486	486	941	0:SP3_SP2_SP3	C[3]	C[3]	N	4:3:4:2:	4:3:4:3:	4:2:	C[3]-4:C[6a]-3:C[3]-4:N-2:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:N-2:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(NN)	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	N(C[3]C[6a]C[3]2)(NN)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(NN){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	N(C[3]C[6a]C[3]2)(NN)	110.9170	0.000	1	110.9170	0.000	1	110.9170	0.000	1	110.9170	0.000	1	117.7530	12.053	10	117.7530	12.053	10
486	486	941	0:SP3_SP2_SP3	C[3]	C[3]	N	4:3:4:2:	4:4:1:1:	4:2:	C[3]-4:C[6a]-3:C[3]-4:N-2:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:N-2:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(NN)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2	N(C[3]C[6a]C[3]2)(NN)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(NN){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2{4|C<3>}	N(C[3]C[6a]C[3]2)(NN)	116.0300	0.000	1	116.0300	0.000	1	116.0300	0.000	1	116.0300	0.000	1	117.7530	12.053	10	117.7530	12.053	10
486	486	941	0:SP3_SP2_SP3	C[3]	C[3]	N	4:4:2:1:	4:4:1:1:	4:3:	C[3]-4:C[3]-4:N-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C-3:	C[3](C[3]C[3]HH)2(NC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	N(C[3]C[3]2H)(CC[6a]H)	C[3](C[3]C[3]HH)2(NC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	N(C[3]C[3]2H)(CC[6a]H)	118.8229	2.662	8	118.8229	7.089	8	118.8229	7.089	8	118.8229	7.089	8	117.7530	12.053	10	117.7530	12.053	10
486	486	944	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5,6]	I	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:I-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	I(C[3,5,5]C[3,5,5,6]2C[3,5,5])	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I){4|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){2|C<4>,4|H<1>}	I(C[3,5,5]C[3,5,5,6]2C[3,5,5])	120.8926	1.030	8	120.8926	1.060	8	120.8926	1.060	8	120.8926	1.060	8	120.8926	1.060	8	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	I	4:4:4:1:	4:4:4:4:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:I-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[3,5,5]-4:	C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I)	I(C[3,5,5]C[3,5,5,6]2C[3,5,5])	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I){4|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I){1|I<1>,5|C<4>,6|H<1>}	I(C[3,5,5]C[3,5,5,6]2C[3,5,5])	121.1312	0.507	4	121.1312	0.257	4	121.1312	0.257	4	121.1312	0.257	4	121.1312	0.257	4	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	I	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:I-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I)	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	I(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I){1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	I(C[3,6]C[3,6]C[3]C[6])	118.5215	0.441	4	118.5215	0.194	4	118.5215	0.194	4	118.5215	0.194	4	118.5215	0.194	4	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3,6]	C[3]	I	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:I-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2	I(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2{1|O<1>,2|C<4>,2|H<1>}	I(C[3,6]C[3,6]C[3]C[6])	116.9645	0.501	4	116.9645	0.251	4	116.9645	0.251	4	116.9645	0.251	4	116.9645	0.251	4	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3,5]	I	4:3:3:1:	3:3:4:3:	4:	C[3,5]-4:N[3,5]-3:C-3:I-1:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO)	I(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I){2|C<3>,2|O<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO){1|H<1>,2|C<3>,2|O<1>}	I(C[3]C[3,5]N[3,5]C)	120.2240	0.000	1	120.2240	0.000	1	120.2240	0.000	1	120.2240	0.000	1	120.2240	0.000	1	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3,6]	I	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:I-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H)	I(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	I(C[3]C[3,6]2H)	121.9170	0.000	1	121.9170	0.000	1	121.9170	0.000	1	121.9170	0.000	1	123.2840	3.737	2	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3,6]	I	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:H-1:I-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO)	I(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO){1|C<4>,4|H<1>}	I(C[3]C[3,6]2H)	124.6510	0.000	1	124.6510	0.000	1	124.6510	0.000	1	124.6510	0.000	1	123.2840	3.737	2	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:F-1:I-1:	C[6a]-3:C[3]-4:C[3]-4:F-1:	C[3]-4:	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I)	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F)	I(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F){2|C<3>,2|H<1>}	I(C[3]C[3]2F)	122.4280	0.000	1	122.4280	0.000	1	122.4280	0.000	1	122.4280	0.000	1	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO)	I(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO){2|C<3>,2|H<1>}	I(C[3]C[3]2H)	121.6510	0.608	3	121.6510	0.370	3	121.6510	0.370	3	121.6510	0.370	3	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:I-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H)	I(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I){2|C<3>}	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H){2|C<3>}	I(C[3]C[3]2F)	121.0740	0.000	1	121.0740	0.000	1	121.0740	0.000	1	120.5263	0.627	6	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	I(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	I(C[3]C[3]2H)	119.6100	0.000	1	119.6100	0.000	1	120.4168	0.694	5	120.5263	0.627	6	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	I(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	I(C[3]C[3]2H)	120.9630	0.000	1	120.9630	0.000	1	120.4168	0.694	5	120.5263	0.627	6	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2	I(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2{2|C<3>}	I(C[3]C[3]2H)	120.5037	0.950	3	120.5037	0.903	3	120.4168	0.694	5	120.5263	0.627	6	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	I(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	I(C[3]C[3]2H)	122.1800	0.000	1	122.1800	0.000	1	122.1800	0.000	1	122.1800	0.000	1	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	I(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	I(C[3]C[3]2H)	121.4440	0.000	1	121.4440	0.000	1	122.8943	1.583	3	122.8943	1.583	3	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	I(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	I(C[3]C[3]2H)	123.5460	0.000	1	123.5460	0.000	1	122.8943	1.583	3	122.8943	1.583	3	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	I(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	I(C[3]C[3]2H)	123.6930	0.000	1	123.6930	0.000	1	122.8943	1.583	3	122.8943	1.583	3	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	I(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	I(C[3]C[3]2H)	122.3670	0.000	1	122.3670	0.000	1	122.3670	0.000	1	122.3670	0.000	1	121.6821	1.525	16	120.7004	3.710	39
486	486	944	0:SP3_SP-NON_SP3	C[3]	C[3]	I	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	I(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	I(C[3]C[3]2H)	123.1440	0.000	1	123.1440	0.000	1	123.1440	0.000	1	123.1440	0.000	1	121.6821	1.525	16	120.7004	3.710	39
486	486	945	0:SP3_SP3_SP3	C[3,5,5]	C[3,5]	P	4:4:4:3:	4:4:3:1:	4:3:3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:P-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:C[6a]-3:C[6a]-3:	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H)	P(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)2	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2){4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	P(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)2	115.4030	0.000	1	115.4030	0.000	1	115.4030	0.000	1	115.4030	0.000	1	120.2055	46.128	2	118.1938	18.312	6
486	486	945	0:SP3_SP3_SP3	C[3,5,5]	C[3,5]	P	4:4:4:3:	4:4:3:3:	4:3:3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:P-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:P-3:	C[3,5,5]-4:C[6a]-3:C[6a]-3:	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2)	P(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)2	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2){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]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2){2|H<1>,4|C<3>}	P(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)2	125.0080	0.000	1	125.0080	0.000	1	125.0080	0.000	1	125.0080	0.000	1	120.2055	46.128	2	118.1938	18.312	6
486	486	945	0:SP3_SP3_SP3	C[3,5]	C[3,5,5]	P	4:4:3:3:	4:4:4:3:	4:3:3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:P-3:	C[3,5]-4:C[3,5]-4:C[5,5]-4:P-3:	C[3,5]-4:C[6a]-3:C[6a]-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]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2)	P(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)2	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2){4|C<3>}	P(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)2	118.6080	0.000	1	118.6080	0.000	1	118.6080	0.000	1	118.6080	0.000	1	118.6080	0.000	1	118.1938	18.312	6
486	486	945	0:SP3_SP3_SP3	C[3,5]	C[3,5]	P	4:4:3:3:	4:4:3:1:	4:3:3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:P-3:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[6a]-3:C[6a]-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]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2)	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H)	P(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)2	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	P(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)2	112.2060	0.000	1	112.2060	0.000	1	112.2060	0.000	1	112.2060	0.000	1	112.2060	0.000	1	118.1938	18.312	6
486	486	945	0:SP3_SP3_SP3	C[3]	C[3]	P	4:4:3:1:	4:4:1:1:	3:4:2:	C[3]-4:C[3]-4:P-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:N-2:	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	P(C[6a]C[6a]2)(C[3]C[3]2H)(NP)	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	P(C[6a]C[6a]2)(C[3]C[3]2H)(NP)	118.9690	0.331	2	118.9690	0.110	2	118.9690	0.110	2	118.9690	0.110	2	118.9690	0.110	2	118.1938	18.312	6
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,4,5]	H	10:4:4:1:	10:4:4:4:	4:	Nb[5x3,4,6]-10:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,4,6]-10:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	C[3,3,5]-4:	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,4,5](Nb[5x3,4,6]C[3,3,5]4N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)2(Si[4]N[4,6]CC)	H(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]C[3,3,5])	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){4|C<4>,4|H<1>}	C[3,3,4,5](Nb[5x3,4,6]C[3,3,5]4N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)2(Si[4]N[4,6]CC){2|C<4>,4|H<1>}	H(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]C[3,3,5])	125.3090	0.256	2	125.3090	0.066	2	125.3090	0.066	2	125.3090	0.066	2	125.2471	0.099	8	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,4,5]	H	12:4:4:1:	12:4:4:4:	4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	C[3,3,5]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC)	H(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){2|H<1>,6|C<4>}	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC){1|H<1>,5|C<4>}	H(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])	124.9260	0.187	3	124.9260	0.035	3	125.2265	0.124	6	125.2265	0.124	6	125.2471	0.099	8	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,4,5]	H	12:4:4:1:	12:4:4:4:	4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:Si[4]-4:	C[3,3,5]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H)	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC)	H(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H){1|H<1>,7|C<4>}	C[3,3,4,5](Nb[10x3,4]C[3,3,4,5]C[3,3,5]8ClN)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)2(Si[4]C[3,3,4,5]CC){1|H<1>,5|C<4>}	H(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])	125.5270	0.067	3	125.5270	0.005	3	125.2265	0.124	6	125.2265	0.124	6	125.2471	0.099	8	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	10:4:4:1:	10:4:4:1:	4:	Nb[5x3,4,6]-10:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,4,6]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	H(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]C[3,3,5])	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){4|C<4>,4|H<1>}	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){1|Si<4>,2|C<4>,3|H<1>}	H(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]C[3,3,5])	125.2535	0.323	2	125.2535	0.104	2	125.2535	0.104	2	125.9287	0.211	16	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	10:4:4:1:	10:4:4:1:	4:	Nb[5x3,4,6]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,4,6]-10:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	H(C[3,3,5]Nb[5x3,4,6]C[3,3,5]2)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){1|Si<4>,2|C<4>,3|H<1>}	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,4,5]Nb[5x3,4,6]C[3,3,5]Si[4])(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){4|C<4>,4|H<1>}	H(C[3,3,5]Nb[5x3,4,6]C[3,3,5]2)	126.0690	0.468	2	126.0690	0.219	2	126.0690	0.219	2	125.9287	0.211	16	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	10:4:4:1:	10:4:4:1:	4:	Nb[5x3,4,6]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,4,6]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H)	H(C[3,3,5]Nb[5x3,4,6]C[3,3,5]2)	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){1|Si<4>,2|C<4>,3|H<1>}	C[3,3,5](Nb[5x3,4,6]C[3,3,4,5]C[3,3,5]3N[4,6]N[6]Cl3)(C[3,3,5]Nb[5x3,4,6]C[3,3,4,5]H)(C[3,3,5]Nb[5x3,4,6]C[3,3,5]H)(H){1|Si<4>,2|C<4>,3|H<1>}	H(C[3,3,5]Nb[5x3,4,6]C[3,3,5]2)	126.1020	0.526	2	126.1020	0.277	2	126.1020	0.277	2	125.9287	0.211	16	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	10:4:4:1:	10:4:4:1:	4:	Nb[5x3,5,5]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-10:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4S[5,5]S[5]2Cl2)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4S[5,5]S[5]2Cl2)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	H(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4S[5,5]S[5]2Cl2)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){2|H<1>,4|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4S[5,5]S[5]2Cl2)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){2|H<1>,4|C<4>}	H(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)	126.0010	0.408	10	126.0010	0.166	10	126.0010	0.166	10	125.9287	0.211	16	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	11:4:4:1:	11:4:4:1:	4:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H)	H(C[3,3,5]Nb[8x3,5]C[3,3,5]2)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H){2|Cl<1>,2|H<1>,7|C<4>}	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H){2|Cl<1>,1|H<1>,8|C<4>}	H(C[3,3,5]Nb[8x3,5]C[3,3,5]2)	125.2255	0.148	2	125.2255	0.022	2	125.6015	0.091	6	125.8294	10.409	25	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	11:4:4:1:	11:4:4:1:	4:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H)	H(C[3,3,5]Nb[8x3,5]C[3,3,5]2)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H){2|Cl<1>,1|H<1>,8|C<4>}	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H){2|Cl<1>,2|H<1>,7|C<4>}	H(C[3,3,5]Nb[8x3,5]C[3,3,5]2)	125.8035	0.066	2	125.8035	0.004	2	125.6015	0.091	6	125.8294	10.409	25	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	11:4:4:1:	11:4:4:1:	4:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H)	H(C[3,3,5]Nb[8x3,5]C[3,3,5]2)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H){2|Cl<1>,1|H<1>,8|C<4>}	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(H){2|Cl<1>,1|H<1>,8|C<4>}	H(C[3,3,5]Nb[8x3,5]C[3,3,5]2)	125.7755	0.053	2	125.7755	0.003	2	125.6015	0.091	6	125.8294	10.409	25	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	11:4:4:1:	11:4:4:1:	4:	Nb[9x3]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[9x3]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[9x3]C[3,3,5]4Nb[9x3]B[3,3]H[3]2N[3]2)(C[3,3,5]C[3,3,5]Nb[9x3]H)2(H)	C[3,3,5](Nb[9x3]C[3,3,5]4Nb[9x3]B[3,3]H[3]2N[3]2)(C[3,3,5]C[3,3,5]Nb[9x3]H)2(H)	H(C[3,3,5]C[3,3,5]2Nb[9x3])	C[3,3,5](Nb[9x3]C[3,3,5]4Nb[9x3]B[3,3]H[3]2N[3]2)(C[3,3,5]C[3,3,5]Nb[9x3]H)2(H){1|B<5>,2|C<3>,2|H<2>,4|H<1>,5|C<4>}	C[3,3,5](Nb[9x3]C[3,3,5]4Nb[9x3]B[3,3]H[3]2N[3]2)(C[3,3,5]C[3,3,5]Nb[9x3]H)2(H){1|B<5>,2|C<3>,2|H<2>,4|H<1>,5|C<4>}	H(C[3,3,5]C[3,3,5]2Nb[9x3])	125.9014	3.719	19	125.9014	13.831	19	125.9014	13.831	19	125.8294	10.409	25	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	11:4:4:1:	11:4:4:4:	4:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[8x3,5]-11:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5]-4:	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(CH3)	H(C[3,3,5]Nb[8x3,5]C[3,3,5]2)	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]C)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)(H){2|Cl<1>,2|H<1>,7|C<4>}	C[3,3,5](Nb[8x3,5]Nb[8x3,5]C[3,3,5]4S[3,5,5]2O[3]Cl2)(C[3,3,5]Nb[8x3,5]C[3,3,5]H)2(CH3){2|Cl<1>,2|H<1>,7|C<4>}	H(C[3,3,5]Nb[8x3,5]C[3,3,5]2)	125.2260	0.109	2	125.2260	0.012	2	125.2260	0.012	2	125.2260	0.012	2	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	12:4:4:1:	12:4:4:1:	4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	H(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H){1|H<1>,7|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){1|Si<4>,1|H<1>,4|C<4>}	H(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])	125.5070	0.143	3	125.5070	0.020	3	125.5070	0.020	3	125.6032	0.028	6	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	12:4:4:1:	12:4:4:1:	4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H)	H(C[3,3,5]Nb[10x3,4]C[3,3,5]2)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(H){1|H<1>,7|C<4>}	H(C[3,3,5]Nb[10x3,4]C[3,3,5]2)	125.6993	0.148	3	125.6993	0.022	3	125.6993	0.022	3	125.6032	0.028	6	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	12:4:4:1:	12:4:4:4:	4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH)	H(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){2|H<1>,6|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH){1|Si<4>,1|H<1>,4|C<4>}	H(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])	125.0830	0.000	1	125.0830	0.000	1	125.0523	0.014	3	125.3922	0.150	6	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	12:4:4:1:	12:4:4:4:	4:	Nb[10x3,4]-12:C[3,3,4,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3)	H(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,4,5]Nb[10x3,4]C[3,3,5]Si[4])(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){2|H<1>,6|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3){1|Si<4>,1|H<1>,4|C<4>}	H(C[3,3,5]C[3,3,4,5]Nb[10x3,4]C[3,3,5])	125.0370	0.161	2	125.0370	0.026	2	125.0523	0.014	3	125.3922	0.150	6	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	12:4:4:1:	12:4:4:4:	4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH)	H(C[3,3,5]Nb[10x3,4]C[3,3,5]2)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CCCH){1|Si<4>,1|H<1>,4|C<4>}	H(C[3,3,5]Nb[10x3,4]C[3,3,5]2)	125.7240	0.000	1	125.7240	0.000	1	125.7320	0.015	3	125.3922	0.150	6	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	12:4:4:1:	12:4:4:4:	4:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[10x3,4]-12:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5]-4:	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3)	H(C[3,3,5]Nb[10x3,4]C[3,3,5]2)	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]C)(H){1|Si<4>,1|H<1>,4|C<4>}	C[3,3,5](Nb[10x3,4]C[3,3,4,5]2C[3,3,5]7ClN)(C[3,3,5]C[3,3,4,5]Nb[10x3,4]H)(C[3,3,5]Nb[10x3,4]C[3,3,5]H)(CH3){1|Si<4>,1|H<1>,4|C<4>}	H(C[3,3,5]Nb[10x3,4]C[3,3,5]2)	125.7360	0.171	2	125.7360	0.029	2	125.7320	0.015	3	125.3922	0.150	6	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	13:4:4:1:	13:4:4:1:	4:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H)	H(C[3,3,5]C[3,3,5]2Nb[12x3])	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H){4|C<3>,6|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H){4|C<3>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[12x3])	125.8100	0.000	1	125.8100	0.000	1	125.9844	0.074	11	125.8961	0.115	15	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	13:4:4:1:	13:4:4:1:	4:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(H)	H(C[3,3,5]C[3,3,5]2Nb[12x3])	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(H){4|C<3>,6|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(H){4|C<3>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[12x3])	126.0018	0.281	10	126.0018	0.079	10	125.9844	0.074	11	125.8961	0.115	15	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	13:4:4:1:	13:4:4:1:	4:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3x3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H)	H(C[3,3,5]C[3,3,5]2Nb[12x3])	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H){4|C<3>,6|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H){4|C<3>,7|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[12x3])	126.0020	0.181	2	126.0020	0.033	2	126.0020	0.033	2	125.8961	0.115	15	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	13:4:4:1:	13:4:4:1:	4:	Nb[12x3]-13:C[3x3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H)	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H)	H(C[3,3,5]C[3,3,5]C[3x3,5]Nb[12x3])	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H){4|C<3>,7|H<1>}	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(C[3,3,5]C[3x3,5]Nb[12x3]H)(H){4|C<3>,6|H<1>}	H(C[3,3,5]C[3,3,5]C[3x3,5]Nb[12x3])	125.3050	0.151	2	125.3050	0.023	2	125.3050	0.023	2	125.8961	0.115	15	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.1290	0.008	2	125.1290	0.000	2	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Br2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Br2)(H){1|C<3>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H){2|C<3>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.0545	0.320	4	126.0545	0.103	4	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|C<3>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<3>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.0497	0.292	3	125.5399	0.338	7	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|C<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.1575	0.404	4	125.5399	0.338	7	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Te2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Te2)(H){1|C<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H){2|C<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.3768	0.176	4	125.3768	0.031	4	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Br2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H){2|C<3>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Br2)(H){1|C<3>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.8340	0.200	4	125.8340	0.040	4	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H){2|C<3>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(H){2|C<3>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.8080	0.236	4	125.8080	0.056	4	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H){2|Si<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H){2|Si<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.1160	0.491	4	126.1160	0.241	4	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CH)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H){2|Si<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CH)(H){1|Si<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.1178	0.427	4	126.1178	0.182	4	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H){2|Si<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H){2|Si<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.9054	0.392	8	125.9054	0.154	8	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CP)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H){2|Si<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CP)(H){1|Si<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.9571	0.397	8	125.9571	0.158	8	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.1795	0.340	2	126.1795	0.116	2	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<3>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|C<3>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.6827	0.223	4	125.9714	0.330	8	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|C<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.2600	0.706	4	125.9714	0.330	8	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.2490	0.194	4	126.0449	0.267	12	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<3>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<3>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.6483	0.290	4	126.0449	0.267	12	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){2|C<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.2375	0.735	4	126.0449	0.267	12	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|B<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.1755	0.086	2	126.1755	0.007	2	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NO)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NO)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NO)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NO)(H){7|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.0181	0.903	20	126.0181	0.816	20	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NP)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NP)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9NP)(H){7|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.8569	0.478	37	125.8569	0.228	37	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Se2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Se2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Se2)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Se2)(H){7|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.9928	0.405	28	125.9928	0.164	28	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Te2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H){2|C<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Te2)(H){1|C<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.0948	0.097	4	126.0948	0.009	4	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H){2|C<4>,5|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(H){2|C<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.1457	0.127	4	126.1457	0.016	4	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CH)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CH)(H){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(H){2|Si<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	124.8037	0.405	4	124.8037	0.164	4	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CP)(H){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(H){2|Si<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.4292	0.582	8	125.4292	0.339	8	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|B<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,1|B<4>,5|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.1700	0.113	2	125.1700	0.013	2	125.8722	0.310	180	125.8722	0.310	180	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:3:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-3:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Br2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(COO)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Br2)(H){1|C<3>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(COO){1|C<3>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.2493	0.339	4	126.2493	0.115	4	126.1496	0.075	8	126.1496	0.075	8	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:3:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-3:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(COO)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|C<3>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(COO){1|C<3>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	126.0500	0.186	4	126.0500	0.034	4	126.1496	0.075	8	126.1496	0.075	8	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:4:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:B-4:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(BC[6a]2Cl)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]B)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(BC[6a]2Cl){1|Si<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.0775	0.035	2	125.0775	0.001	2	125.0775	0.001	2	125.2197	0.195	24	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:4:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(CC3)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|C<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(CC3){1|C<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.1545	0.316	4	125.1545	0.100	4	125.2472	0.065	8	125.2197	0.195	24	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:4:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-4:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Te2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(CC3)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]C)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Te2)(H){1|C<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Te2)(CC3){1|C<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.3400	0.171	4	125.3400	0.029	4	125.2472	0.065	8	125.2197	0.195	24	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:4:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:Si-4:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CH)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(SiC3)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CH)(H){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CH)(SiC3){1|Si<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	124.7848	0.395	4	124.7848	0.156	4	125.2244	0.307	14	125.2197	0.195	24	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:4:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:Si-4:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(SiC3)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9CP)(H){1|Si<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9CP)(SiC3){1|Si<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.4486	0.579	8	125.4486	0.335	8	125.2244	0.307	14	125.2197	0.195	24	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:12:1:	4:4:12:4:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:Si-4:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(SiC3)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]Si)(C[3,3,5]C[3,3,5]Nb[10x3]H)(Nb[10x3]C[3,3,5]9Cl2)(H){1|B<4>,6|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(SiC3){1|B<4>,6|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.2065	0.032	2	125.2065	0.001	2	125.2244	0.307	14	125.2197	0.195	24	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:13:1:	4:4:13:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-13:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Si2H)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Si2H)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Si2H)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Si2H)(H){7|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.9183	1.798	89	125.9183	3.231	89	125.9263	2.892	109	125.8923	2.636	121	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:13:1:	4:4:13:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-13:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9SiHH)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9SiHH)(H)	H(C[3,3,5]C[3,3,5]2Nb[10x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9SiHH)(H){7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9SiHH)(H){7|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[10x3])	125.9618	1.212	20	125.9618	1.468	20	125.9263	2.892	109	125.8923	2.636	121	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:13:1:	4:4:13:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(H)	H(C[3,3,5]C[3,3,5]2Nb[11x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(H){2|Si<4>,2|C<3>,7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(H){2|Si<4>,2|C<3>,7|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[11x3])	125.8847	0.224	4	125.8847	0.050	4	125.5835	0.251	12	125.8923	2.636	121	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:13:1:	4:4:13:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]Si)(C[3,3,5]C[3,3,5]Nb[11x3]H)(Nb[11x3]C[3,3,5]9C[3]2H)(H)	H(C[3,3,5]C[3,3,5]2Nb[11x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(H){2|Si<4>,2|C<3>,7|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]Si)(C[3,3,5]C[3,3,5]Nb[11x3]H)(Nb[11x3]C[3,3,5]9C[3]2H)(H){1|Si<4>,2|C<3>,8|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[11x3])	125.9142	0.253	4	125.9142	0.064	4	125.5835	0.251	12	125.8923	2.636	121	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:13:1:	4:4:13:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]Si)(C[3,3,5]C[3,3,5]Nb[11x3]H)(Nb[11x3]C[3,3,5]9C[3]2H)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(H)	H(C[3,3,5]C[3,3,5]2Nb[11x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]Si)(C[3,3,5]C[3,3,5]Nb[11x3]H)(Nb[11x3]C[3,3,5]9C[3]2H)(H){1|Si<4>,2|C<3>,8|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(H){2|Si<4>,2|C<3>,7|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[11x3])	124.9515	0.084	4	124.9515	0.007	4	125.5835	0.251	12	125.8923	2.636	121	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:13:1:	4:4:13:4:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[11x3]-13:Si-4:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]Si)(C[3,3,5]C[3,3,5]Nb[11x3]H)(Nb[11x3]C[3,3,5]9C[3]2H)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(SiC3)	H(C[3,3,5]C[3,3,5]2Nb[11x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]Si)(C[3,3,5]C[3,3,5]Nb[11x3]H)(Nb[11x3]C[3,3,5]9C[3]2H)(H){1|Si<4>,2|C<3>,8|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[11x3]H)2(Nb[11x3]C[3,3,5]9C[3]2H)(SiC3){1|Si<4>,2|C<3>,8|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[11x3])	124.9725	0.067	4	124.9725	0.004	4	124.9725	0.004	4	124.9725	0.004	4	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3,6]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3,6]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2N)(H)	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2N)(H)	H(C[3,3,5]Nb[5x3,6]C[3,3,5]2)	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2N)(H){2|H<1>,4|C<3>}	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2N)(H){2|H<1>,4|C<3>}	H(C[3,3,5]Nb[5x3,6]C[3,3,5]2)	125.9943	0.199	19	125.9943	0.040	19	125.9943	0.040	19	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4CNN)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4CNN)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4CNN)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4CNN)(H){2|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	126.0123	0.874	9	126.0123	0.764	9	125.9056	0.410	60	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2N)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2N)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2N)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2N)(H){2|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	126.0053	0.676	10	126.0053	0.457	10	125.9056	0.410	60	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H){1|Si<4>,1|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H){1|Si<4>,1|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	125.6495	1.720	2	125.6495	2.960	2	125.9056	0.410	60	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4Cl2O)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H){1|Si<4>,1|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4Cl2O)(H){2|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	126.6360	1.844	2	126.6360	3.401	2	125.9056	0.410	60	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNN)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNN)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNN)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNN)(H){2|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	126.0034	0.289	10	126.0034	0.084	10	125.9056	0.410	60	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H){1|Si<4>,1|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H){1|Si<4>,1|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	126.0945	0.159	2	126.0945	0.025	2	125.9056	0.410	60	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4ClNO)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H){1|Si<4>,1|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4ClNO)(H){2|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	126.1375	0.218	2	126.1375	0.048	2	125.9056	0.410	60	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4SiNP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4SiNP)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4SiNP)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4SiNP)(H){2|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	125.6978	0.344	19	125.6978	0.118	19	125.9056	0.410	60	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4Cl2O)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4Cl2O)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(H){1|Si<4>,1|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	126.1920	1.035	2	126.1920	1.072	2	125.9056	0.410	60	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4ClNO)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4ClNO)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(H){1|Si<4>,1|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	125.2305	0.040	2	125.2305	0.002	2	125.9056	0.410	60	125.9269	0.321	79	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:4:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:Si-4:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4Cl2O)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(SiC3)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4Cl2O)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4Cl2O)(SiC3){2|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	124.1565	0.870	2	124.1565	0.758	2	124.6902	0.633	4	124.6902	0.633	4	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:8:1:	4:4:8:4:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-8:Si-4:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4ClNO)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(SiCCO)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]Si)(C[3,3,5]C[3,3,5]Nb[5x3]H)(Nb[5x3]C[3,3,5]4ClNO)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClNO)(SiCCO){2|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	125.2240	0.037	2	125.2240	0.001	2	124.6902	0.633	4	124.6902	0.633	4	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:9:1:	4:4:9:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3,6]-9:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3,6]-9:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2HN)(H)	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2HN)(H)	H(C[3,3,5]Nb[5x3,6]C[3,3,5]2)	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2HN)(H){2|H<1>,4|C<3>}	C[3,3,5](C[3,3,5]Nb[5x3,6]C[3,3,5]H)2(Nb[5x3,6]C[3,3,5]4N[6]2HN)(H){2|H<1>,4|C<3>}	H(C[3,3,5]Nb[5x3,6]C[3,3,5]2)	126.0087	0.494	20	126.0087	0.244	20	126.0087	0.244	20	125.9283	0.171	33	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:9:1:	4:4:9:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-9:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-9:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClRhNP)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClRhNP)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClRhNP)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4ClRhNP)(H){2|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	125.7219	0.166	9	125.7219	0.027	9	125.8046	0.041	13	125.9283	0.171	33	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	4:4:9:1:	4:4:9:1:	4:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-9:H-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[5x3]-9:H-1:	C[3,3,5]-4:	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4GeC3)(H)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4GeC3)(H)	H(C[3,3,5]C[3,3,5]2Nb[5x3])	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4GeC3)(H){2|H<1>}	C[3,3,5](C[3,3,5]C[3,3,5]Nb[5x3]H)2(Nb[5x3]C[3,3,5]4GeC3)(H){2|H<1>}	H(C[3,3,5]C[3,3,5]2Nb[5x3])	125.9908	0.160	4	125.9908	0.026	4	125.8046	0.041	13	125.9283	0.171	33	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	9:4:4:1:	9:4:4:1:	4:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	H(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H){2|H<1>,4|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){1|H<1>,5|C<4>}	H(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)	125.8955	0.186	4	125.8955	0.034	4	125.9209	0.027	12	125.9209	0.027	12	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	9:4:4:1:	9:4:4:1:	4:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H)	H(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){1|H<1>,5|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H){2|H<1>,4|C<4>}	H(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)	125.9183	0.190	4	125.9183	0.036	4	125.9209	0.027	12	125.9209	0.027	12	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	9:4:4:1:	9:4:4:1:	4:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	C[3,3,5]-4:	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H)	H(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){1|H<1>,5|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(H){1|H<1>,5|C<4>}	H(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)	125.9490	0.164	4	125.9490	0.027	4	125.9209	0.027	12	125.9209	0.027	12	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3,3,5]	H	9:4:4:1:	9:4:4:4:	4:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:H-1:	Nb[5x3,5,5]-9:C[3,3,5]-4:C[3,3,5]-4:C-4:	C[3,3,5]-4:	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(CH3)	H(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]C)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)(H){2|H<1>,4|C<4>}	C[3,3,5](Nb[5x3,5,5]C[3,3,5]4O[5,5]S[5]2O)(C[3,3,5]Nb[5x3,5,5]C[3,3,5]H)2(CH3){2|H<1>,4|C<4>}	H(C[3,3,5]Nb[5x3,5,5]C[3,3,5]2)	125.8510	0.237	4	125.8510	0.056	4	125.8510	0.056	4	125.8510	0.056	4	125.8383	1.278	539	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,5]	C[3x3,5]	H	13:4:4:1:	13:4:4:5:	4:	Nb[12x3]-13:C[3x3,5]-4:C[3,3,5]-4:H-1:	Nb[12x3]-13:C[3,3,5]-4:C[3,3,5]-4:B[3,3]-5:	C[3,3,5]-4:	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H)	C[3x3,5](Nb[12x3]C[3,3,5]9B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(B[3,3]Nb[12x3]C[6a]2H[3])	H(C[3,3,5]C[3,3,5]C[3x3,5]Nb[12x3])	C[3,3,5](Nb[12x3]C[3,3,5]8C[3x3,5]B[3,3]C[6a]H[3])(C[3x3,5]C[3,3,5]Nb[12x3]B[3,3])(C[3,3,5]C[3,3,5]Nb[12x3]H)(H){4|C<3>,7|H<1>}	C[3x3,5](Nb[12x3]C[3,3,5]9B[3,3]C[6a]H[3])(C[3,3,5]C[3,3,5]Nb[12x3]H)2(B[3,3]Nb[12x3]C[6a]2H[3]){6|C<3>,7|H<1>}	H(C[3,3,5]C[3,3,5]C[3x3,5]Nb[12x3])	125.3135	0.146	2	125.3135	0.021	2	125.3135	0.021	2	125.3135	0.021	2	125.3135	0.021	2	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,6]	C[3,3,4,6]	H	13:4:4:1:	3:4:4:3:	4:	Nb[12x3,4,4]-13:C[3,3,4,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-3:C[3,3,6]-4:C[3,3,6]-4:N[4]-3:	C[3,3,6]-4:	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,4,6](Nb[12x3,4,4]C[3,3,4,6]C[3,3,6]10Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(N[4]Nb[4,4]C[6a])	H(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]C[3,3,6])	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){1|C<3>,3|N<3>,8|H<1>}	C[3,3,4,6](Nb[12x3,4,4]C[3,3,4,6]C[3,3,6]10Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(N[4]Nb[4,4]C[6a]){2|C<3>,3|N<3>,8|H<1>}	H(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]C[3,3,6])	119.9573	0.250	4	119.9573	0.062	4	119.9573	0.062	4	119.9573	0.062	4	119.9573	0.062	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,6]	C[3,3,6]	H	13:4:4:1:	13:4:4:1:	4:	Nb[12x3,4,4]-13:C[3,3,4,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	C[3,3,6]-4:	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	H(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]C[3,3,6])	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){1|C<3>,3|N<3>,8|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){4|N<3>,7|H<1>}	H(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]C[3,3,6])	119.9453	0.249	4	119.9453	0.062	4	119.9453	0.062	4	119.7860	0.185	14	119.8731	0.242	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,6]	C[3,3,6]	H	13:4:4:1:	13:4:4:1:	4:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-13:C[3,3,4,6]-4:C[3,3,6]-4:H-1:	C[3,3,6]-4:	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	H(C[3,3,6]Nb[12x3,4,4]C[3,3,6]2)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){4|N<3>,7|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,4,6]Nb[12x3,4,4]C[3,3,6]N[4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){1|C<3>,3|N<3>,8|H<1>}	H(C[3,3,6]Nb[12x3,4,4]C[3,3,6]2)	119.9390	0.293	4	119.9390	0.086	4	119.9390	0.086	4	119.7860	0.185	14	119.8731	0.242	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,6]	C[3,3,6]	H	13:4:4:1:	13:4:4:1:	4:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	C[3,3,6]-4:	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(H)	H(C[3,3,6]Nb[12x3,4,4]C[3,3,6]2)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){4|N<3>,7|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(H){4|N<3>,7|H<1>}	H(C[3,3,6]Nb[12x3,4,4]C[3,3,6]2)	120.0703	0.124	3	120.0703	0.015	3	119.5778	0.301	6	119.7860	0.185	14	119.8731	0.242	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,6]	C[3,3,6]	H	13:4:4:1:	13:4:4:1:	4:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	Nb[12x3,4,4]-13:C[3,3,6]-4:C[3,3,6]-4:H-1:	C[3,3,6]-4:	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(H)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H)	H(C[3,3,6]Nb[12x3,4,4]C[3,3,6]2)	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)2(H){4|N<3>,7|H<1>}	C[3,3,6](Nb[12x3,4,4]C[3,3,4,6]2C[3,3,6]9Nb[4,4])(C[3,3,6]Nb[12x3,4,4]C[3,3,4,6]H)(C[3,3,6]Nb[12x3,4,4]C[3,3,6]H)(H){4|N<3>,7|H<1>}	H(C[3,3,6]Nb[12x3,4,4]C[3,3,6]2)	119.0853	0.101	3	119.0853	0.010	3	119.5778	0.301	6	119.7860	0.185	14	119.8731	0.242	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,6]	C[3,3,6]	H	5:4:4:1:	5:4:4:4:	4:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:H-1:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:C-4:	C[3,3,6]-4:	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C)(C[3,5,6]B[3x3,5]C[5,6]Si)(H)	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH)	H(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C)(C[3,5,6]B[3x3,5]C[5,6]Si)(H){1|Si<4>,1|B<3>,3|C<3>}	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]H)(C[3,5,6]B[3x3,5]C[5,6]Si)(CCHH){1|Si<4>,4|C<3>}	H(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])	121.0310	0.000	1	121.0310	0.000	1	121.0310	0.000	1	121.0310	0.000	1	119.8731	0.242	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,6]	C[3,3,6]	H	7:4:4:1:	7:4:4:1:	4:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	C[3,3,6]-4:	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H)	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H)	H(C[3,3,6]Nb[3x3,5,6]C[3,3,6]C[3,5,6])	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H){1|Nb<8>,1|C<4>,2|H<1>,4|C<3>}	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H){1|Nb<8>,1|C<4>,2|H<1>,4|C<3>}	H(C[3,3,6]Nb[3x3,5,6]C[3,3,6]C[3,5,6])	119.9035	0.101	2	119.9035	0.010	2	119.9035	0.010	2	119.9035	0.010	2	119.8731	0.242	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,6]	C[3,5,6]	H	5:4:4:1:	5:4:3:4:	4:	B[3x3,5]-5:C[3,3,6]-4:C[3,5,6]-4:H-1:	B[3x3,5]-5:C[3,3,6]-4:C[5,6]-3:Si-4:	C[3,3,6]-4:	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C)(C[3,5,6]B[3x3,5]C[5,6]Si)(H)	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)	H(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])	C[3,3,6](B[3x3,5]C[3,3,6]C[3,5,6]2C[6a])(C[3,3,6]B[3x3,5]C[3,5,6]C)(C[3,5,6]B[3x3,5]C[5,6]Si)(H){1|Si<4>,1|B<3>,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>}	H(C[3,3,6]B[3x3,5]C[3,3,6]C[3,5,6])	124.2120	0.000	1	124.2120	0.000	1	124.2120	0.000	1	124.2120	0.000	1	122.3040	8.608	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,6]	C[3,5,6]	H	7:4:4:1:	7:4:4:1:	4:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	C[3,3,6]-4:	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H)	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	H(C[3,3,6]Nb[3x3,5,6]C[3,3,6]C[3,5,6])	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H){1|Nb<8>,1|C<4>,2|H<1>,4|C<3>}	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|N<3>,3|C<4>,3|H<1>,4|C<3>}	H(C[3,3,6]Nb[3x3,5,6]C[3,3,6]C[3,5,6])	119.7985	0.012	2	119.7985	0.000	2	119.7985	0.000	2	119.7985	0.000	2	122.3040	8.608	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3,6]	C[3,5,6]	H	9:3:4:1:	9:4:3:1:	4:	I[8x3,5]-9:C[3,3,6]-3:C[3,5,6]-4:H-1:	I[8x3,5]-9:C[3,3,6]-4:C[5,6]-3:H-1:	C[3,3,6]-4:	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H)	C[3,5,6](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)	H(C[3,3,6]C[3,3,6]C[3,5,6]I[8x3,5])	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H){1|H<1>,1|O<1>,6|C<4>}	C[3,5,6](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>}	H(C[3,3,6]C[3,3,6]C[3,5,6]I[8x3,5])	125.4070	0.000	1	125.4070	0.000	1	125.4070	0.000	1	125.4070	0.000	1	122.3040	8.608	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	4:4:4:1:	4:4:4:3:	4:	C[3,3]-4:C[3]-4:C[3]-4:H-1:	C[3,3]-4:C[3]-4:C[3]-4:S-3:	C[3,3]-4:	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]O)	H(C[3,3]C[3,3]C[3]2)	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]O)	H(C[3,3]C[3,3]C[3]2)	129.4180	0.000	1	129.4180	0.000	1	129.4180	0.000	1	129.4180	0.000	1	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,3]-4:C[3]-4:C[3]-4:H-1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3,3]-4:	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	H(C[3,3]C[3,3]C[3]2)	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	H(C[3,3]C[3,3]C[3]2)	129.0790	0.000	1	129.0790	0.000	1	129.0790	0.000	1	129.0790	0.000	1	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	5:5:4:1:	5:5:4:1:	4:	C[3]-5:C[3]-5:C[3,3]-4:H-1:	C[3]-5:C[3]-5:C[3,3]-4:H-1:	C[3,3]-4:	C[3,3](C[3]C[3,3]CHH)2(C[3,3]C[3]2H)(H)	C[3,3](C[3]C[3,3]CHH)2(C[3,3]C[3]2H)(H)	H(C[3,3]C[3,3]C[3]2)	C[3,3](C[3]C[3,3]CHH)2(C[3,3]C[3]2H)(H)	C[3,3](C[3]C[3,3]CHH)2(C[3,3]C[3]2H)(H)	H(C[3,3]C[3,3]C[3]2)	154.6260	0.000	1	154.6260	0.000	1	154.6260	0.000	1	154.6260	0.000	1	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	6:4:4:1:	6:4:3:4:	4:	Nb[3x3,5]-6:C[3,5]-4:C[3,3]-4:H-1:	Nb[3x3,5]-6:C[3,3]-4:N[3]-3:C-4:	C[3,3]-4:	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,5]Nb[3x3,5]C[5,5,6]C)(C[3,3]Nb[3x3,5]N[3]C)(H)	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,5]H)(N[3]Nb[3x3,5]C[6a])(CH3)	H(C[3,3]Nb[3x3,5]C[3,3]C[3,5])	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,5]Nb[3x3,5]C[5,5,6]C)(C[3,3]Nb[3x3,5]N[3]C)(H){1|C<3>,1|H<1>,3|C<4>}	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,5]H)(N[3]Nb[3x3,5]C[6a])(CH3){2|C<3>,4|C<4>}	H(C[3,3]Nb[3x3,5]C[3,3]C[3,5])	114.4620	0.000	1	114.4620	0.000	1	114.4620	0.000	1	114.4620	0.000	1	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	7:4:3:1:	7:4:3:1:	4:	Nb[3x3]-7:C[3,3]-4:N[3]-3:H-1:	Nb[3x3]-7:C[3,3]-4:N[3]-3:H-1:	C[3,3]-4:	C[3,3](Nb[3x3]C[3,3]N[3]2Cl3)(C[3,3]Nb[3x3]N[3]H)(N[3]Nb[3x3]C[6a])(H)	C[3,3](Nb[3x3]C[3,3]N[3]2Cl3)(C[3,3]Nb[3x3]N[3]H)(N[3]Nb[3x3]C[6a])(H)	H(C[3,3]Nb[3x3]C[3,3]N[3])	C[3,3](Nb[3x3]C[3,3]N[3]2Cl3)(C[3,3]Nb[3x3]N[3]H)(N[3]Nb[3x3]C[6a])(H){3|C<3>}	C[3,3](Nb[3x3]C[3,3]N[3]2Cl3)(C[3,3]Nb[3x3]N[3]H)(N[3]Nb[3x3]C[6a])(H){3|C<3>}	H(C[3,3]Nb[3x3]C[3,3]N[3])	115.2660	0.318	2	115.2660	0.101	2	115.2660	0.101	2	115.2660	0.101	2	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	7:4:4:1:	7:4:3:4:	4:	Nb[4x3,4]-7:C[3,3]-4:C[3,3]-4:H-1:	Nb[4x3,4]-7:C[3,3]-4:N[3]-3:C-4:	C[3,3]-4:	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,4]C)(C[3,3]Nb[4x3,4]N[3]C)(H)	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]H)(N[3]Nb[4x3,4]C[6a])(CH3)	H(C[3,3]Nb[4x3,4]C[3,3]2)	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,4]C)(C[3,3]Nb[4x3,4]N[3]C)(H){4|C<3>}	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,3]H)(N[3]Nb[4x3,4]C[6a])(CH3){1|C<4>,5|C<3>}	H(C[3,3]Nb[4x3,4]C[3,3]2)	114.7400	0.000	1	114.7400	0.000	1	114.7400	0.000	1	114.7400	0.000	1	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	7:4:4:1:	7:4:4:4:	4:	Nb[4x3,4]-7:C[3,3]-4:C[3,3]-4:H-1:	Nb[4x3,4]-7:C[3,4]-4:C[3,3]-4:C-4:	C[3,3]-4:	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,4]C)(C[3,3]Nb[4x3,4]N[3]C)(H)	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,4]Nb[4x3,4]C[6a]C[4])(C[3,3]Nb[4x3,4]C[3,3]H)(CH3)	H(C[3,3]Nb[4x3,4]C[3,3]2)	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,3]Nb[4x3,4]C[3,4]C)(C[3,3]Nb[4x3,4]N[3]C)(H){4|C<3>}	C[3,3](Nb[4x3,4]C[3,3]2C[3,4]N[3]N[4]N)(C[3,4]Nb[4x3,4]C[6a]C[4])(C[3,3]Nb[4x3,4]C[3,3]H)(CH3){1|C<4>,5|C<3>}	H(C[3,3]Nb[4x3,4]C[3,3]2)	114.8010	0.000	1	114.8010	0.000	1	114.8010	0.000	1	114.8010	0.000	1	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	8:4:4:1:	8:4:3:4:	4:	Nb[5x3]-8:C[3,3]-4:C[3,3]-4:H-1:	Nb[5x3]-8:C[3,3]-4:N[3]-3:C-4:	C[3,3]-4:	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]N[3]C)2(H)	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]C[3,3]H)(N[3]Nb[5x3]C[6a])(CH3)	H(C[3,3]Nb[5x3]C[3,3]2)	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]N[3]C)2(H){2|C<3>,2|C<4>,2|H<1>}	C[3,3](Nb[5x3]C[3,5,6]2C[3,3]2N[3]2N)(C[3,3]Nb[5x3]C[3,3]H)(N[3]Nb[5x3]C[6a])(CH3){2|H<1>,3|C<3>,3|C<4>}	H(C[3,3]Nb[5x3]C[3,3]2)	112.7020	0.120	2	112.7020	0.014	2	112.7020	0.014	2	113.6163	2.515	3	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	8:4:4:1:	8:4:3:4:	4:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:H-1:	Nb[6x3]-8:C[3,3]-4:N[3]-3:C-4:	C[3,3]-4:	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(H)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]H)(N[3]Nb[6x3]C[6a])(CH3)	H(C[3,3]Nb[6x3]C[3,3]2)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(H){1|C<3>,3|C<4>}	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]H)(N[3]Nb[6x3]C[6a])(CH3){2|C<3>,4|C<4>}	H(C[3,3]Nb[6x3]C[3,3]2)	115.4450	0.000	1	115.4450	0.000	1	115.4450	0.000	1	113.6163	2.515	3	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	8:4:4:1:	8:4:4:1:	4:	Nb[3,3,3x6]-8:C[3,3]-4:C[3]-4:H-1:	Nb[3,3,3x6]-8:C[3,3]-4:C[3]-4:H-1:	C[3,3]-4:	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H)	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H)	H(C[3,3]Nb[3,3,3x6]C[3,3]C[3])	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H){2|C<4>,3|N<3>,5|C<3>}	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H){2|C<4>,3|N<3>,5|C<3>}	H(C[3,3]Nb[3,3,3x6]C[3,3]C[3])	130.0935	1.371	2	130.0935	1.880	2	130.0935	1.880	2	130.0935	1.880	2	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,3]	H	8:4:4:1:	8:4:4:4:	4:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:H-1:	Nb[6x3]-8:C[3,3]-4:C[3,3]-4:C-4:	C[3,3]-4:	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(H)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]C[3,3]H)(CH3)	H(C[3,3]Nb[6x3]C[3,3]2)	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]N[3]C)(H){1|C<3>,3|C<4>}	C[3,3](Nb[6x3]C[3,3]4N[3]2N)(C[3,3]Nb[6x3]C[3,3]C)(C[3,3]Nb[6x3]C[3,3]H)(CH3){1|C<3>,3|C<4>}	H(C[3,3]Nb[6x3]C[3,3]2)	115.5250	0.000	1	115.5250	0.000	1	115.5250	0.000	1	115.5250	0.000	1	121.7299	139.340	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3,5]	H	6:4:4:1:	6:4:4:4:	4:	Nb[3x3,5]-6:C[3,5]-4:C[3,3]-4:H-1:	Nb[3x3,5]-6:C[3,3]-4:C[5,5,6]-4:C-4:	C[3,3]-4:	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,5]Nb[3x3,5]C[5,5,6]C)(C[3,3]Nb[3x3,5]N[3]C)(H)	C[3,5](Nb[3x3,5]C[3,3]2N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,3]H)(C[5,5,6]C[5,5,6]2H)(CH3)	H(C[3,3]Nb[3x3,5]C[3,3]C[3,5])	C[3,3](Nb[3x3,5]C[3,3]C[3,5]N[3]N[5]N)(C[3,5]Nb[3x3,5]C[5,5,6]C)(C[3,3]Nb[3x3,5]N[3]C)(H){1|C<3>,1|H<1>,3|C<4>}	C[3,5](Nb[3x3,5]C[3,3]2N[3]N[5]N)(C[3,3]Nb[3x3,5]C[3,3]H)(C[5,5,6]C[5,5,6]2H)(CH3){1|C<3>,2|H<1>,5|C<4>}	H(C[3,3]Nb[3x3,5]C[3,3]C[3,5])	114.5750	0.000	1	114.5750	0.000	1	114.5750	0.000	1	114.5750	0.000	1	114.5750	0.000	1	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,3]-4:C[3]-4:C[3]-4:H-1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	H(C[3,3]C[3,3]C[3]2)	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2{2|H<1>}	H(C[3,3]C[3,3]C[3]2)	129.2423	0.200	4	129.2423	0.040	4	129.2423	0.040	4	129.2423	0.040	4	127.1562	10.783	6	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,3]	C[3]	H	8:4:4:1:	4:4:1:1:	4:	Nb[3,3,3x6]-8:C[3,3]-4:C[3]-4:H-1:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H)	C[3](C[3,3]Nb[3,3,3x6]C[3,3]H)2(H)2	H(C[3,3]Nb[3,3,3x6]C[3,3]C[3])	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H){2|C<4>,3|N<3>,5|C<3>}	C[3](C[3,3]Nb[3,3,3x6]C[3,3]H)2(H)2{2|C<3>,4|N<3>}	H(C[3,3]Nb[3,3,3x6]C[3,3]C[3])	122.9840	1.256	2	122.9840	1.577	2	122.9840	1.577	2	122.9840	1.577	2	127.1562	10.783	6	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,5,6]	C[3,4,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,4,5,6]-4:P[3,4,4]-4:C[4,5,5,6]-4:H-1:	C[3,4,5,6]-4:P[3,4,4]-4:C[4,5,5,6]-4:C-3:	C[3,4,5,6]-4:	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]C)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(H)	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]H)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(COO)	H(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]C)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(H){1|C<3>,3|C<4>}	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]H)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(COO){1|C<3>,3|C<4>}	H(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])	125.3280	0.300	2	125.3280	0.090	2	125.3280	0.090	2	125.3280	0.090	2	125.3280	0.090	2	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,5]	C[3,4,5]	H	4:3:3:1:	3:4:4:3:	4:	C[3,4,5]-4:N[3,4,4]-3:C[4,5]-3:H-1:	N[3,4,4]-3:C[3,4,5]-4:C[4,5,6]-4:C[6a]-3:	C[3,4,5]-4:	C[3,4,5](C[3,4,5]C[4,5,6]N[3,4,4]C[6a])(N[3,4,4]C[4,4,5,6]C[3,4,5])(C[4,5]C[4,4,5,6]O)(H)	C[3,4,5](N[3,4,4]C[4,4,5,6]C[3,4,5])(C[3,4,5]N[3,4,4]C[4,5]H)(C[4,5,6]C[4,4,5,6]C[6]H)(C[6a]C[6a]2)	H(C[3,4,5]C[3,4,5]N[3,4,4]C[4,5])	C[3,4,5](C[3,4,5]C[4,5,6]N[3,4,4]C[6a])(N[3,4,4]C[4,4,5,6]C[3,4,5])(C[4,5]C[4,4,5,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	C[3,4,5](N[3,4,4]C[4,4,5,6]C[3,4,5])(C[3,4,5]N[3,4,4]C[4,5]H)(C[4,5,6]C[4,4,5,6]C[6]H)(C[6a]C[6a]2){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	H(C[3,4,5]C[3,4,5]N[3,4,4]C[4,5])	126.1030	0.000	1	126.1030	0.000	1	126.1030	0.000	1	126.1030	0.000	1	126.6369	2.171	7	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,5]	C[3,4,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(H)	H(C[3,4,5]C[3,4,5]2C[3,5,5])	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H){4|H<1>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(H){1|C<3>,3|H<1>}	H(C[3,4,5]C[3,4,5]2C[3,5,5])	126.5800	2.331	2	126.5800	5.432	2	127.1880	2.338	4	127.1880	2.338	4	126.6369	2.171	7	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,5]	C[3,4,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(H)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H)	H(C[3,4,5]C[3,4,5]2C[3,5,5])	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(H){1|C<3>,3|H<1>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H){4|H<1>}	H(C[3,4,5]C[3,4,5]2C[3,5,5])	127.7960	0.322	2	127.7960	0.104	2	127.1880	2.338	4	127.1880	2.338	4	126.6369	2.171	7	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,5]	C[3,4,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[3,4,5]-4:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	H(C[3,4,5]C[3,4,5]2C[3,5,5])	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H){4|H<1>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){4|H<1>}	H(C[3,4,5]C[3,4,5]2C[3,5,5])	125.8015	1.766	2	125.8015	3.118	2	125.8015	3.118	2	125.8015	3.118	2	126.6369	2.171	7	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H)	C[3,5,5](C[3,4,5]C[3,4,5]2C)(C[3,4,5]C[3,4,5]2H)(C[5,5]C[3,5,5]HH)(H)	H(C[3,4,5]C[3,4,5]2C[3,5,5])	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H){4|H<1>}	C[3,5,5](C[3,4,5]C[3,4,5]2C)(C[3,4,5]C[3,4,5]2H)(C[5,5]C[3,5,5]HH)(H){3|H<1>}	H(C[3,4,5]C[3,4,5]2C[3,5,5])	124.4050	0.000	1	124.4050	0.000	1	125.2873	1.484	3	125.2873	1.484	3	125.2873	1.484	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H)	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H)	H(C[3,4,5]C[3,4,5]2C[3,5,5])	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H){4|H<1>}	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H){1|C<3>,2|H<1>}	H(C[3,4,5]C[3,4,5]2C[3,5,5])	126.6770	0.000	1	126.6770	0.000	1	125.2873	1.484	3	125.2873	1.484	3	125.2873	1.484	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(H)	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H)	H(C[3,4,5]C[3,4,5]2C[3,5,5])	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(H){1|C<3>,3|H<1>}	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H){1|C<3>,2|H<1>}	H(C[3,4,5]C[3,4,5]2C[3,5,5])	124.7800	0.000	1	124.7800	0.000	1	125.2873	1.484	3	125.2873	1.484	3	125.2873	1.484	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,6]	C[3,4,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:N[6]-3:	C[3,4,6]-4:	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]N[6])(C[4,6,6]C[4,6,6]C[6]N[6])(C[3,6]C[3,4,6]C[6]O)(H)	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]H)(C[4,6,6]C[4,6,6]C[6,6]H)(C[3,6]C[3,4,6]C[6]O)(N[6]C[6]C)	H(C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]N[6])(C[4,6,6]C[4,6,6]C[6]N[6])(C[3,6]C[3,4,6]C[6]O)(H){2|C<3>,4|C<4>,5|H<1>}	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]H)(C[4,6,6]C[4,6,6]C[6,6]H)(C[3,6]C[3,4,6]C[6]O)(N[6]C[6]C){1|N<3>,3|C<4>,6|H<1>}	H(C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])	124.0960	0.000	1	124.0960	0.000	1	124.0960	0.000	1	124.0960	0.000	1	124.0960	0.000	1	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,6]	C[3,4]	H	4:4:4:1:	4:4:4:4:	4:	C[4,6,6]-4:C[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[3,6]-4:C[4]-4:C-4:	C[3,4,6]-4:	C[3,4,6](C[4,6,6]C[6,6]C[4]C[6])(C[3,4]C[3,6]C[4]C)(C[3,6]C[3,4]C[6]O)(H)	C[3,4](C[3,4,6]C[4,6,6]C[3,6]H)(C[3,6]C[3,4,6]C[6]O)(C[4]C[4,6,6]HH)(CH3)	H(C[3,4,6]C[4,6,6]C[3,4]C[3,6])	C[3,4,6](C[4,6,6]C[6,6]C[4]C[6])(C[3,4]C[3,6]C[4]C)(C[3,6]C[3,4]C[6]O)(H){4|C<4>,6|H<1>}	C[3,4](C[3,4,6]C[4,6,6]C[3,6]H)(C[3,6]C[3,4,6]C[6]O)(C[4]C[4,6,6]HH)(CH3){2|H<1>,3|C<4>}	H(C[3,4,6]C[4,6,6]C[3,4]C[3,6])	124.8230	0.000	1	124.8230	0.000	1	124.8230	0.000	1	124.8230	0.000	1	124.8230	0.000	1	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[4,4,6]-4:O[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:O[3,4]-4:C[6]-3:C-3:	C[3,4,6]-4:	C[3,4,6](C[4,4,6]C[4,4]C[4,6]H)(O[3,4]C[3,6]C[4,4]H)(C[3,6]O[3,4]C[6]C)(H)	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2)	H(C[3,4,6]C[4,4,6]C[3,6]O[3,4])	C[3,4,6](C[4,4,6]C[4,4]C[4,6]H)(O[3,4]C[3,6]C[4,4]H)(C[3,6]O[3,4]C[6]C)(H){1|C<3>,1|H<2>,4|H<1>}	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2){1|C<4>,1|H<2>,4|H<1>}	H(C[3,4,6]C[4,4,6]C[3,6]O[3,4])	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	121.8840	27.432	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,6]	C[3,6]	H	4:4:4:1:	4:4:4:2:	4:	C[3,4,6]-4:C[4,6,6]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[3,4,6]-4:C[6]-4:O-2:	C[3,4,6]-4:	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]N[6])(C[4,6,6]C[4,6,6]C[6]N[6])(C[3,6]C[3,4,6]C[6]O)(H)	C[3,6](C[3,4,6]C[3,4,6]C[4,6,6]N[6])(C[3,4,6]C[3,4,6]C[4,6,6]H)(C[6]C[6]HH)(OH)	H(C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])	C[3,4,6](C[3,4,6]C[4,6,6]C[3,6]N[6])(C[4,6,6]C[4,6,6]C[6]N[6])(C[3,6]C[3,4,6]C[6]O)(H){2|C<3>,4|C<4>,5|H<1>}	C[3,6](C[3,4,6]C[3,4,6]C[4,6,6]N[6])(C[3,4,6]C[3,4,6]C[4,6,6]H)(C[6]C[6]HH)(OH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	H(C[3,4,6]C[3,4,6]C[4,6,6]C[3,6])	124.9920	0.000	1	124.9920	0.000	1	124.9920	0.000	1	124.9075	0.014	2	121.8840	27.432	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4,6]	C[3,6]	H	4:4:4:1:	4:4:4:2:	4:	C[4,6,6]-4:C[3,4]-4:C[3,6]-4:H-1:	C[3,4,6]-4:C[3,4]-4:C[6]-4:O-2:	C[3,4,6]-4:	C[3,4,6](C[4,6,6]C[6,6]C[4]C[6])(C[3,4]C[3,6]C[4]C)(C[3,6]C[3,4]C[6]O)(H)	C[3,6](C[3,4,6]C[4,6,6]C[3,4]H)(C[3,4]C[3,4,6]C[4]C)(C[6]C[6]HH)(OH)	H(C[3,4,6]C[4,6,6]C[3,4]C[3,6])	C[3,4,6](C[4,6,6]C[6,6]C[4]C[6])(C[3,4]C[3,6]C[4]C)(C[3,6]C[3,4]C[6]O)(H){4|C<4>,6|H<1>}	C[3,6](C[3,4,6]C[4,6,6]C[3,4]H)(C[3,4]C[3,4,6]C[4]C)(C[6]C[6]HH)(OH){2|C<4>,4|H<1>}	H(C[3,4,6]C[4,6,6]C[3,4]C[3,6])	124.8230	0.000	1	124.8230	0.000	1	124.8230	0.000	1	124.9075	0.014	2	121.8840	27.432	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	H	4:3:3:1:	4:3:3:1:	4:	C[3,4]-4:N[3]-3:C[4]-3:H-1:	C[3,4]-4:N[3]-3:N[4]-3:H-1:	C[3,4]-4:	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H)	C[3,4](C[3,4]C[4]N[3]H)(N[3]C[3,4]C)(N[4]C[4]C)(H)	H(C[3,4]C[3,4]C[4]N[3])	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H){1|C<4>}	C[3,4](C[3,4]C[4]N[3]H)(N[3]C[3,4]C)(N[4]C[4]C)(H){1|H<1>}	H(C[3,4]C[3,4]C[4]N[3])	169.5970	0.000	1	169.5970	0.000	1	169.5970	0.000	1	158.0320	267.498	2	128.7601	140.181	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	H	4:3:3:1:	4:3:3:1:	4:	C[3,4]-4:N[3]-3:N[4]-3:H-1:	C[3,4]-4:N[3]-3:C[4]-3:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[4]N[3]H)(N[3]C[3,4]C)(N[4]C[4]C)(H)	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H)	H(C[3,4]C[3,4]N[3]N[4])	C[3,4](C[3,4]C[4]N[3]H)(N[3]C[3,4]C)(N[4]C[4]C)(H){1|H<1>}	C[3,4](C[3,4]N[3]N[4]H)(N[3]C[3,4]C)(C[4]N[4]H)(H){1|C<4>}	H(C[3,4]C[3,4]N[3]N[4])	146.4670	0.000	1	146.4670	0.000	1	146.4670	0.000	1	158.0320	267.498	2	128.7601	140.181	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	H	4:4:2:1:	4:4:2:1:	4:	C[3,4]-4:C[4,4]-4:O[3]-2:H-1:	C[4,4,5]-4:C[3,4]-4:O[3]-2:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H)	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H)	H(C[3,4]C[3,4]C[4,4]O[3])	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H){1|C<3>,1|H<1>,2|C<4>}	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H){1|O<2>,2|C<4>,4|H<1>}	H(C[3,4]C[3,4]C[4,4]O[3])	125.8730	0.000	1	125.8730	0.000	1	125.8730	0.000	1	125.7315	0.040	2	128.7601	140.181	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	H	4:4:2:1:	4:4:2:1:	4:	C[4,4,5]-4:C[3,4]-4:O[3]-2:H-1:	C[3,4]-4:C[4,4]-4:O[3]-2:H-1:	C[3,4]-4:	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H)	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H)	H(C[3,4]C[4,4,5]C[3,4]O[3])	C[3,4](C[4,4,5]C[4,4]C[4,5]C[5])(C[3,4]C[4,4]O[3]H)(O[3]C[3,4])(H){1|O<2>,2|C<4>,4|H<1>}	C[3,4](C[3,4]C[4,4,5]O[3]H)(C[4,4]C[4,4,5]C[4]H)(O[3]C[3,4])(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3,4]C[4,4,5]C[3,4]O[3])	125.5900	0.000	1	125.5900	0.000	1	125.5900	0.000	1	125.7315	0.040	2	128.7601	140.181	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(H)	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(Br)	H(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(H){2|H<1>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(Br){2|H<1>,3|C<3>}	H(C[3,4]C[3,4]2C[3])	123.2920	0.000	1	123.2920	0.000	1	123.2920	0.000	1	125.0547	3.432	9	128.7601	140.181	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H)	H(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H){1|H<1>,6|C<3>}	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H){1|H<1>,6|C<3>}	H(C[3,4]C[3,4]2C[3])	126.6155	1.770	4	126.6155	3.133	4	125.2750	3.423	8	125.0547	3.432	9	128.7601	140.181	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H)	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H)	H(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H){1|H<1>,4|C<3>}	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H){1|H<1>,4|C<3>}	H(C[3,4]C[3,4]2C[3])	123.9345	0.249	4	123.9345	0.062	4	125.2750	3.423	8	125.0547	3.432	9	128.7601	140.181	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	H	4:4:4:1:	4:4:4:2:	4:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[3]-4:C[4]-4:C-2:	C[3,4]-4:	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H)	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN)	H(C[3,4]C[3,4]C[3]C[4])	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H){1|C<4>,1|H<1>}	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN){2|H<1>}	H(C[3,4]C[3,4]C[3]C[4])	124.5230	0.000	1	124.5230	0.000	1	124.5230	0.000	1	124.5230	0.000	1	128.7601	140.181	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	H	4:4:4:1:	4:4:4:3:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(H)	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(C[6a]C[6a]2)	H(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(H){2|H<1>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	H(C[3,4]C[3,4]2C[3])	123.3240	0.000	1	123.3240	0.000	1	123.3240	0.000	1	123.3240	0.000	1	128.7601	140.181	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3,4]	H	4:4:4:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	C[3,4]-4:	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H)	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO)	H(C[3,4]C[3,4]C[3]C[4])	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H){2|H<1>}	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	H(C[3,4]C[3,4]C[3]C[4])	124.0280	0.068	2	124.0280	0.005	2	124.0280	0.005	2	124.0280	0.005	2	128.7601	140.181	17	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(H)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2	H(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(H){2|H<1>,3|C<3>}	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2{1|Br<1>,1|C<4>,3|C<3>}	H(C[3,4]C[3,4]2C[3])	123.3650	0.000	1	123.3650	0.000	1	123.3650	0.000	1	123.8097	0.150	3	123.1889	2.378	8	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H)	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2	H(C[3,4]C[3,4]C[3]C[4])	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H){2|H<1>}	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2{4|H<1>}	H(C[3,4]C[3,4]C[3]C[4])	124.0320	0.065	2	124.0320	0.004	2	124.0320	0.004	2	123.8097	0.150	3	123.1889	2.378	8	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3,4]-4:C[3,4]-4:C-3:H-1:	C[3,4]-4:	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H)	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H)	H(C[3,4]C[3,4]C[3]C[4])	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H){1|C<4>,1|H<1>}	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H){1|C<4>,3|H<1>}	H(C[3,4]C[3,4]C[3]C[4])	124.5140	0.000	1	124.5140	0.000	1	124.5140	0.000	1	124.5140	0.000	1	123.1889	2.378	8	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[6a]-3:C-3:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H)	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)(COO)	H(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]C)(H){1|H<1>,4|C<3>}	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	H(C[3,4]C[3,4]2C[3])	123.9315	0.240	2	123.9315	0.057	2	123.9315	0.057	2	122.3920	3.630	4	123.1889	2.378	8	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,4]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3,4]-4:C[3,4]-4:C[6a]-3:C[6a]-3:	C[3,4]-4:	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H)	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)2	H(C[3,4]C[3,4]2C[3])	C[3,4](C[3,4]C[3,4]C[3]H)2(C[3]C[3,4]C[6a]2)(H){1|H<1>,6|C<3>}	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)2{1|C<4>,4|C<3>,6|H<1>}	H(C[3,4]C[3,4]2C[3])	120.8525	1.163	2	120.8525	1.353	2	120.8525	1.353	2	122.3920	3.630	4	123.1889	2.378	8	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,3x5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3x5,6]-4:H-1:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5,6]-4:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,3x5,6](C[3,3x5,6]C[3,5,5,6]2C[5,5,6])(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5,6]C[5,6,6a]O[5,5]C[6a])	H(C[3,5,5,6]C[3,3x5,6]C[3,5,5,6]C[3x5,6])	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[3,3x5,6](C[3,3x5,6]C[3,5,5,6]2C[5,5,6])(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5,6]C[5,6,6a]O[5,5]C[6a]){1|C<4>,4|H<1>,5|C<3>}	H(C[3,5,5,6]C[3,3x5,6]C[3,5,5,6]C[3x5,6])	124.1017	1.175	4	124.1017	1.380	4	124.1017	1.380	4	124.1017	1.380	4	124.1017	1.380	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5,6,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6,6]-4:C[6]-4:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5,6,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[3x5,6,6]C[4x5]C[5,6]C[6])(C[6]C[6,6a]HH)	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[3,5,5,6,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[3x5,6,6]C[4x5]C[5,6]C[6])(C[6]C[6,6a]HH){1|O<2>,3|C<3>,4|H<1>}	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	122.8760	0.000	1	122.8760	0.000	1	122.6533	1.104	3	122.6950	0.457	6	122.6950	0.457	6	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5,6,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6,6]-4:C[6]-4:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5,6,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[3x5,6,6]C[4x5]C[5,6]C[6])(C[6]C[6]HH)	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[3,5,5,6,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[3x5,6,6]C[4x5]C[5,6]C[6])(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	123.5750	0.000	1	122.5420	2.134	2	122.6533	1.104	3	122.6950	0.457	6	122.6950	0.457	6	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5,6,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6,6]-4:C[6]-4:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5,6,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[3x5,6,6]C[4x5]C[5,6]C[6])(C[6]C[6]HH)	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[3,5,5,6,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[3x5,6,6]C[4x5]C[5,6]C[6])(C[6]C[6]HH){1|O<2>,2|C<3>,5|H<1>}	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	121.5090	0.000	1	122.5420	2.134	2	122.6533	1.104	3	122.6950	0.457	6	122.6950	0.457	6	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5,6,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3x5,6,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[6]-4:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[5,6,6a]C[4x5]H)(H)	C[3,5,5,6,6](C[3x5,6,6]C[5,6,6a]C[4x5]C[6])(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[6]C[6,6a]HH)	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[5,6,6a]C[4x5]H)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[3,5,5,6,6](C[3x5,6,6]C[5,6,6a]C[4x5]C[6])(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[6]C[6,6a]HH){1|O<2>,3|H<1>,4|C<3>}	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	122.5400	0.000	1	122.5400	0.000	1	122.7367	0.033	3	122.6950	0.457	6	122.6950	0.457	6	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5,6,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3x5,6,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[6]-4:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[5,6,6a]C[4x5]H)(H)	C[3,5,5,6,6](C[3x5,6,6]C[5,6,6a]C[4x5]C[6])(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[6]C[6]HH)	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[5,6,6a]C[4x5]H)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[3,5,5,6,6](C[3x5,6,6]C[5,6,6a]C[4x5]C[6])(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[6]C[6]HH){1|O<2>,3|C<3>,4|H<1>}	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	122.7680	0.000	1	122.8350	0.009	2	122.7367	0.033	3	122.6950	0.457	6	122.6950	0.457	6	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5,6,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3x5,6,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[6]-4:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[5,6,6a]C[4x5]H)(H)	C[3,5,5,6,6](C[3x5,6,6]C[5,6,6a]C[4x5]C[6])(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[6]C[6]HH)	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6,6]C[3x5,6,6]C[3,5,5]C[6])(C[3,5,5]C[3,5,5,6,6]O[5,5]Sn)(C[3x5,6]C[5,6,6a]C[4x5]H)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3,5,5,6,6](C[3x5,6,6]C[5,6,6a]C[4x5]C[6])(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]O[5,5]Sn)(C[6]C[6]HH){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	H(C[3,5,5,6]C[3,5,5,6,6]C[3,5,5]C[3x5,6])	122.9020	0.000	1	122.8350	0.009	2	122.7367	0.033	3	122.6950	0.457	6	122.6950	0.457	6	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3x5,6]-4:H-1:	C[3,3x5,6]-4:C[3,5,5,6]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	H(C[3,5,5,6]C[3,3x5,6]C[3,5,5,6]C[3x5,6])	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[3,5,5,6](C[3,3x5,6]C[3,3x5,6]C[3,5,5,6]C[5,5,6])(C[3,5,5,6]C[3,3x5,6]C[3x5,6]H)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	H(C[3,5,5,6]C[3,3x5,6]C[3,5,5,6]C[3x5,6])	120.9672	1.326	4	120.9672	1.758	4	120.9672	1.758	4	122.1109	0.567	28	122.1745	0.587	30	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|I<1>,4|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|I<1>,4|C<4>,4|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.1928	0.155	8	122.1928	0.024	8	122.4073	0.059	18	122.1109	0.567	28	122.1745	0.587	30	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){2|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){2|C<4>,4|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.5516	0.117	8	122.5516	0.014	8	122.4073	0.059	18	122.1109	0.567	28	122.1745	0.587	30	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,5|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.8380	0.000	1	122.6885	0.045	2	122.4073	0.059	18	122.1109	0.567	28	122.1745	0.587	30	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,5|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,4|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.5390	0.000	1	122.6885	0.045	2	122.4073	0.059	18	122.1109	0.567	28	122.1745	0.587	30	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|O<2>,2|C<4>,4|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){3|C<4>,7|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.9050	0.000	1	122.9050	0.000	1	122.9050	0.000	1	122.1109	0.567	28	122.1745	0.587	30	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){3|C<4>,7|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|O<2>,2|C<4>,4|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])	122.7140	0.000	1	122.7140	0.000	1	122.7140	0.000	1	122.1109	0.567	28	122.1745	0.587	30	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3x5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:H-1:	C[3x5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){1|C<6>,4|B<6>,4|H<1>}	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){1|C<6>,4|B<6>,4|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	121.5715	0.145	4	121.5715	0.021	4	121.5715	0.021	4	122.1109	0.567	28	122.1745	0.587	30	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:C-3:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]C)(C[3,5,5]C[3,5,5,6]O[5,5]C)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]O[5,5]C)(COO)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]C)(C[3,5,5]C[3,5,5,6]O[5,5]C)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]O[5,5]C)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.9760	0.000	1	122.9760	0.000	1	122.9760	0.000	1	122.9760	0.000	1	122.1745	0.587	30	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:C-4:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3){1|O<1>,1|O<2>,4|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	123.1520	0.000	1	123.1520	0.000	1	123.1520	0.000	1	123.1520	0.000	1	122.1745	0.587	30	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:O[5,5]-2:C-4:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]C)(C[3,5,5]C[3,5,5,6]O[5,5]C)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]C)(O[5,5]C[4x5])(CHHN)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]C)(C[3,5,5]C[3,5,5,6]O[5,5]C)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]C)(O[5,5]C[4x5])(CHHN){1|C<4>,1|H<1>,3|C<3>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	123.0020	0.000	1	123.0020	0.000	1	123.0020	0.000	1	123.0020	0.000	1	122.3498	0.208	25	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:I-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]I)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){2|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(I){4|C<4>,4|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.5869	0.120	7	122.5869	0.014	7	122.5869	0.014	7	122.3903	0.276	16	122.3498	0.208	25	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	123.1350	0.000	1	123.1350	0.000	1	122.7477	0.087	4	122.3903	0.276	16	122.3498	0.208	25	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.8080	0.000	1	122.6335	0.061	2	122.7477	0.087	4	122.3903	0.276	16	122.3498	0.208	25	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,5|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.4590	0.000	1	122.6335	0.061	2	122.7477	0.087	4	122.3903	0.276	16	122.3498	0.208	25	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]H)(C[5,5]C[4x5]HH)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|O<2>,2|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]H)(C[5,5]C[4x5]HH)(H){2|H<1>,3|C<4>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.5890	0.000	1	122.5890	0.000	1	122.7477	0.087	4	122.3903	0.276	16	122.3498	0.208	25	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]H)(C[5,5]C[4x5]HH)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){3|C<4>,7|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]H)(C[5,5]C[4x5]HH)(H){2|H<1>,3|C<4>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])	122.8780	0.000	1	122.8780	0.000	1	122.8780	0.000	1	122.3903	0.276	16	122.3498	0.208	25	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3x5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){1|C<6>,4|B<6>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H){2|C<6>,3|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	121.5670	0.149	4	121.5670	0.022	4	121.5670	0.022	4	122.3903	0.276	16	122.3498	0.208	25	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5,6]	C[3,5,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:C[3,5,5]-4:	C[3,5,5,6]-4:	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H)	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I)	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[3,5,5]2)(C[3x5,6]C[3,5,5,6]C[5,5]H)(H){1|I<1>,4|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[3,5,5]C[3,5,5,6]2C[3,5,5])(C[3,5,5]C[3,5,5,6]2I){1|I<1>,5|C<4>,6|H<1>}	H(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[3x5,6])	122.1874	0.166	8	122.1874	0.028	8	122.1874	0.028	8	122.1874	0.028	8	122.3498	0.208	25	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,3x5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,3x5]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[4x5,6]-4:C[5]-4:	C[3,5,5]-4:	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H)	C[3,3x5](C[3,5,5]C[3,5,5]C[3x5,6]H)2(C[4x5,6]C[3x5,6]2C[5])(C[5]N[5]HH)	H(C[3,5,5]C[3,3x5]C[3,5,5]C[3x5,6])	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H){1|N<3>,4|H<1>,5|C<4>}	C[3,3x5](C[3,5,5]C[3,5,5]C[3x5,6]H)2(C[4x5,6]C[3x5,6]2C[5])(C[5]N[5]HH){1|C<3>,3|C<4>,6|H<1>}	H(C[3,5,5]C[3,3x5]C[3,5,5]C[3x5,6])	120.7680	0.153	2	120.7680	0.023	2	120.7680	0.023	2	120.7680	0.023	2	120.7680	0.023	2	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,4,5]	H	4:4:3:1:	4:4:4:3:	4:	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[3,5,5]-4:C-3:	C[3,5,5]-4:	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	H(C[3,5,5]C[3,4,5]2C[5,5])	C[3,5,5](C[3,4,5]C[3,4,5]2C)2(C[5,5]C[3,5,5]C)(H){1|H<1>,2|C<3>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	H(C[3,5,5]C[3,4,5]2C[5,5])	120.4918	0.108	9	120.4918	0.012	9	120.4918	0.012	9	120.4918	0.012	9	119.6790	2.218	13	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,4,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,4,5]C[3,4,5]2C)(C[3,4,5]C[3,4,5]2H)(C[5,5]C[3,5,5]HH)(H)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H)	H(C[3,5,5]C[3,4,5]2C[5,5])	C[3,5,5](C[3,4,5]C[3,4,5]2C)(C[3,4,5]C[3,4,5]2H)(C[5,5]C[3,5,5]HH)(H){3|H<1>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H){4|H<1>}	H(C[3,5,5]C[3,4,5]2C[5,5])	116.8470	0.000	1	116.8470	0.000	1	117.1130	0.340	3	117.1130	0.340	3	119.6790	2.218	13	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,4,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H)	H(C[3,5,5]C[3,4,5]2C[5,5])	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H){1|C<3>,2|H<1>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)(C[3,4,5]C[3,4,5]C[3,5,5]H)(C[3,5,5]C[3,4,5]C[5,5]H)(H){4|H<1>}	H(C[3,5,5]C[3,4,5]2C[5,5])	116.7100	0.000	1	116.7100	0.000	1	117.1130	0.340	3	117.1130	0.340	3	119.6790	2.218	13	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,4,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(H)	H(C[3,5,5]C[3,4,5]2C[5,5])	C[3,5,5](C[3,4,5]C[3,4,5]2H)2(C[5,5]C[3,5,5]HH)(H){1|C<3>,2|H<1>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(H){1|C<3>,3|H<1>}	H(C[3,5,5]C[3,4,5]2C[5,5])	117.7820	0.000	1	117.7820	0.000	1	117.1130	0.340	3	117.1130	0.340	3	119.6790	2.218	13	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,4,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,4,5]-4:C[3,4,5]-4:C[5,5]-4:H-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C[3,5,5]-4:	C[3,5,5](C[3,4,5]C[3,4,5]2C)(C[3,4,5]C[3,4,5]2H)(C[5,5]C[3,5,5]HH)(H)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	H(C[3,5,5]C[3,4,5]2C[5,5])	C[3,5,5](C[3,4,5]C[3,4,5]2C)(C[3,4,5]C[3,4,5]2H)(C[5,5]C[3,5,5]HH)(H){3|H<1>}	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){4|H<1>}	H(C[3,5,5]C[3,4,5]2C[5,5])	120.0620	0.000	1	120.0620	0.000	1	120.0620	0.000	1	120.0620	0.000	1	119.6790	2.218	13	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H)	H(C[3,5,5]C[3,5,5,6]2C[5,5])	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]C)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]O[5,6]H)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[3,5,5]C[3,5,5,6]2C[5,5])	121.6720	0.000	1	121.6720	0.000	1	121.8972	0.058	4	122.4020	0.332	9	122.3298	0.348	10	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]H)(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	H(C[3,5,5]C[3,5,5,6]2C[5,5])	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]H)(C[5,5]C[4x5]HH)(H){2|H<1>,3|C<4>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[4x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|O<2>,2|C<4>,4|H<1>}	H(C[3,5,5]C[3,5,5,6]2C[5,5])	122.2390	0.000	1	122.2390	0.000	1	121.8972	0.058	4	122.4020	0.332	9	122.3298	0.348	10	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	H(C[3,5,5]C[3,5,5,6]2C[5,5])	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,4|H<1>}	H(C[3,5,5]C[3,5,5,6]2C[5,5])	121.8290	0.000	1	121.8390	0.000	2	121.8972	0.058	4	122.4020	0.332	9	122.3298	0.348	10	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H)	H(C[3,5,5]C[3,5,5,6]2C[5,5])	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]H)(H){1|C<3>,1|C<4>,5|H<1>}	H(C[3,5,5]C[3,5,5,6]2C[5,5])	121.8490	0.000	1	121.8390	0.000	2	121.8972	0.058	4	122.4020	0.332	9	122.3298	0.348	10	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]H)(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	H(C[3,5,5]C[3,5,5,6]2C[5,5])	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[3,5,5,6]C[3,5,5,6]C[4x5,6]H)(C[5,5]C[4x5]HH)(H){2|H<1>,3|C<4>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){3|C<4>,7|H<1>}	H(C[3,5,5]C[3,5,5,6]2C[5,5])	122.0850	0.000	1	122.0850	0.000	1	122.0850	0.000	1	122.4020	0.332	9	122.3298	0.348	10	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3x5,6]-4:C[3,5,5,6]-4:C[3,5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H)	H(C[3,5,5]C[3,5,5,6]2C[5,5])	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)2(C[5,5]C[4x5]HH)(H){2|C<6>,3|H<1>}	C[3,5,5,6](C[3x5,6]C[5x3,6x5,21x6]C[4x5]H)(C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(H){1|C<6>,4|B<6>,4|H<1>}	H(C[3,5,5]C[3,5,5,6]2C[5,5])	122.9860	0.009	4	122.9860	0.000	4	122.9860	0.000	4	122.4020	0.332	9	122.3298	0.348	10	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:C[5,5]-4:H-1:	C[3,5,5,6]-4:C[3,5,5]-4:C[3x5,6]-4:C-4:	C[3,5,5]-4:	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3)	H(C[3,5,5]C[3,5,5,6]2C[5,5])	C[3,5,5](C[3,5,5,6]C[3,5,5,6]C[3x5,6]C)(C[3,5,5,6]C[3,5,5,6]C[3x5,6]H)(C[5,5]C[4x5]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[3,5,5]C[3,5,5,6]C[5,5]H)(C[3x5,6]C[4x5]C[5,6]C)(CH3){1|O<1>,1|O<2>,4|H<1>}	H(C[3,5,5]C[3,5,5,6]2C[5,5])	121.6800	0.000	1	121.6800	0.000	1	121.6800	0.000	1	121.6800	0.000	1	122.3298	0.348	10	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:3:4:1:	4:3:4:1:	4:	C[3,5,5]-4:C[3,5,5]-3:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-3:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H){1|Rh<5>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]C[5,5])(C[5,5]C[3x5]HH)(H){1|Rh<5>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	121.5300	1.981	2	121.5300	3.926	2	121.5300	3.926	2	121.5300	3.926	2	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H)	H(C[3,5,5]C[3,5,5]2O[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,6|C<3>}	H(C[3,5,5]C[3,5,5]2O[5,5])	121.2745	0.022	2	121.2745	0.000	2	121.2903	0.001	4	121.2903	0.001	4	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H)	H(C[3,5,5]C[3,5,5]2O[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H){1|C<3>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H){2|C<3>,3|H<1>}	H(C[3,5,5]C[3,5,5]2O[5,5])	121.3250	0.000	1	121.3250	0.000	1	121.2903	0.001	4	121.2903	0.001	4	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]HH)(H)	H(C[3,5,5]C[3,5,5]2O[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H){1|C<3>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]HH)(H){1|C<3>,2|H<1>}	H(C[3,5,5]C[3,5,5]2O[5,5])	121.2870	0.000	1	121.2870	0.000	1	121.2903	0.001	4	121.2903	0.001	4	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:2:1:	4:4:4:3:	4:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5,6]-4:C[6a]-3:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5,6]C[3x5,6]C[6]H)(C[6a]C[6a]2)	H(C[3,5,5]C[3,5,5]2O[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5,6]C[3x5,6]C[6]H)(C[6a]C[6a]2){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	H(C[3,5,5]C[3,5,5]2O[5,5])	121.2525	0.015	2	121.2525	0.000	2	121.2525	0.000	2	121.2525	0.000	2	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:2:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,6|C<3>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(O[5,5]C[3x5,6])(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.2665	0.098	2	122.2665	0.010	2	122.5523	0.129	4	122.5523	0.129	4	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:2:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H){2|C<3>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H){1|C<3>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.6790	0.000	1	122.6790	0.000	1	122.5523	0.129	4	122.5523	0.129	4	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:2:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:O[5,5]-2:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]HH)(H){1|C<3>,2|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(O[5,5]C[3x5])(H){1|C<3>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.9970	0.000	1	122.9970	0.000	1	122.5523	0.129	4	122.5523	0.129	4	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[6a]-3:C[5,5]-4:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]C)(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C)(C[3,5,5]C[3,5,5]C[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,5]C[3x5]CC)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]C)(C[5,5]C[3x5]HH)(H){2|C<3>,2|C<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C)(C[3,5,5]C[3,5,5]C[5,5]H)(C[6a]C[5,6a]C[6a])(C[5,5]C[3x5]CC){3|C<3>,6|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.0240	0.000	1	122.0240	0.000	1	122.0240	0.000	1	122.0240	0.000	1	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,3x5]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,3x5]-4:C[3,5,5]-4:C[3x5,6]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H)	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H)	H(C[3,5,5]C[3,3x5]C[3,5,5]C[3x5,6])	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H){1|N<3>,4|H<1>,5|C<4>}	C[3,5,5](C[3,3x5]C[3,5,5]C[4x5,6]C[5])(C[3,5,5]C[3,3x5]C[3x5,6]H)(C[3x5,6]C[3x5,6]C[4x5,6]H)(H){1|N<3>,4|H<1>,5|C<4>}	H(C[3,5,5]C[3,3x5]C[3,5,5]C[3x5,6])	122.1470	2.500	2	122.1470	6.252	2	122.1470	6.252	2	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H){1|O<2>,2|C<6>,3|B<6>,4|H<1>}	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H){1|C<3>,2|C<6>,3|B<6>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	121.8290	0.000	1	121.8290	0.000	1	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H)	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H){1|C<3>,2|C<6>,3|B<6>,4|H<1>}	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H){1|O<2>,2|C<6>,3|B<6>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.0190	0.000	1	122.0190	0.000	1	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]HH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H){2|C<3>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]HH)(H){1|C<3>,2|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.6780	0.000	1	122.6780	0.000	1	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]HH)(H){1|C<3>,2|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5]C[5a]H)(H){2|C<3>,3|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.9570	0.000	1	122.9570	0.000	1	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<4>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<4>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	121.7500	0.921	2	121.7500	0.848	2	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<3>,1|N<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H){1|C<3>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.2800	0.000	1	122.2800	0.000	1	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<3>,1|N<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|N<4>,2|C<3>,2|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.2740	0.000	1	121.7627	0.363	3	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<4>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){2|C<4>,3|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	121.5070	0.578	2	121.7627	0.363	3	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H){1|C<3>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<3>,1|N<4>,3|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.4290	0.000	1	122.4290	0.000	1	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H){1|C<3>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|N<4>,2|C<3>,2|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.4510	0.000	1	122.4510	0.000	1	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|N<4>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<3>,1|N<4>,3|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.0370	0.000	1	122.3190	0.597	3	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){2|C<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CH)(H){1|C<4>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.4600	1.037	2	122.3190	0.597	3	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|N<4>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]CN)(H){1|C<3>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.0140	0.000	1	122.0140	0.000	1	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|Rh<6>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|Rh<6>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.4715	0.434	4	122.4715	0.188	4	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]RhH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|Rh<6>,4|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]RhH)(H){5|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.4707	0.444	4	122.4707	0.197	4	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]RhH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]RhH)(H){5|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)(H){1|Rh<6>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.4140	0.530	4	122.4140	0.281	4	122.2795	0.278	28	122.2707	0.476	30	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5,6]-4:C[6a]-3:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5,6]C[3x5,6]C[6]H)(C[6a]C[6a]2)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5,6]C[6a])(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5]C[3x5,6]C[6a]2)(H){1|C<4>,1|H<1>,1|O<2>,6|C<3>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]H)(C[3,5,5]C[3,5,5]O[5,5]H)(C[5,5,6]C[3x5,6]C[6]H)(C[6a]C[6a]2){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.2670	0.091	2	122.2670	0.008	2	122.2670	0.008	2	122.2670	0.008	2	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:C-4:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]C)(C[5,5]C[3x5]HH)(H)	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HH)(CH3)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]C)(C[5,5]C[3x5]HH)(H){2|C<3>,2|C<4>,3|H<1>}	C[3,5,5](C[3,5,5]C[3,5,5]C[5,5]C[6a])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HH)(CH3){2|C<3>,2|C<4>,3|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.0500	0.000	1	122.0500	0.000	1	122.0500	0.000	1	122.0500	0.000	1	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	6:4:4:4:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	B[5x3,5x5,20x6]-6:C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H)	C[3,5,5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]CH)(H){1|O<2>,2|C<6>,3|B<6>,4|H<1>}	C[3,5,5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH){1|C<3>,1|O<2>,2|S<2>,5|B<6>,6|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	121.8760	0.000	1	121.8760	0.000	1	121.9485	0.011	2	121.9485	0.011	2	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5,5]	H	4:4:4:1:	6:4:4:4:	4:	C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:H-1:	B[5x3,5x5,20x6]-6:C[3,5,5]-4:C[3,5,5]-4:C[5,5]-4:	C[3,5,5]-4:	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H)	C[3,5,5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH)	H(C[3,5,5]C[3,5,5]2C[5,5])	C[3,5,5](C[3,5,5]B[5x3,5x5,20x6]C[3,5,5]C[5,5])(C[3,5,5]C[3,5,5]C[5,5]H)(C[5,5]C[3x5]HO)(H){1|C<3>,2|C<6>,3|B<6>,4|H<1>}	C[3,5,5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[3,5,5]C[3,5,5]C[5,5]H)2(C[5,5]C[3x5]HH){1|C<3>,1|O<2>,2|S<2>,5|B<6>,6|H<1>}	H(C[3,5,5]C[3,5,5]2C[5,5])	122.0210	0.000	1	122.0210	0.000	1	121.9485	0.011	2	121.9485	0.011	2	122.1159	0.524	48	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[3x5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H)	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)	H(C[3,5,5]C[3,5]2C[3x5])	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	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>}	H(C[3,5,5]C[3,5]2C[3x5])	122.0370	1.615	2	122.0370	2.608	2	122.0370	2.608	2	122.1360	0.922	5	122.5020	1.844	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(H)	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)	H(C[3,5,5]C[3,5]2C[5,5])	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(H){1|O<1>,2|O<2>,4|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]C)(C[5]C[5]O)(H){1|C<4>,1|O<2>,4|H<1>}	H(C[3,5,5]C[3,5]2C[5,5])	122.1165	1.002	2	122.1165	1.004	2	122.1165	1.004	2	122.1360	0.922	5	122.5020	1.844	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[5,5]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5]H)(C[3,5]C[3,5]C[5]H)(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[3,5,5]C[3,5]2C[5,5])	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5]H)(C[3,5]C[3,5]C[5]H)(H){1|C<4>,1|H<1>,2|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[3,5,5]C[3,5]2C[5,5])	122.3730	0.000	1	122.3730	0.000	1	122.3730	0.000	1	122.1360	0.922	5	122.5020	1.844	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5,5]-4:	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]N[5]H)(H)	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)	H(C[3,5,5]C[3,5]2C[5,5])	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]N[5]H)(H){1|C<4>,1|N<2>,4|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>}	H(C[3,5,5]C[3,5]2C[5,5])	122.9520	0.000	1	122.9520	0.000	1	122.9520	0.000	1	122.6685	0.161	2	122.5020	1.844	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[5,5]-4:C[3,5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5,5]-4:	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5]H)(C[3,5]C[3,5]C[5]H)(H)	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[5,6a]C[5,6a]2)(COO)	H(C[3,5,5]C[3,5]2C[5,5])	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5]H)(C[3,5]C[3,5]C[5]H)(H){1|C<4>,1|H<1>,2|C<3>}	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[5,6a]C[5,6a]2)(COO){2|H<1>,4|C<3>}	H(C[3,5,5]C[3,5]2C[5,5])	122.3850	0.000	1	122.3850	0.000	1	122.3850	0.000	1	122.6685	0.161	2	122.5020	1.844	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[3x5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H)	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]CH)(H)	H(C[3,5,5]C[3,5]2C[3x5])	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	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]CH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	H(C[3,5,5]C[3,5]2C[3x5])	123.6170	0.782	2	123.6170	0.612	2	123.6170	0.612	2	123.4133	0.430	3	122.5020	1.844	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]N[5]H)(H)	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]HH)(H)	H(C[3,5,5]C[3,5]2C[5,5])	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]N[5]H)(H){1|C<4>,1|N<2>,4|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]C)(C[5]C[5]HH)(H){1|N<2>,1|N<3>,3|H<1>}	H(C[3,5,5]C[3,5]2C[5,5])	123.0060	0.000	1	123.0060	0.000	1	123.0060	0.000	1	123.4133	0.430	3	122.5020	1.844	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C[5,5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5,5]-4:	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(H)	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]C[5]HO)(CH3)	H(C[3,5,5]C[3,5]2C[5,5])	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(H){1|O<1>,2|O<2>,4|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]C[5]HO)(CH3){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	H(C[3,5,5]C[3,5]2C[5,5])	121.8835	3.405	2	121.8835	11.592	2	121.8835	11.592	2	121.8835	11.592	2	122.5020	1.844	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6,6]	C[3,5,6,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6,6]-4:C[5,5,6,6]-4:P[3,6,6]-4:H-1:	C[3,5,6,6]-4:C[5,5,6,6]-4:P[3,6,6]-4:C[6a]-3:	C[3,5,6,6]-4:	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]P[3,6,6]C[6a])(C[5,5,6,6]C[5,5,6,6]C[5,6]C)(P[3,6,6]C[3,5,6,6]N[6,6]W)(H)	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]P[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,6]C)(P[3,6,6]C[3,5,6,6]N[6,6]W)(C[6a]C[6a]2)	H(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]P[3,6,6])	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]P[3,6,6]C[6a])(C[5,5,6,6]C[5,5,6,6]C[5,6]C)(P[3,6,6]C[3,5,6,6]N[6,6]W)(H){3|C<3>,5|C<4>}	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]P[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,6]C)(P[3,6,6]C[3,5,6,6]N[6,6]W)(C[6a]C[6a]2){2|H<1>,3|C<3>,5|C<4>}	H(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]P[3,6,6])	117.1550	0.000	1	117.1550	0.000	1	117.1550	0.000	1	117.1550	0.000	1	118.5370	1.501	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6,6]	C[3,5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[3,6,6]-4:H-1:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[3,6,6]-4:Si-4:	C[3,5,6,6]-4:	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]Si)(C[5,5,6,6]C[5,5,6,6]C[5,6]H)(C[3,6,6]C[3,5,6,6]C[6,6]H)(H)	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,6]Si)(C[3,6,6]C[3,5,6,6]C[6,6]H)(SiC3)	H(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]Si)(C[5,5,6,6]C[5,5,6,6]C[5,6]H)(C[3,6,6]C[3,5,6,6]C[6,6]H)(H){2|Si<4>,2|C<3>,2|H<1>}	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,6]Si)(C[3,6,6]C[3,5,6,6]C[6,6]H)(SiC3){3|C<3>,3|H<1>}	H(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])	119.4900	0.000	1	119.4900	0.000	1	119.4900	0.000	1	119.2280	0.137	2	118.5370	1.501	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6,6]	C[3,5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:H-1:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:C-4:	C[3,5,6,6]-4:	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H)	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3)	H(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H){2|C<6>,2|H<1>,8|B<6>}	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3){2|C<6>,2|H<1>,8|B<6>}	H(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])	118.9660	0.000	1	118.9660	0.000	1	118.9660	0.000	1	119.2280	0.137	2	118.5370	1.501	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6,6]	C[3,6,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[3,6,6]-4:H-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:H-1:	C[3,5,6,6]-4:	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]Si)(C[5,5,6,6]C[5,5,6,6]C[5,6]H)(C[3,6,6]C[3,5,6,6]C[6,6]H)(H)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]Si)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[6,6]C[6,6]H)(H)	H(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]Si)(C[5,5,6,6]C[5,5,6,6]C[5,6]H)(C[3,6,6]C[3,5,6,6]C[6,6]H)(H){2|Si<4>,2|C<3>,2|H<1>}	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]Si)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[6,6]C[6,6]H)(H){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	H(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	119.2530	0.082	2	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6,6]	C[3,6,6]	H	4:4:4:1:	6:4:4:1:	4:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:H-1:	C[5x3,5x5,22x6]-6:C[3,5,6,6]-4:C[3,5,6,6]-4:H-1:	C[3,5,6,6]-4:	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H)	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H)	H(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H){2|C<6>,2|H<1>,8|B<6>}	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H){1|C<4>,2|C<6>,5|B<6>,6|H<1>}	H(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C[3,6,6])	119.0510	0.000	1	119.0510	0.000	1	119.0510	0.000	1	119.0510	0.000	1	119.2530	0.082	2	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,3,6]	H	7:4:4:1:	7:4:4:1:	4:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H)	H(C[3,5,6]Nb[3x3,5,6]C[3,3,6]C[3,5,6])	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|N<3>,3|C<4>,3|H<1>,4|C<3>}	C[3,3,6](Nb[3x3,5,6]C[3,3,6]C[3,5,6]2N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,5,6]H)(C[3,5,6]Nb[3x3,5,6]C[3,5,6]H)(H){1|Nb<8>,1|C<4>,2|H<1>,4|C<3>}	H(C[3,5,6]Nb[3x3,5,6]C[3,3,6]C[3,5,6])	119.4655	0.074	2	119.4655	0.006	2	119.4655	0.006	2	119.4655	0.006	2	118.9500	0.800	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,3,6]	H	9:4:3:1:	9:3:4:1:	4:	I[8x3,5]-9:C[3,3,6]-4:C[5,6]-3:H-1:	I[8x3,5]-9:C[3,3,6]-3:C[3,5,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[5,6]O)(H)	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H)	H(C[3,5,6]C[3,3,6]I[8x3,5]C[5,6])	C[3,5,6](I[8x3,5]C[3,3,5]5C[3,3,6]2C[3,5,6])(C[3,3,6]C[3,3,6]I[8x3,5]H)(C[5,6]C[5,6]O)(H){1|P<4>,2|H<1>,5|C<4>}	C[3,3,6](I[8x3,5]C[3,3,5]5C[3,3,6]C[3,5,6]2)(C[3,3,6]C[3,5,6]I[8x3,5])(C[3,5,6]I[8x3,5]C[5,6]H)(H){1|H<1>,1|O<1>,6|C<4>}	H(C[3,5,6]C[3,3,6]I[8x3,5]C[5,6])	117.9190	0.000	1	117.9190	0.000	1	117.9190	0.000	1	117.9190	0.000	1	118.9500	0.800	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,3x6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6,6]-4:C[3,3x6]-4:C[5,6]-4:H-1:	C[3,5,6,6]-4:C[3,5,6]-4:C[6,6]-4:C[6,6]-4:	C[3,5,6]-4:	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]CH)(H)	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]HH)	H(C[3,5,6]C[3,5,6,6]C[3,3x6]C[5,6])	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]CH)(H){2|C<3>,3|C<4>,7|H<1>}	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]HH){2|O<1>,5|C<4>,6|H<1>}	H(C[3,5,6]C[3,5,6,6]C[3,3x6]C[5,6])	118.7400	0.029	3	118.7400	0.001	3	118.8372	0.038	4	118.8372	0.038	4	118.8372	0.038	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,3x6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6,6]-4:C[3,3x6]-4:C[5,6]-4:H-1:	C[3,5,6,6]-4:C[3,5,6]-4:C[6,6]-4:C[6,6]-4:	C[3,5,6]-4:	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]HH)(H)	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6]3)	H(C[3,5,6]C[3,5,6,6]C[3,3x6]C[5,6])	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]HH)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C[3,3x6](C[3,5,6,6]C[3,5,6]C[5,6]C[6])(C[3,5,6]C[3,5,6,6]C[5,6]H)(C[6,6]C[6,6]HH)(C[6,6]C[6]3){11|H<1>,1|O<1>,2|O<2>,3|C<4>}	H(C[3,5,6]C[3,5,6,6]C[3,3x6]C[5,6])	119.1290	0.000	1	119.1290	0.000	1	118.8372	0.038	4	118.8372	0.038	4	118.8372	0.038	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6,6]-4:C[3,3x6]-4:C[5,6]-4:H-1:	C[3,3x6]-4:C[3,5,6]-4:C[5,6]-4:C[6]-3:	C[3,5,6]-4:	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]HH)(H)	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]O[6]O)	H(C[3,5,6]C[3,5,6,6]C[3,3x6]C[5,6])	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]HH)(H){1|O<1>,1|O<2>,4|C<4>,5|H<1>}	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]O[6]O){4|C<4>,5|H<1>}	H(C[3,5,6]C[3,5,6,6]C[3,3x6]C[5,6])	119.0920	0.000	1	119.0920	0.000	1	119.0920	0.000	1	119.0920	0.000	1	118.8257	0.037	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6,6]-4:C[3,3x6]-4:C[5,6]-4:H-1:	C[3,3x6]-4:C[3,5,6]-4:C[5,6]-4:C[6]-4:	C[3,5,6]-4:	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]CH)(H)	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH)	H(C[3,5,6]C[3,5,6,6]C[3,3x6]C[5,6])	C[3,5,6](C[3,5,6,6]C[3,3x6]C[5,6]C[6])(C[3,3x6]C[3,5,6,6]C[6,6]2)(C[5,6]C[5,6,6]CH)(H){2|C<3>,3|C<4>,7|H<1>}	C[3,5,6,6](C[3,3x6]C[3,5,6]C[6,6]2)(C[3,5,6]C[3,3x6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6]C[6]HH){2|C<3>,3|C<4>,6|H<1>}	H(C[3,5,6]C[3,5,6,6]C[3,3x6]C[5,6])	118.7370	0.090	3	118.7370	0.008	3	118.7370	0.008	3	118.7370	0.008	3	118.8257	0.037	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]O[3]H)(C[5,5,6]C[5,5]C[5,6]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,5,6]C[5,5,6]O[3]H)(C[5,5,6]C[5,5]N[5,6]H)(O[3]C[3,5,6])(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	C[3,5,6](C[3,5,6]C[5,5,6]O[3]H)(C[5,5,6]C[5,5]C[5,6]H)(O[3]C[3,5,6])(H){1|N<3>,1|O<1>,3|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]O[3]H)(C[5,5,6]C[5,5]N[5,6]H)(O[3]C[3,5,6])(H){2|C<3>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	122.9120	0.000	1	122.9120	0.000	1	124.5525	5.382	2	124.6426	5.069	12	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]O[3]H)(C[5,5,6]C[5,5]N[5,6]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,5,6]C[5,5,6]O[3]H)(C[5,5,6]C[5,5]C[5,6]H)(O[3]C[3,5,6])(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	C[3,5,6](C[3,5,6]C[5,5,6]O[3]H)(C[5,5,6]C[5,5]N[5,6]H)(O[3]C[3,5,6])(H){2|C<3>,3|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]O[3]H)(C[5,5,6]C[5,5]C[5,6]H)(O[3]C[3,5,6])(H){1|N<3>,1|O<1>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	126.1930	0.000	1	126.1930	0.000	1	124.5525	5.382	2	124.6426	5.069	12	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3x5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3x5,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[3x5,6]C[5,5,6]O[5,5]C[5])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	C[3,5,6](C[3,5,6]C[3x5,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H){2|C<4>,2|H<1>}	C[3,5,6](C[3x5,6]C[5,5,6]O[5,5]C[5])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H){1|Br<1>,1|O<2>,2|C<4>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	121.5330	0.000	1	122.1265	0.704	2	122.1265	0.704	2	124.6426	5.069	12	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3x5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3x5,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[3x5,6]C[5,5,6]O[5,5]C[5])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	C[3,5,6](C[3,5,6]C[3x5,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H){2|C<4>,2|H<1>}	C[3,5,6](C[3x5,6]C[5,5,6]O[5,5]C[5])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H){1|Cl<1>,1|N<3>,2|C<4>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	122.7200	0.000	1	122.1265	0.704	2	122.1265	0.704	2	124.6426	5.069	12	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[5,5,6,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	C[3,5,6](C[3,5,6]C[5,5,6,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H){2|C<4>,2|H<1>}	C[3,5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H){1|O<2>,3|C<4>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	124.2540	0.997	2	124.2540	0.994	2	124.2540	0.994	2	124.6426	5.069	12	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3x5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[3x5,6]C[5,5,6]O[5,5]C[5])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,5,6]C[3x5,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H)	H(C[3,5,6]C[3,5,6]C[3x5,6]O[3])	C[3,5,6](C[3x5,6]C[5,5,6]O[5,5]C[5])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H){1|Br<1>,1|O<2>,2|C<4>,3|H<1>}	C[3,5,6](C[3,5,6]C[3x5,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H){2|C<4>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[3x5,6]O[3])	121.3840	0.000	1	123.0135	5.311	2	123.0135	5.311	2	124.6426	5.069	12	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3x5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[3x5,6]C[5,5,6]O[5,5]C[5])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,5,6]C[3x5,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H)	H(C[3,5,6]C[3,5,6]C[3x5,6]O[3])	C[3,5,6](C[3x5,6]C[5,5,6]O[5,5]C[5])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H){1|Cl<1>,1|N<3>,2|C<4>,3|H<1>}	C[3,5,6](C[3,5,6]C[3x5,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H){2|C<4>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[3x5,6]O[3])	124.6430	0.000	1	123.0135	5.311	2	123.0135	5.311	2	124.6426	5.069	12	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,5,6,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,5,6]C[5,5,6,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H)	H(C[3,5,6]C[5,5,6,6]C[3,5,6]O[3])	C[3,5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H){1|O<2>,3|C<4>,3|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6,6]O[3]H)(C[5,5,6]C[5,6]O[5,5]H)(O[3]C[3,5,6])(H){2|C<4>,2|H<1>}	H(C[3,5,6]C[5,5,6,6]C[3,5,6]O[3])	126.6985	1.548	2	126.6985	2.396	2	126.6985	2.396	2	124.6426	5.069	12	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[5,5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]C)(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]C)(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H){1|H<1>,3|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H){4|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	127.9320	0.000	1	127.9320	0.000	1	127.2105	1.041	2	124.6426	5.069	12	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[5,5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]C)(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H){4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]C)(C[3,5,6]C[5,5,6]O[3]H)(O[3]C[3,5,6])(H){1|H<1>,3|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	126.4890	0.000	1	126.4890	0.000	1	127.2105	1.041	2	124.6426	5.069	12	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5,6]-4:C[5,5,6]-4:N[3]-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:N[3]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]N[3]H)(C[5,5,6]C[5,5]C[5,6]H)(N[3]C[3,5,6]S)(H)	C[3,5,6](C[3,5,6]C[5,5,6]N[3]H)(C[5,5,6]C[5,5]C[5,6]H)(N[3]C[3,5,6]S)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]N[3])	C[3,5,6](C[3,5,6]C[5,5,6]N[3]H)(C[5,5,6]C[5,5]C[5,6]H)(N[3]C[3,5,6]S)(H){1|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]N[3]H)(C[5,5,6]C[5,5]C[5,6]H)(N[3]C[3,5,6]S)(H){1|C<4>,5|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]N[3])	120.1675	0.353	2	120.1675	0.125	2	120.1675	0.125	2	120.6360	0.259	8	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:3:1:	4:4:3:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H){1|H<1>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C)(H){1|H<1>,2|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.7605	0.098	2	120.7605	0.010	2	120.7605	0.010	2	120.6360	0.259	8	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:3:1:	4:4:3:1:	4:	C[5,5,6]-4:C[3,5,6]-4:N[3]-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:N[3]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H)	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]N[3])	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H){1|C<3>,1|C<4>,4|H<1>}	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H){1|C<3>,1|C<4>,4|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]N[3])	120.2995	0.234	2	120.2995	0.055	2	120.8080	0.364	4	120.6360	0.259	8	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:3:1:	4:4:3:1:	4:	C[5,5,6]-4:C[3,5,6]-4:N[3]-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:N[3]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]N[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H){1|H<1>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]N[3]H)(N[3]C[3,5,6]S)(H){1|H<1>,2|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]N[3])	121.3165	0.054	2	121.3165	0.003	2	120.8080	0.364	4	120.6360	0.259	8	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6,6]-4:C[6a]-3:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6,6]C[5,6,6]C[6]2)(C[6a]C[6a]2)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H){1|O<1>,2|C<4>,4|C<3>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6,6]C[5,6,6]C[6]2)(C[6a]C[6a]2){2|C<4>,2|O<1>,4|C<3>,4|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.7180	0.000	1	119.7180	0.000	1	119.7180	0.000	1	120.2177	0.227	3	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]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[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	120.6680	0.000	1	120.6680	0.000	1	120.4675	0.080	2	120.2177	0.227	3	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]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[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	120.2670	0.000	1	120.2670	0.000	1	120.4675	0.080	2	120.2177	0.227	3	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H)	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H)	H(C[3,5,6]C[3,5,6]C[3,5]C[3,6])	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H){1|Si<4>,1|C<3>,1|O<1>,2|H<1>}	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H){1|Si<4>,1|C<3>,1|O<1>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[3,5]C[3,6])	118.6300	0.096	2	118.6300	0.009	2	118.6300	0.009	2	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[5,5,6]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[3,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3,6]C[3,5,6]N[6]2)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3,6]C[3,5,6]N[6]2)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3,6])	C[3,5,6](C[3,5,6]C[5,5,6]C[3,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3,6]C[3,5,6]N[6]2)(H){1|C<4>,4|C<3>,5|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3,6]C[3,5,6]N[6]2)(H){1|C<4>,4|C<3>,5|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3,6])	116.3732	0.561	4	116.3732	0.315	4	116.3732	0.315	4	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(H){1|C<3>,4|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(H){1|C<3>,4|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	118.9070	0.000	1	118.9070	0.000	1	118.6923	0.043	7	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]C[3,5]H)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]C[3,5]H)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]C[3,5]H)(H){4|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]C[3,5]H)(H){4|C<4>,5|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	118.7615	0.315	2	118.7615	0.099	2	118.6923	0.043	7	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|C<4>,4|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|C<4>,4|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	118.5905	0.177	2	118.6040	0.025	4	118.6923	0.043	7	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	118.6175	0.206	2	118.6040	0.025	4	118.6923	0.043	7	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[5,5,6]-4:P[3]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:P[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]P[3]H)(C[5,5,6]C[5,5]C[5,6]H)(P[3]C[3,5,6]CW)(H)	C[3,5,6](C[3,5,6]C[5,5,6]P[3]H)(C[5,5,6]C[5,5]C[5,6]H)(P[3]C[3,5,6]CW)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]P[3])	C[3,5,6](C[3,5,6]C[5,5,6]P[3]H)(C[5,5,6]C[5,5]C[5,6]H)(P[3]C[3,5,6]CW)(H){1|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]P[3]H)(C[5,5,6]C[5,5]C[5,6]H)(P[3]C[3,5,6]CW)(H){1|C<4>,5|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]P[3])	117.4470	0.076	2	117.4470	0.006	2	117.4470	0.006	2	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,5,6]-4:C[5,6,6]-4:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H)	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6,6])	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H){2|C<4>,3|C<3>,3|H<1>}	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H){1|H<1>,2|C<4>,4|C<3>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6,6])	126.1070	0.000	1	126.1070	0.000	1	126.1070	0.000	1	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H)	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H){1|H<1>,2|C<4>,4|C<3>}	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H){2|C<4>,3|C<3>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	122.6020	0.000	1	122.6020	0.000	1	122.6020	0.000	1	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3x5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	H(C[3,5,6]C[3,5,6]C[3x5,6]C[3])	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|H<1>,4|C<4>}	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,1|O<1>,3|C<4>}	H(C[3,5,6]C[3,5,6]C[3x5,6]C[3])	118.8030	0.369	2	118.8030	0.136	2	118.8030	0.136	2	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3x5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H)	H(C[3,5,6]C[5,5,6,6]C[3,5,6]C[3])	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,1|O<1>,3|C<4>}	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|H<1>,4|C<4>}	H(C[3,5,6]C[5,5,6,6]C[3,5,6]C[3])	116.9945	0.076	2	116.9945	0.006	2	116.9945	0.006	2	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HO)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HO)(Cl)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HO)(H){5|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HO)(Cl){5|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.3080	0.000	1	120.3080	0.000	1	120.1885	0.029	2	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HS)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(Cl)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HS)(H){5|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(Cl){5|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.0690	0.000	1	120.0690	0.000	1	120.1885	0.029	2	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H)	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H){1|C<4>,3|C<3>,4|H<1>}	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H){1|C<4>,3|C<3>,4|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	118.5910	0.120	2	118.5910	0.014	2	123.6334	62.931	8	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CC)(H)	C[3,5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CC)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CC)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CC)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	119.3375	0.054	2	119.3375	0.003	2	123.6334	62.931	8	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CH)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CH)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CH)(H){1|H<1>,3|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CH)(H){1|H<1>,3|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	136.4030	1.744	2	136.4030	3.041	2	123.6334	62.931	8	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<4>,2|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.0880	0.000	1	120.0880	0.000	1	123.6334	62.931	8	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<4>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,2|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.3160	0.000	1	120.3160	0.000	1	123.6334	62.931	8	119.9433	23.129	31	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C[6a]-3:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[3,5,6]C[4,6,6]C)(C[5,6]C[5,6,6]CH)(H)	C[3,5,6](C[3,6,6]C[3,5,6]C[4,6,6]C)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6a]C[6a]2)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[3,5,6]C[4,6,6]C)(C[5,6]C[5,6,6]CH)(H){1|C<4>,3|C<3>,4|H<1>}	C[3,5,6](C[3,6,6]C[3,5,6]C[4,6,6]C)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6a]C[6a]2){1|C<4>,4|C<3>,5|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.7880	0.000	1	119.7880	0.000	1	119.6493	0.026	3	119.6493	0.026	3	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C[6a]-3:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[4,5,3x6]C[3,5,6]C)(C[5,6]C[5,6,6]HH)(H)	C[3,5,6](C[3,6,6]C[4,5,3x6]C[3,5,6]C)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6a]C[6a]2)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[4,5,3x6]C[3,5,6]C)(C[5,6]C[5,6,6]HH)(H){2|C<4>,3|C<3>,3|H<1>}	C[3,5,6](C[3,6,6]C[4,5,3x6]C[3,5,6]C)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(C[6a]C[6a]2){2|C<4>,3|C<3>,5|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.5800	0.154	2	119.5800	0.024	2	119.6493	0.026	3	119.6493	0.026	3	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(H){2|C<4>,4|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3){2|C<4>,4|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.6235	0.250	2	119.6235	0.062	2	125.6843	110.232	3	123.9564	62.213	5	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]CH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6a]H)(CH3)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]CH)(H){1|H<1>,2|C<3>,2|C<4>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6a]H)(CH3){1|H<1>,3|C<3>,3|C<4>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	137.8060	0.000	1	137.8060	0.000	1	125.6843	110.232	3	123.9564	62.213	5	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C-4:	C[3,5,6]-4:	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H)	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H){2|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3){1|N<3>,2|C<3>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.6330	0.000	1	119.6330	0.000	1	119.6330	0.000	1	123.9564	62.213	5	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:C-4:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]C)(C[3]C[3,5,6]HS)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(CCHH)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]C)(C[3]C[3,5,6]HS)(H){5|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(CCHH){5|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	123.0960	0.000	1	123.0960	0.000	1	123.0960	0.000	1	123.9564	62.213	5	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	7:4:4:1:	8:4:4:1:	4:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	Nb[5x3]-8:C[3,5,6]-4:C[3,5,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	H(C[3,5,6]Nb[3x3,5,6]C[3,3,6]C[3,5,6])	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|N<3>,3|C<4>,3|H<1>,4|C<3>}	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|C<3>,2|N<3>,3|C<4>,3|H<1>}	H(C[3,5,6]Nb[3x3,5,6]C[3,3,6]C[3,5,6])	119.4340	0.059	2	119.4340	0.004	2	119.4340	0.004	2	119.4340	0.004	2	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	8:4:4:1:	7:4:4:1:	4:	Nb[5x3]-8:C[3,5,6]-4:C[3,5,6]-4:H-1:	Nb[3x3,5,6]-7:C[3,3,6]-4:C[3,5,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	H(C[3,5,6]C[3,5,6]2Nb[5x3])	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|C<3>,2|N<3>,3|C<4>,3|H<1>}	C[3,5,6](Nb[3x3,5,6]C[3,3,6]2C[3,5,6]N[6]2N)(C[3,3,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|N<3>,3|C<4>,3|H<1>,4|C<3>}	H(C[3,5,6]C[3,5,6]2Nb[5x3])	121.4285	0.100	2	121.4285	0.010	2	121.4285	0.010	2	121.4285	0.010	2	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5,6]	H	8:4:4:1:	8:4:4:1:	4:	Nb[5x3]-8:C[3,5,6]-4:C[3,5,6]-4:H-1:	Nb[5x3]-8:C[3,5,6]-4:C[3,5,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H)	H(C[3,5,6]C[3,5,6]2Nb[5x3])	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|C<3>,2|N<3>,3|C<4>,3|H<1>}	C[3,5,6](Nb[5x3]C[3,5,6]C[3,3]3N[3]2N)(C[3,5,6]Nb[3x3,5,6]C[3,3,6]H)(C[3,5,6]C[3,5,6]Nb[5x3]H)(H){1|N<2>,2|C<3>,2|N<3>,3|C<4>,3|H<1>}	H(C[3,5,6]C[3,5,6]2Nb[5x3])	121.4500	0.023	2	121.4500	0.001	2	121.4500	0.001	2	121.4500	0.001	2	121.2213	18.643	68	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5]	H	4:3:4:1:	4:3:3:1:	4:	C[3,5]-4:N[3,6]-3:C[5,6]-4:H-1:	C[3,5,6]-4:N[3,6]-3:C[5]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5]N[3,6]C[5]H)(N[3,6]C[3,5]S[6])(C[5,6]C[6]O[5]H)(H)	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)	H(C[3,5,6]C[3,5]C[5,6]N[3,6])	C[3,5,6](C[3,5]N[3,6]C[5]H)(N[3,6]C[3,5]S[6])(C[5,6]C[6]O[5]H)(H){1|O<2>,2|H<1>,3|O<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>}	H(C[3,5,6]C[3,5]C[5,6]N[3,6])	120.6070	0.000	1	120.6070	0.000	1	120.6070	0.000	1	120.6070	0.000	1	119.2234	12.181	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5]	H	4:4:4:1:	4:4:2:1:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H){1|C<3>,1|C<4>,1|O<1>,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)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	122.9100	0.000	1	122.9100	0.000	1	122.9100	0.000	1	122.9100	0.000	1	119.2234	12.181	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H)	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)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	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>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	121.2140	0.000	1	121.2140	0.000	1	121.2140	0.000	1	120.5543	0.328	3	119.2234	12.181	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(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[3,5,6]C[5,5,6]C[3,5]C[3,6])	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	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[3,5,6]C[5,5,6]C[3,5]C[3,6])	120.2245	0.053	2	120.2245	0.003	2	120.2245	0.003	2	120.5543	0.328	3	119.2234	12.181	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H)	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)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H){1|N<2>,2|C<4>,4|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>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	120.0225	0.114	2	120.0225	0.013	2	120.1330	0.043	3	120.1330	0.043	3	119.2234	12.181	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]O[5]C)(H)	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)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]O[5]C)(H){1|C<3>,1|H<1>,2|O<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO){1|C<4>,1|O<1>,2|C<3>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	120.3540	0.000	1	120.3540	0.000	1	120.1330	0.043	3	120.1330	0.043	3	119.2234	12.181	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:Si-4:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H)	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)	H(C[3,5,6]C[3,5,6]C[3,5]C[3,6])	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H){1|Si<4>,1|C<3>,1|O<1>,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>}	H(C[3,5,6]C[3,5,6]C[3,5]C[3,6])	118.6250	0.112	2	118.6250	0.012	2	118.6250	0.012	2	116.2712	33.096	4	119.2234	12.181	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H)	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)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H){1|C<3>,1|O<1>,5|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>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	113.9175	8.782	2	113.9175	77.116	2	113.9175	77.116	2	116.2712	33.096	4	119.2234	12.181	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H)	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]HH)(CCH)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H){1|C<4>,1|S<4>,6|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]HH)(CCH){1|S<4>,2|C<4>,3|H<1>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	119.5090	0.000	1	119.5090	0.000	1	119.5090	0.000	1	119.2315	0.154	2	119.2234	12.181	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[3,5,6]-4:	C[3,5,6](C[5,6]C[6a]C[6]N[5])(C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(H)	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]HH)(CHO)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[5,6]C[6a]C[6]N[5])(C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(H){1|O<1>,1|S<4>,3|C<3>,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]HH)(CHO){1|O<1>,1|S<4>,3|C<3>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	118.9540	0.000	1	118.9540	0.000	1	118.9540	0.000	1	119.2315	0.154	2	119.2234	12.181	14	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C)(H){2|C<3>,3|H<1>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	118.9160	1.889	2	118.9160	3.570	2	118.9160	3.570	2	118.9160	3.570	2	120.7991	16.217	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:C-4:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]O)(CH3)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6,6]C[6a])(C[3,6,6]C[3,5,6]C[6,6]C)(C[5,6]C[5,6,6]O)(H){1|O<1>,2|C<4>,4|C<3>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.7260	0.000	1	119.7260	0.000	1	119.7260	0.000	1	119.7260	0.000	1	120.7991	16.217	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]CH)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]C)(H)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]CH)(H){1|H<1>,2|C<3>,2|C<4>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]C)(H){1|C<3>,2|C<4>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	132.9780	0.000	1	132.9780	0.000	1	132.9780	0.000	1	123.5068	43.313	4	120.7991	16.217	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3,5,6]-4:C[5,6,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[5a,6,6]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6,6])	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H){2|C<4>,3|C<3>,3|H<1>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6,6])	118.5280	0.000	1	118.5280	0.000	1	118.5280	0.000	1	123.5068	43.313	4	120.7991	16.217	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[5a,6,6]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H){1|H<1>,2|C<4>,4|C<3>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	122.8970	0.000	1	122.8970	0.000	1	122.8970	0.000	1	123.5068	43.313	4	120.7991	16.217	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6,6a]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(H)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H){2|C<3>,2|C<4>,3|H<1>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.6240	0.000	1	119.6240	0.000	1	119.6240	0.000	1	123.5068	43.313	4	120.7991	16.217	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(H){2|C<4>,4|H<1>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H){1|O<2>,2|C<4>,4|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.4120	0.000	1	119.6165	0.084	2	119.6165	0.084	2	119.6165	0.084	2	120.7991	16.217	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(H){2|C<4>,4|H<1>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H){2|C<4>,5|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.8210	0.000	1	119.6165	0.084	2	119.6165	0.084	2	119.6165	0.084	2	120.7991	16.217	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[4,6,6]-4:C-3:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[3,5,6]C[4,6,6]C)(C[5,6]C[5,6,6]CH)(H)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[4,6,6]C[4,6,6]C[4]H)(CHO)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[3,5,6]C[4,6,6]C)(C[5,6]C[5,6,6]CH)(H){1|C<4>,3|C<3>,4|H<1>}	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[4,6,6]C[4,6,6]C[4]H)(CHO){1|C<4>,4|C<3>,5|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.6940	0.000	1	119.6940	0.000	1	119.6940	0.000	1	119.5903	0.020	3	120.7991	16.217	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[4,5,3x6]-4:C[3,5,6]-4:C[3,5,6]-4:C-3:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[4,5,3x6]C[3,5,6]C)(C[5,6]C[5,6,6]HH)(H)	C[3,6,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(CHO)	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]C[6a])(C[3,6,6]C[4,5,3x6]C[3,5,6]C)(C[5,6]C[5,6,6]HH)(H){2|C<4>,3|C<3>,3|H<1>}	C[3,6,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(CHO){1|O<1>,1|O<2>,2|C<3>,4|C<4>,5|H<1>}	H(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])	119.5385	0.158	2	119.5385	0.025	2	119.5385	0.025	2	119.5903	0.020	3	120.7991	16.217	12	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:3:4:1:	4:3:4:1:	4:	C[3,6]-4:N[3,5]-3:C[5,6]-4:H-1:	C[3,5,6]-4:N[3,5]-3:C[6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]C[5])(C[5,6]C[6]O[5]H)(H)	C[3,6](C[3,5,6]C[5,6]N[3,5]H)(N[3,5]C[3,5,6]C[5])(C[6]O[6]HO)(H)	H(C[3,5,6]C[3,6]C[5,6]N[3,5])	C[3,5,6](C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]C[5])(C[5,6]C[6]O[5]H)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	C[3,6](C[3,5,6]C[5,6]N[3,5]H)(N[3,5]C[3,5,6]C[5])(C[6]O[6]HO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[3,5,6]C[3,6]C[5,6]N[3,5])	120.0285	0.013	2	120.0285	0.000	2	120.0285	0.000	2	120.0285	0.000	2	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:4:4:1:	4:4:2:1:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:O[6]-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	121.6980	0.000	1	121.6980	0.000	1	121.6980	0.000	1	121.6980	0.000	1	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H)	C[3,6](C[3,5,6]C[3,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]Si)(C[6]C[6]H)(H)	H(C[3,5,6]C[3,5,6]C[3,5]C[3,6])	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H){1|Si<4>,1|C<3>,1|O<1>,2|H<1>}	C[3,6](C[3,5,6]C[3,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]Si)(C[6]C[6]H)(H){1|O<1>,2|C<4>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[3,5]C[3,6])	118.6040	0.136	2	118.6040	0.018	2	118.6040	0.018	2	119.3916	0.835	5	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]O[5]C)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]O[5]C)(H){1|C<3>,1|H<1>,2|O<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H){1|Br<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	120.3680	0.000	1	120.3680	0.000	1	120.3740	0.000	2	119.3916	0.835	5	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	120.3800	0.000	1	120.3800	0.000	1	120.3740	0.000	2	119.3916	0.835	5	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,6]C[6a]C[6]N[5])(C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[5,6]C[6a]C[6]N[5])(C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(H){1|O<1>,1|S<4>,3|C<3>,3|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H){1|N<3>,2|C<3>,3|H<1>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	119.0020	0.000	1	119.0020	0.000	1	119.0020	0.000	1	119.3916	0.835	5	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5,6]-4:C[5,5,6]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:N[6]-3:N[6]-3:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[3,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3,6]C[3,5,6]N[6]2)(H)	C[3,6](C[3,5,6]C[3,5,6]C[5,5,6]H)2(N[6]C[6a]C[6])2	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3,6])	C[3,5,6](C[3,5,6]C[5,5,6]C[3,6]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3,6]C[3,5,6]N[6]2)(H){1|C<4>,4|C<3>,5|H<1>}	C[3,6](C[3,5,6]C[3,5,6]C[5,5,6]H)2(N[6]C[6a]C[6])2{2|H<1>,2|O<1>,4|C<3>,4|C<4>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3,6])	116.3790	0.571	4	116.3790	0.326	4	116.3790	0.326	4	116.3790	0.326	4	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H){1|C<4>,1|S<4>,6|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,5|H<1>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	119.5260	0.000	1	119.8637	0.086	3	118.1364	6.760	5	118.7416	5.575	7	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H){1|N<2>,2|C<4>,4|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,1|N<3>,3|H<1>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	120.0325	0.030	2	119.8637	0.086	3	118.1364	6.760	5	118.7416	5.575	7	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]HH)(H)	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H){1|C<3>,1|O<1>,5|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	H(C[3,5,6]C[3,5]C[3,6]C[5,6])	115.5455	2.119	2	115.5455	4.491	2	118.1364	6.760	5	118.7416	5.575	7	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H)	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H)	H(C[3,5,6]C[5,5,6]C[3,5]C[3,6])	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,3|H<1>}	H(C[3,5,6]C[5,5,6]C[3,5]C[3,6])	120.2545	0.015	2	120.2545	0.000	2	120.2545	0.000	2	118.7416	5.575	7	118.7063	4.124	19	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|C<4>,4|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{2|H<1>,3|C<4>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	118.5710	0.161	2	118.5795	0.024	4	118.5795	0.024	4	118.6205	1.258	10	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{2|H<1>,3|C<4>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	118.5880	0.216	2	118.5795	0.024	4	118.5795	0.024	4	118.6205	1.258	10	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3x5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2	H(C[3,5,6]C[3,5,6]C[3x5,6]C[3])	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|H<1>,4|C<4>}	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[3x5,6]C[3])	118.7780	0.410	2	118.7780	0.168	2	118.7780	0.168	2	118.6205	1.258	10	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,5,6,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2	H(C[3,5,6]C[5,5,6,6]C[3,5,6]C[3])	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,1|O<1>,3|C<4>}	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	H(C[3,5,6]C[5,5,6,6]C[3,5,6]C[3])	116.9250	0.034	2	116.9250	0.001	2	116.9250	0.001	2	118.6205	1.258	10	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,2|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.1270	0.000	1	120.1270	0.000	1	120.2405	0.026	2	118.6205	1.258	10	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<4>,2|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.3540	0.000	1	120.3540	0.000	1	120.2405	0.026	2	118.6205	1.258	10	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:2:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:O-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HO)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HO)(H){5|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H){1|O<2>,4|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.3030	0.000	1	120.3030	0.000	1	120.3030	0.000	1	120.1815	0.030	2	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:2:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:S-2:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HS)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HS)(H){5|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H){1|O<2>,4|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.0600	0.000	1	120.0600	0.000	1	120.0600	0.000	1	120.1815	0.030	2	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(H){1|C<3>,4|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	118.9110	0.023	2	118.9110	0.001	2	118.9110	0.001	2	117.8712	24.336	6	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CH)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CH)(H){1|H<1>,3|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H){1|N<3>,2|C<3>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	116.1350	10.607	2	116.1350	112.500	2	116.1350	112.500	2	117.8712	24.336	6	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[6a]-3:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[6a]C[6a]2)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H){1|C<4>,3|C<3>,4|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,4|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	118.5675	0.138	2	118.5675	0.019	2	118.5675	0.019	2	117.8712	24.336	6	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]C[3,5]H)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]C[3,5]H)(H){4|C<4>,5|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H){1|C<3>,5|C<4>,6|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	118.7625	0.342	2	118.7625	0.117	2	118.7625	0.117	2	119.4477	1.467	3	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:S-4:H-1:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]C)(C[3]C[3,5,6]HS)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(H)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]C)(C[3]C[3,5,6]HS)(H){5|C<3>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(H){1|O<2>,4|C<3>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	120.8180	0.000	1	120.8180	0.000	1	120.8180	0.000	1	119.4477	1.467	3	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5,6]	C[3]	H	4:4:4:1:	4:4:4:3:	4:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5,6]-4:C-4:C-3:	C[3,5,6]-4:	C[3,5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CC)(H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO)	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	C[3,5,6](C[5,5,6]C[5,5,6]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CC)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO){1|O<2>,2|C<4>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]C[3])	119.3115	0.006	2	119.3115	0.000	2	119.3115	0.000	2	119.3115	0.000	2	118.7287	6.679	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,3x5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,3x5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:C[3x5]-4:C[5]-3:	C[3,5]-4:	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H)	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)	H(C[3,5]C[3,3x5]C[5,6a]C[3,5])	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|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>}	H(C[3,5]C[3,3x5]C[5,6a]C[3,5])	119.3200	0.000	1	119.3200	0.000	1	119.3200	0.000	1	119.3200	0.000	1	119.3200	0.000	1	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5,5,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[5,6a]-3:C[5,6]-4:	C[3,5]-4:	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H)	C[3,5,5,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)	H(C[3,5]C[3,5,5,6]C[3,5,6]C[5])	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[3,5,5,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H){1|C<4>,1|O<1>,1|S<4>,3|C<3>,4|H<1>}	H(C[3,5]C[3,5,5,6]C[3,5,6]C[5])	119.3110	0.000	1	119.3110	0.000	1	119.3110	0.000	1	119.3110	0.000	1	119.9783	0.361	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[3,5,5]-4:C[3,5]-4:	C[3,5]-4:	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H)	C[3,5,5,6](C[5,5,6]C[5,5,3x6]C[5]H)(C[5,5,6]C[5,5,6]C[5,6]H)(C[3,5,5]C[3,5]C[5,5]O)(C[3,5]C[3,5,5]C[5]H)	H(C[3,5]C[3,5,5,6]C[3,5,5]C[5])	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H){4|C<4>,4|H<1>}	C[3,5,5,6](C[5,5,6]C[5,5,3x6]C[5]H)(C[5,5,6]C[5,5,6]C[5,6]H)(C[3,5,5]C[3,5]C[5,5]O)(C[3,5]C[3,5,5]C[5]H){1|C<3>,1|N<3>,2|C<4>,7|H<1>}	H(C[3,5]C[3,5,5,6]C[3,5,5]C[5])	120.3120	0.231	2	120.3120	0.053	2	120.3120	0.053	2	120.3120	0.053	2	119.9783	0.361	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:2:1:	4:4:2:3:	4:	C[3,5,5]-4:C[5]-4:O[3]-2:H-1:	C[5,5,6]-4:C[3,5]-4:O[3]-2:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[5,5,6]C[5]O[3])(C[5]C[5,6]HH)(O[3]C[3,5,5])(H)	C[3,5,5](C[5,5,6]C[5,6]2C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)	H(C[3,5]C[3,5,5]C[5]O[3])	C[3,5](C[3,5,5]C[5,5,6]C[5]O[3])(C[5]C[5,6]HH)(O[3]C[3,5,5])(H){1|O<1>,2|O<2>,3|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>}	H(C[3,5]C[3,5,5]C[5]O[3])	120.7750	0.103	2	120.7750	0.011	2	120.7750	0.011	2	120.7750	0.011	2	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:3:4:4:	4:	C[3,5,5]-4:C[3,5]-4:N[5]-3:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]C[6a]C[5])(N[5]C[5,6a]C)(H)	C[3,5,5](C[3,5]C[3,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]N[5]H)(C[5]O[5]HH)	H(C[3,5]C[3,5,5]C[3,5]N[5])	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]C[6a]C[5])(N[5]C[5,6a]C)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[3,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]N[5]H)(C[5]O[5]HH){1|H<1>,1|O<1>,5|C<3>}	H(C[3,5]C[3,5,5]C[3,5]N[5])	120.2260	0.677	2	120.2260	0.459	2	120.2260	0.459	2	120.2260	0.459	2	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:N[5]-3:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]CH)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]CH){1|C<4>,1|O<1>,2|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	120.3100	0.000	1	120.3100	0.000	1	120.0080	0.068	3	120.4528	0.274	6	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:N[5]-3:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]HH)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|N<3>,1|O<1>,1|S<4>,2|C<3>,3|H<1>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]HH){1|C<4>,1|O<1>,2|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	119.8570	0.000	2	119.8570	0.000	2	120.0080	0.068	3	120.4528	0.274	6	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:N[5]-3:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]CH)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]CH){1|C<4>,1|O<1>,2|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	121.0770	0.000	1	121.0770	0.000	1	120.8977	0.024	3	120.4528	0.274	6	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:N[5]-3:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]HH)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(N[5]C[5,6a]S)(C[5]N[5]HH){1|C<4>,1|O<1>,2|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	120.8080	0.000	2	120.8080	0.000	2	120.8977	0.024	3	120.4528	0.274	6	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[3x5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H)	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H){1|O<2>,2|H<1>,3|C<4>}	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	121.6370	0.127	2	121.6370	0.016	2	121.6370	0.016	2	120.9430	1.621	5	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|O<2>,4|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(H){1|O<1>,2|O<2>,4|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	121.3670	0.382	2	121.3670	0.146	2	121.3670	0.146	2	120.9430	1.621	5	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5]H)(C[3,5]C[3,5]C[5]H)(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]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[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5]H)(C[3,5]C[3,5]C[5]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	118.7070	0.000	1	118.7070	0.000	1	118.7070	0.000	1	120.9430	1.621	5	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:2:	4:	C[3,5,5,6]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5,5,6]-4:C[3,5]-4:C[5,5]-4:O-2:	C[3,5]-4:	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H)	C[3,5,5](C[3,5,5,6]C[5,5,6]2C[3,5])(C[3,5]C[3,5,5,6]C[5]H)(C[5,5]C[5]2H)(OC)	H(C[3,5]C[3,5,5,6]C[3,5,5]C[5])	C[3,5](C[3,5,5,6]C[3,5,5]C[5,5,6]2)(C[3,5,5]C[3,5,5,6]C[5,5]O)(C[5]C[5]H)(H){4|C<4>,4|H<1>}	C[3,5,5](C[3,5,5,6]C[5,5,6]2C[3,5])(C[3,5]C[3,5,5,6]C[5]H)(C[5,5]C[5]2H)(OC){3|C<4>,6|H<1>}	H(C[3,5]C[3,5,5,6]C[3,5,5]C[5])	120.3270	0.243	2	120.3270	0.059	2	120.3270	0.059	2	120.3270	0.059	2	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(C[6a]C[6a]2)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,6|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	117.8910	0.000	1	117.8910	0.000	1	117.8910	0.000	1	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5,6a]C[5,6a]C[6a])(H){1|O<2>,2|H<1>,3|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO){2|C<3>,2|H<1>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	118.5860	0.000	1	118.5860	0.000	1	119.7105	2.529	2	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O){2|C<3>,2|H<1>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	120.8350	0.000	1	120.8350	0.000	1	119.7105	2.529	2	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS)	H(C[3,5]C[3,5,5]C[3,5]C[5,6])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H){1|C<2>,2|H<1>,3|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS){1|C<2>,3|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5,6])	122.5230	0.000	1	122.5230	0.000	1	122.5230	0.000	1	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O){4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	117.9870	0.000	1	117.8835	0.021	2	118.0605	0.267	6	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,5|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O){4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	117.7800	0.000	1	117.8835	0.021	2	118.0605	0.267	6	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO){4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	117.9770	0.000	1	117.9770	0.000	1	118.0605	0.267	6	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO){4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	117.9990	0.000	1	117.9990	0.000	1	118.0605	0.267	6	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS){4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	119.0570	0.000	1	119.0570	0.000	1	118.0605	0.267	6	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O){4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	117.5630	0.000	1	117.5630	0.000	1	118.0605	0.267	6	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:P-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[5,6a]C[3,5]P)(C[5,5]C[5,6a]2H)(PC[6a]2){4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	118.8900	0.000	1	118.8900	0.000	1	118.8900	0.000	1	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H){1|H<1>,3|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O){2|C<3>,2|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	117.9590	0.000	1	117.9590	0.000	1	117.9590	0.000	1	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5]-4:P[5,5]-4:C[3,5]-4:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C[6a])(P[5,5]C[5,6a]C[5]Se)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H){1|Se<1>,7|C<3>}	C[3,5,5](C[3,5]C[5,6a]C[3,5]C[6a])(P[5,5]C[5,6a]C[5]Se)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2){3|H<1>,7|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	116.2890	0.000	1	116.2890	0.000	1	116.2890	0.000	1	118.5643	2.482	13	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(CCHH)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]2H)(CCHH){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	118.2540	0.167	2	118.2540	0.028	2	118.2540	0.028	2	118.4840	0.173	3	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3]-4:C[5]-3:H-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H)	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)	H(C[3,5]C[3,5,5]C[3]C[5])	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	H(C[3,5]C[3,5,5]C[3]C[5])	118.9440	0.000	1	118.9440	0.000	1	118.9440	0.000	1	118.4840	0.173	3	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3x5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]CH)(H)	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]CH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[3x5]C[5,5]2C)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	119.2905	1.013	2	119.2905	1.027	2	119.2905	1.027	2	118.8577	1.075	3	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]N[5]H)(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H){1|N<2>,1|N<3>,3|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]N[5]H)(H){1|C<4>,1|N<2>,4|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	117.9920	0.000	1	117.9920	0.000	1	117.9920	0.000	1	118.8577	1.075	3	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6]-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H)	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]O[5]H)(C[6]C[6]2)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,5]C[5]O[5]H)(C[6]C[6]2){1|O<1>,2|C<4>,7|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	117.8280	0.105	4	117.8280	0.011	4	117.8280	0.011	4	117.9820	1.236	7	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]HH)(H)	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[5,5]N[5]O[5]C)(C[6a]C[6a]2)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]HH)(H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[5,5]N[5]O[5]C)(C[6a]C[6a]2){1|S<4>,2|C<3>,6|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	117.0250	0.000	1	117.0250	0.000	1	118.6980	5.598	2	117.9820	1.236	7	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]HH)(H)	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[5,5]N[5]O[5]C)(C[6a]C[6a]2)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3,5,5](C[3,5]C[3,5]C[5]H)2(C[5,5]N[5]O[5]C)(C[6a]C[6a]2){1|S<4>,2|C<3>,6|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	120.3710	0.000	1	120.3710	0.000	1	118.6980	5.598	2	117.9820	1.236	7	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CC)(H)	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)	H(C[3,5]C[3,5,5]C[3]C[5])	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,1|O<2>,3|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>}	H(C[3,5]C[3,5,5]C[3]C[5])	117.1660	0.000	1	117.1660	0.000	1	117.1660	0.000	1	117.9820	1.236	7	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5,5]-4:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(H)	C[3,5,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]N[5]CC)	H(C[3,5]C[3,5,5]C[3]C[5])	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(H){1|N<3>,3|C<4>,3|H<1>}	C[3,5,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]N[5]CC){1|C<3>,6|H<1>}	H(C[3,5]C[3,5,5]C[3]C[5])	118.9100	0.000	1	118.9100	0.000	1	118.9100	0.000	1	118.9100	0.000	1	119.2780	2.317	44	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:C[5]-3:H-1:	C[6,6]-4:C[3,5]-4:C[5,6]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]O)(H)	C[3,5,6](C[6,6]C[6,6]C[6]C)(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]C)(O[3]C[3,5])	H(C[3,5]C[3,5,6]C[5]O[3])	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]O)(H){1|C<3>,1|H<1>,5|C<4>}	C[3,5,6](C[6,6]C[6,6]C[6]C)(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]C)(O[3]C[3,5]){1|C<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	H(C[3,5]C[3,5,6]C[5]O[3])	122.1950	0.000	1	122.1950	0.000	1	122.1950	0.000	1	122.1950	0.000	1	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:2:4:1:	3:4:4:2:	4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[6,6a]-3:C[3,5]-4:C[5,6]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5,6]C[6,6a]C[5,6]O[3])(O[3]C[3,5,6])(C[5]C[5]CC)(H)	C[3,5,6](C[6,6a]C[6,6a]C[6a])(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]H)(O[3]C[3,5])	H(C[3,5]C[3,5,6]C[5]O[3])	C[3,5](C[3,5,6]C[6,6a]C[5,6]O[3])(O[3]C[3,5,6])(C[5]C[5]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,5,6](C[6,6a]C[6,6a]C[6a])(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]H)(O[3]C[3,5]){5|C<3>,5|H<1>}	H(C[3,5]C[3,5,6]C[5]O[3])	120.7545	0.012	2	120.7545	0.000	2	120.7545	0.000	2	120.7545	0.000	2	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[3,5]-4:C[5,6]-4:C[6]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H)	C[3,5,6](C[3,5]C[5]O[3]H)(C[5,6]C[5]O[6]C)(C[6]O[6]HH)(O[3]C[3,5])	H(C[3,5]C[3,5,6]C[5]O[3])	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H){1|C<4>,3|H<1>,3|O<2>}	C[3,5,6](C[3,5]C[5]O[3]H)(C[5,6]C[5]O[6]C)(C[6]O[6]HH)(O[3]C[3,5]){1|C<4>,1|O<2>,3|H<1>}	H(C[3,5]C[3,5,6]C[5]O[3])	120.8305	0.211	2	120.8305	0.045	2	120.8305	0.045	2	120.4988	0.064	9	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[6,6]-4:C[3,5]-4:C[5,6]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H)	C[3,5,6](C[6,6]C[3,6,6]C[6]C)(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]C)(O[3]C[3,5])	H(C[3,5]C[3,5,6]C[5]O[3])	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H){1|H<1>,2|C<3>,4|C<4>}	C[3,5,6](C[6,6]C[3,6,6]C[6]C)(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]C)(O[3]C[3,5]){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	H(C[3,5]C[3,5,6]C[5]O[3])	120.2840	0.076	2	120.2840	0.006	2	120.4040	0.030	7	120.4988	0.064	9	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[6,6]-4:C[3,5]-4:C[5,6]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H)	C[3,5,6](C[6,6]C[6,6]C[6]C)(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]C)(O[3]C[3,5])	H(C[3,5]C[3,5,6]C[5]O[3])	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H){1|C<3>,1|H<1>,5|C<4>}	C[3,5,6](C[6,6]C[6,6]C[6]C)(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]C)(O[3]C[3,5]){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	H(C[3,5]C[3,5,6]C[5]O[3])	120.5860	0.000	1	120.4942	0.033	4	120.4040	0.030	7	120.4988	0.064	9	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[6,6]-4:C[3,5]-4:C[5,6]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H)	C[3,5,6](C[6,6]C[6,6]C[6]C)(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]C)(O[3]C[3,5])	H(C[3,5]C[3,5,6]C[5]O[3])	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H){1|H<1>,2|C<3>,4|C<4>}	C[3,5,6](C[6,6]C[6,6]C[6]C)(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]C)(O[3]C[3,5]){1|O<1>,2|C<3>,2|C<4>,6|H<1>}	H(C[3,5]C[3,5,6]C[5]O[3])	120.4637	0.210	3	120.4942	0.033	4	120.4040	0.030	7	120.4988	0.064	9	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[6,6]-4:C[3,5]-4:C[5,6]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HO)(H)	C[3,5,6](C[6,6]C[6,6]C[6]H)(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]C)(O[3]C[3,5])	H(C[3,5]C[3,5,6]C[5]O[3])	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HO)(H){1|C<3>,2|H<1>,4|C<4>}	C[3,5,6](C[6,6]C[6,6]C[6]H)(C[3,5]C[5]O[3]H)(C[5,6]C[5]C[6]C)(O[3]C[3,5]){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	H(C[3,5]C[3,5,6]C[5]O[3])	120.2830	0.000	1	120.2830	0.000	1	120.4040	0.030	7	120.4988	0.064	9	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:3:3:1:	4:3:4:1:	4:	C[3,5,6]-4:N[3,6]-3:C[5]-3:H-1:	C[3,5]-4:N[3,6]-3:C[5,6]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]N[3,6]H)(N[3,6]C[3,5,6]S[6])(C[5]O[5]O)(H)	C[3,5,6](C[3,5]N[3,6]C[5]H)(N[3,6]C[3,5]S[6])(C[5,6]C[6]O[5]H)(H)	H(C[3,5]C[3,5,6]N[3,6]C[5])	C[3,5](C[3,5,6]C[5,6]N[3,6]H)(N[3,6]C[3,5,6]S[6])(C[5]O[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C[3,5,6](C[3,5]N[3,6]C[5]H)(N[3,6]C[3,5]S[6])(C[5,6]C[6]O[5]H)(H){1|O<2>,2|H<1>,3|O<1>}	H(C[3,5]C[3,5,6]N[3,6]C[5])	118.4010	0.000	1	118.4010	0.000	1	118.4010	0.000	1	118.4010	0.000	1	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H)	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H)	H(C[3,5]C[3,5,6]C[3,6]O[5])	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(C[3,5]C[3,5,6]C[3,6]O[5])	123.9780	0.000	1	123.9780	0.000	1	123.9780	0.000	1	123.9780	0.000	1	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,5,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:C[6,6]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(C[5,6]C[5,6]C[6]O)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,5]C[5,6]O[3]H)(C[5,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,5])	H(C[3,5]C[3,5,6]C[5,6]O[3])	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(C[5,6]C[5,6]C[6]O)(O[3]C[3,5,6])(H){1|C<3>,1|H<1>,7|C<4>}	C[3,5,6](C[3,5]C[5,6]O[3]H)(C[5,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,5]){1|C<3>,1|O<2>,5|C<4>,5|H<1>}	H(C[3,5]C[3,5,6]C[5,6]O[3])	119.5340	0.000	1	119.5340	0.000	1	119.5340	0.000	1	119.8285	0.173	2	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,5,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:C[6]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(C[5,6]C[5,6]2H)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,5]C[5,6]O[3]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(O[3]C[3,5])	H(C[3,5]C[3,5,6]C[5,6]O[3])	C[3,5](C[3,5,6]C[5,6]C[6]O[3])(C[5,6]C[5,6]2H)(O[3]C[3,5,6])(H){4|H<1>,6|C<4>}	C[3,5,6](C[3,5]C[5,6]O[3]H)(C[5,6]C[5,6]C[6]C)(C[6]C[6]HH)(O[3]C[3,5]){1|O<2>,3|C<4>,5|H<1>}	H(C[3,5]C[3,5,6]C[5,6]O[3])	120.1230	0.000	1	120.1230	0.000	1	120.1230	0.000	1	119.8285	0.173	2	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:2:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H)	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3)	H(C[3,5]C[3,5,6]C[3,6]O[5])	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(C[3,5]C[3,5,6]C[3,6]O[5])	119.7420	0.000	1	119.7420	0.000	1	119.7420	0.000	1	119.7420	0.000	1	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:3:1:	3:4:4:4:	4:	C[3,5,6]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-3:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H)	C[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)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H){2|C<4>,3|H<1>}	C[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>}	H(C[3,5]C[3,5,6]C[3]C[5])	118.8370	0.000	1	118.8370	0.000	1	118.8370	0.000	1	118.8370	0.000	1	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:3:1:	4:3:4:4:	4:	C[3,5,6]-4:C[3,6]-4:N[5]-3:H-1:	C[3,6]-4:C[5,6a]-3:C[3,5]-4:C[6]-4:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6a]C[6])(N[5]C[5,6a]C)(H)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]N[5]H)(C[6]C[6]HH)	H(C[3,5]C[3,5,6]C[3,6]N[5])	C[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6a]C[6])(N[5]C[5,6a]C)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]N[5]H)(C[6]C[6]HH){1|O<1>,1|O<2>,3|H<1>,5|C<3>}	H(C[3,5]C[3,5,6]C[3,6]N[5])	119.8100	0.412	2	119.8100	0.169	2	119.8100	0.169	2	119.8100	0.169	2	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5,5,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,5,5,6]-4:C[3,5]-4:N[5]-3:C[6]-4:	C[3,5]-4:	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H)	C[3,5,6](C[3,5,5,6]C[5,6a]C[3,5]C[5,6])(C[3,5]C[3,5,5,6]C[5]H)(N[5]C[5,6a]S)(C[6]C[6]HH)	H(C[3,5]C[3,5,5,6]C[3,5,6]C[5])	C[3,5](C[3,5,5,6]C[3,5,6]C[5,6a]C[5,6])(C[3,5,6]C[3,5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[3,5,6](C[3,5,5,6]C[5,6a]C[3,5]C[5,6])(C[3,5]C[3,5,5,6]C[5]H)(N[5]C[5,6a]S)(C[6]C[6]HH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[3,5]C[3,5,5,6]C[3,5,6]C[5])	119.2950	0.000	1	119.2950	0.000	1	119.2950	0.000	1	119.2950	0.000	1	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H){1|H<1>,2|C<4>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	119.3000	0.000	1	119.3000	0.000	1	119.3000	0.000	1	119.4280	0.140	3	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H)	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H){1|O<2>,2|H<1>,3|C<4>}	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	119.4920	0.505	2	119.4920	0.255	2	119.4920	0.255	2	119.4280	0.140	3	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:3:1:	4:4:4:2:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:O-2:	C[3,5]-4:	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]O)(OC)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H){1|H<1>,1|O<2>,4|C<4>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]O)(OC){1|O<1>,3|C<4>,3|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	120.2730	0.000	1	120.2730	0.000	1	120.2730	0.000	1	120.2730	0.000	1	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-4:	C[3,5]-4:	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]O)(H)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]O)(H){2|C<4>,3|C<3>,6|H<1>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	119.0970	0.000	1	119.0970	0.000	1	119.0970	0.000	1	119.0970	0.000	1	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-3:	C[3,5]-4:	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]HO)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]C)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HO)(H){1|C<3>,4|C<4>,4|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]C){1|O<2>,3|C<4>,4|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	118.9170	0.000	1	118.9170	0.000	1	118.9170	0.000	1	119.3123	0.628	12	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(H)	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[6]O[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[6]O[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	120.0490	0.000	1	120.0490	0.000	1	120.0490	0.000	1	119.3123	0.628	12	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H)	C[3,5,6](C[5,6,6]C[5,6]N[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[3,5,6](C[5,6,6]C[5,6]N[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H){1|O<2>,3|C<4>,3|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	120.6480	0.000	1	120.6480	0.000	1	120.6480	0.000	1	119.3123	0.628	12	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5]-4:	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]HH)(H)	C[3,5,6](C[5,6]C[5,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C[3,5,6](C[5,6]C[5,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|I<1>,2|C<4>,6|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	119.2370	0.000	1	119.2370	0.000	1	118.8276	0.039	7	119.3123	0.628	12	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5]-4:	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]HH)(H)	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H){2|C<4>,6|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	118.7636	0.095	5	118.7636	0.009	5	118.8276	0.039	7	119.3123	0.628	12	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5]-4:	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]HH)(H)	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){2|C<4>,7|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	118.7380	0.000	1	118.7380	0.000	1	118.8276	0.039	7	119.3123	0.628	12	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[5,5]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H)	C[3,5,6](C[5,5,6]C[3x5]C[5,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[6]O[6]O)	H(C[3,5]C[3,5,6]C[5,5]C[3])	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,5,6](C[5,5,6]C[3x5]C[5,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[6]O[6]O){1|C<3>,3|C<4>,3|H<1>}	H(C[3,5]C[3,5,6]C[5,5]C[3])	120.9050	0.000	1	120.9050	0.000	1	120.9050	0.000	1	119.3123	0.628	12	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,6]-4:C[3,5,6]-4:C[5]-4:H-1:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-3:	C[3,5]-4:	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]HH)(H)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]H)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]HH)(H){1|O<1>,1|O<2>,3|C<3>,5|H<1>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]H){1|O<1>,1|O<2>,3|C<3>,4|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	119.4360	0.000	1	119.4360	0.000	1	119.4360	0.000	1	119.3123	0.628	12	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5]-4:	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[5,6]C[5]C[6]O[6])(H)	C[3,5,6](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	H(C[3,5]C[3,5,6]C[3,6]C[5,6])	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[5,6]C[5]C[6]O[6])(H){1|C<3>,5|C<4>,8|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5,6])	118.6030	0.000	1	118.6030	0.000	1	118.6030	0.000	1	118.9837	0.531	18	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,5]-4:	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]CO)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]CO)(H){4|C<4>,6|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	118.6125	1.219	4	118.6125	1.485	4	118.6125	1.485	4	118.9837	0.531	18	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-4:	C[3,5]-4:	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]HH)(H)	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[5]C[6]C)(C[3]C[3,5]HH)(C[6]C[6]HH)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,4|H<1>}	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[5]C[6]C)(C[3]C[3,5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,6|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	120.3820	0.000	1	120.3820	0.000	1	120.3820	0.000	1	118.9837	0.531	18	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5]-4:	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]HH)(H)	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	119.4348	0.120	4	119.1372	0.110	10	119.1372	0.110	10	118.9837	0.531	18	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3,5]-4:	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]HH)(H)	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO){2|C<4>,7|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	118.9388	0.267	6	119.1372	0.110	10	119.1372	0.110	10	118.9837	0.531	18	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,6]-4:C[3,5]-4:C[5]-4:C[6]-4:	C[3,5]-4:	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[3,5]C[3,5]C[3]O)(H)	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,5]C[3,6]H)(C[5]C[3,5]HH)(C[6]C[6]HH)	H(C[3,5]C[3,5,6]C[3,5]C[3,6])	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[3,5]C[3,5]C[3]O)(H){2|C<4>,3|C<3>,7|H<1>}	C[3,5,6](C[3,6]C[3,5]C[6a]C[6])(C[3,5]C[3,5]C[3,6]H)(C[5]C[3,5]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	H(C[3,5]C[3,5,6]C[3,5]C[3,6])	118.4500	0.346	2	118.4500	0.120	2	118.4500	0.120	2	118.9837	0.531	18	119.6220	1.160	56	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	3:4:2:1:	4:4:2:4:	4:	C[5,6a]-3:C[3,5]-4:O[3]-2:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[5,5]O[3]C)(O[3]C[3,5])(H)	C[3,5](C[5,5]C[5,6a]N[5]O[5])(C[3,5]C[5,6a]O[3]H)(O[3]C[3,5])(CH3)	H(C[3,5]C[5,6a]C[3,5]O[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[5,5]O[3]C)(O[3]C[3,5])(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[3,5](C[5,5]C[5,6a]N[5]O[5])(C[3,5]C[5,6a]O[3]H)(O[3]C[3,5])(CH3){1|H<1>,2|C<3>,2|C<4>}	H(C[3,5]C[5,6a]C[3,5]O[3])	124.0580	0.000	1	124.0580	0.000	1	124.0580	0.000	1	124.0580	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	3:4:4:1:	4:4:2:1:	4:	C[5,6a]-3:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[5,6a])(H)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(H){1|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[5,6a])(H){4|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	121.1010	0.000	1	121.1010	0.000	1	121.1010	0.000	1	121.1010	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	3:4:4:1:	4:4:3:1:	4:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	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)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<1>,2|C<3>}	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>}	H(C[3,5]C[5,6a]C[3,5]C[3])	120.0930	0.000	1	120.0930	0.000	1	120.0930	0.000	1	119.6825	0.337	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	3:4:4:1:	4:4:3:1:	4:	N[5,5]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](N[5,5]C[5,5]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	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)	H(C[3,5]C[3,5]N[5,5]C[3])	C[3,5](N[5,5]C[5,5]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|H<1>,1|O<2>,2|O<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>}	H(C[3,5]C[3,5]N[5,5]C[3])	119.2720	0.000	1	119.2720	0.000	1	119.2720	0.000	1	119.6825	0.337	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	3:4:4:1:	4:4:4:1:	4:	C[5,6]-3:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,4|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	120.6870	0.000	1	120.6870	0.000	1	120.6870	0.000	1	120.2660	0.354	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	3:4:4:1:	4:4:4:1:	4:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(H)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<2>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(H){4|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	119.8450	0.000	1	119.8450	0.000	1	119.8450	0.000	1	120.2660	0.354	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	3:4:4:1:	4:4:4:2:	4:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-2:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]H)(C[3]C[3,5]CC)(CN)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(H){2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]H)(C[3]C[3,5]CC)(CN){4|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	120.7920	0.000	1	120.7920	0.000	1	120.7920	0.000	1	120.7920	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	3:4:4:1:	4:4:4:4:	4:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]SiH)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(CH3)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<2>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(CH3){4|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	118.4370	0.000	1	118.4370	0.000	1	118.4370	0.000	1	118.4370	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:2:2:1:	4:4:2:1:	4:	C[3,5]-4:O[3]-2:O[5]-2:H-1:	C[3,5]-4:C[5,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(O[5]C[5])(H)	C[3,5](C[3,5]O[3]O[5]H)(C[5,5]C[5]3)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]O[3]O[5])	C[3,5](C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(O[5]C[5])(H){1|O<1>,2|C<4>}	C[3,5](C[3,5]O[3]O[5]H)(C[5,5]C[5]3)(O[3]C[3,5])(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5]O[3]O[5])	119.5690	0.034	2	119.5690	0.001	2	119.5690	0.001	2	119.5690	0.001	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:2:3:1:	4:3:4:2:	4:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:C[6a]-3:C[5]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H)	C[3,5](C[3,5]C[5]O[3]H)(C[6a]C[6a]2)(C[5]N[5]HH)(O[3]C[3,5])	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H){1|S<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[6a]C[6a]2)(C[5]N[5]HH)(O[3]C[3,5]){1|S<4>,2|H<1>,3|C<3>}	H(C[3,5]C[3,5]C[5]O[3])	120.7620	0.000	1	120.7620	0.000	1	120.7620	0.000	1	120.7620	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:2:3:1:	4:4:2:1:	4:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[6a]C[5]C)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[6a]C[5]C)(O[3]C[3,5])(H){1|O<1>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	121.8350	0.000	1	121.8350	0.000	1	121.8350	0.000	1	121.8350	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-3:O[3]-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H){1|H<1>,1|O<1>,4|C<4>}	H(C[3,5]C[3,5]C[5]O[3])	120.7195	0.040	2	120.7195	0.002	2	120.7195	0.002	2	120.7195	0.002	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:2:1:	4:4:3:2:	4:	C[3,5]-4:C[5,6a]-3:O[3]-2:H-1:	C[3,5]-4:C[5]-4:C[6a]-3:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5,6a]C[5,6a]C[6a])(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6a]O[3]H)(C[5]C[5,6a]C[6a]C)(C[6a]C[6a]2)(O[3]C[3,5])	H(C[3,5]C[5,6a]C[3,5]O[3])	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5,6a]C[5,6a]C[6a])(O[3]C[3,5])(H){1|H<1>,6|C<3>}	C[3,5](C[3,5]C[5,6a]O[3]H)(C[5]C[5,6a]C[6a]C)(C[6a]C[6a]2)(O[3]C[3,5]){2|H<1>,6|C<3>}	H(C[3,5]C[5,6a]C[3,5]O[3])	121.2300	0.000	1	121.2300	0.000	1	121.2300	0.000	1	121.2300	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:3:1:	4:3:3:3:	4:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	C[3,5]-4:N[3]-3:C[6a]-3:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H)	C[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)	H(C[3,5]C[3,5]C[5]N[3])	C[3,5](C[3,5]C[6a]C[5]N[3])(N[3]C[3,5]C[6a])(C[5]N[5]O)(H){1|C<4>,1|O<1>,4|C<3>}	C[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>}	H(C[3,5]C[3,5]C[5]N[3])	119.6070	0.400	2	119.6070	0.160	2	119.6070	0.160	2	119.6070	0.160	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:3:1:	4:3:4:1:	4:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	C[3,5]-4:N[3]-3:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]HH)(H)	H(C[3,5]C[3,5]C[5]N[3])	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H){4|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	H(C[3,5]C[3,5]C[5]N[3])	121.7930	0.000	1	121.7930	0.000	1	121.7930	0.000	1	121.7930	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:3:3:1:	4:	C[3,5]-4:N[3]-3:C[5]-4:H-1:	C[3,5]-4:N[3]-3:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]O)(H)	H(C[3,5]C[3,5]C[5]N[3])	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(C[5]C[5]HH)(H){1|O<1>,2|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>}	H(C[3,5]C[3,5]C[5]N[3])	120.2160	0.000	1	120.2160	0.000	1	120.2160	0.000	1	120.2160	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:3:4:1:	4:	C[3,5]-4:N[3]-3:C[5]-4:H-1:	C[3,5]-4:N[3]-3:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]S)(C[5]O[5]HH)(H)	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]S)(C[5]O[5]HH)(H)	H(C[3,5]C[3,5]C[5]N[3])	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]S)(C[5]O[5]HH)(H){2|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(N[3]C[3,5]S)(C[5]O[5]HH)(H){2|H<1>}	H(C[3,5]C[3,5]C[5]N[3])	136.8840	0.317	2	136.8840	0.100	2	136.8840	0.100	2	127.5520	116.187	4	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:3:4:1:	4:	C[3,5]-4:S[3]-3:C[5]-4:H-1:	C[3,5]-4:S[3]-3:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]S[3]H)(S[3]C[3,5]O)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[5]S[3]H)(S[3]C[3,5]O)(C[5]C[5]HH)(H)	H(C[3,5]C[3,5]C[5]S[3])	C[3,5](C[3,5]C[5]S[3]H)(S[3]C[3,5]O)(C[5]C[5]HH)(H){1|C<4>,1|S<4>,2|H<1>}	C[3,5](C[3,5]C[5]S[3]H)(S[3]C[3,5]O)(C[5]C[5]HH)(H){1|C<4>,1|S<4>,2|H<1>}	H(C[3,5]C[3,5]C[5]S[3])	118.2200	0.342	2	118.2200	0.117	2	118.2200	0.117	2	127.5520	116.187	4	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:3:4:3:	4:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	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)	H(C[3,5]C[5,6a]C[3,5]2)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<2>,1|N<3>,3|H<1>,4|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>}	H(C[3,5]C[5,6a]C[3,5]2)	119.8560	0.000	1	119.8560	0.000	1	119.7880	0.139	3	119.7880	0.139	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:3:4:3:	4:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	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)	H(C[3,5]C[5,6a]C[3,5]2)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<3>,1|O<1>,3|H<1>,4|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>}	H(C[3,5]C[5,6a]C[3,5]2)	119.7540	0.520	2	119.7540	0.271	2	119.7880	0.139	3	119.7880	0.139	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:3:4:4:	4:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	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]C[5]HH)	H(C[3,5]C[5,6a]C[3,5]2)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|C<4>,4|C<3>,5|H<1>}	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]C[5]HH){4|C<3>,5|H<1>}	H(C[3,5]C[5,6a]C[3,5]2)	119.7930	0.000	1	119.7930	0.000	1	119.7930	0.000	1	119.7930	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:4:4:1:	4:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	H(C[3,5]C[5,6a]C[3,5]2)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|C<4>,4|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|C<4>,2|H<1>,4|C<3>}	H(C[3,5]C[5,6a]C[3,5]2)	119.7450	0.000	1	119.7810	0.114	4	119.7810	0.114	4	119.6307	0.123	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:4:4:1:	4:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	H(C[3,5]C[5,6a]C[3,5]2)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<2>,1|N<3>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|N<3>,4|C<3>}	H(C[3,5]C[5,6a]C[3,5]2)	119.8650	0.000	1	119.7810	0.114	4	119.7810	0.114	4	119.6307	0.123	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:4:4:1:	4:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	H(C[3,5]C[5,6a]C[3,5]2)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<3>,1|O<1>,4|C<3>}	H(C[3,5]C[5,6a]C[3,5]2)	119.7570	0.576	2	119.7810	0.114	4	119.7810	0.114	4	119.6307	0.123	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:4:4:1:	4:	C[3,6]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,6]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H)	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H)	H(C[3,5]C[5,6a]C[3,5]C[3,6])	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H){1|N<2>,1|O<2>,3|H<1>,4|C<3>}	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|O<2>,4|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3,6])	119.3300	0.072	2	119.3300	0.005	2	119.3300	0.005	2	119.6307	0.123	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:3:4:1:	4:4:4:3:	4:	C[3,5]-4:C[5,6a]-3:C[3]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]HH)(C[3]C[3,5]CH)(C[6a]C[6a]2)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(H){3|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]HH)(C[3]C[3,5]CH)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	119.9240	0.000	1	119.9240	0.000	1	119.9240	0.000	1	119.9240	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	3:4:4:1:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[5,6a]-3:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[5,6a])(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(H)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[5,6a])(H){4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(H){1|H<1>,4|C<3>}	H(C[3,5]C[3,5]C[3]O[5])	118.5560	0.000	1	118.5560	0.000	1	118.5560	0.000	1	118.5560	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:2:2:1:	4:	C[3,5]-4:C[5,5]-4:O[3]-2:H-1:	C[3,5]-4:O[3]-2:O[5]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]O[3]O[5]H)(C[5,5]C[5]3)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(O[5]C[5])(H)	H(C[3,5]C[3,5]C[5,5]O[3])	C[3,5](C[3,5]O[3]O[5]H)(C[5,5]C[5]3)(O[3]C[3,5])(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(O[5]C[5])(H){1|O<1>,2|C<4>}	H(C[3,5]C[3,5]C[5,5]O[3])	120.6435	0.022	2	120.6435	0.000	2	120.6435	0.000	2	120.6435	0.000	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:2:3:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[6a]C[5]C)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[6a]C[5]C)(O[3]C[3,5])(H){1|O<1>,2|C<3>,2|H<1>}	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>}	H(C[3,5]C[3,5]C[5]O[3])	120.3180	0.000	1	120.3180	0.000	1	120.3180	0.000	1	120.3180	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:2:3:3:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]O[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]O[5]CH)(O[3]C[3,5])(H){1|O<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>}	H(C[3,5]C[3,5]C[5]O[3])	120.3000	0.000	1	120.3000	0.000	1	120.3000	0.000	1	120.3000	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:2:3:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6]O[5]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6]O[5]H)(O[3]C[3,5])(H){1|O<1>,2|C<3>}	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>}	H(C[3,5]C[3,5]C[5]O[3])	120.7037	0.053	4	120.7037	0.003	4	120.5643	0.165	10	120.5643	0.165	10	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:2:3:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6a]O[5]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CH3)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6a]O[5]H)(O[3]C[3,5])(H){1|O<1>,2|C<3>}	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>}	H(C[3,5]C[3,5]C[5]O[3])	121.0220	0.068	2	121.0220	0.005	2	120.5643	0.165	10	120.5643	0.165	10	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:2:3:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]N[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]N[5]O)(CH3)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]N[5]CH)(O[3]C[3,5])(H){1|H<1>,1|O<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>}	H(C[3,5]C[3,5]C[5]O[3])	120.2800	0.000	1	120.2800	0.000	1	120.5643	0.165	10	120.5643	0.165	10	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:2:3:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]O[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHH)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]O[5]CH)(O[3]C[3,5])(H){1|O<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>}	H(C[3,5]C[3,5]C[5]O[3])	120.3295	0.514	2	120.3295	0.264	2	120.5643	0.165	10	120.5643	0.165	10	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:2:3:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]O[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCHO)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]O[5]CH)(O[3]C[3,5])(H){1|O<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>}	H(C[3,5]C[3,5]C[5]O[3])	119.8450	0.000	1	119.8450	0.000	1	120.5643	0.165	10	120.5643	0.165	10	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:3:2:1:	4:	C[5,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-3:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H){1|H<1>,1|O<1>,4|C<4>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]O[3])	119.5895	0.248	2	119.5895	0.062	2	119.5895	0.062	2	119.5895	0.062	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:3:2:3:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:C[6a]-3:O[3]-2:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5,6]C[6]2N[5])(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,5])(C[5]N[5]O)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5,6]C[6]2N[5])(O[3]C[3,5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	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>}	H(C[3,5]C[3,5]C[5,6]O[3])	119.4630	0.000	1	119.4630	0.000	1	119.4630	0.000	1	119.4630	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:3:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5,5]HN)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5,5]O)(O[3]C[3,5])(CHHO)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5,5]HN)(O[3]C[3,5])(H){1|C<4>,1|N<2>,1|O<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>}	H(C[3,5]C[3,5]C[5]O[3])	119.9235	0.077	2	119.9235	0.006	2	119.9235	0.006	2	119.9953	0.018	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:3:2:4:	4:	C[5,5,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-3:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[5]O[3]C)(O[3]C[3,5])(H)	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)	H(C[3,5]C[5,5,6]C[3,5]O[3])	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[5]O[3]C)(O[3]C[3,5])(H){1|C<3>,1|O<1>,2|C<4>,2|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>}	H(C[3,5]C[5,5,6]C[3,5]O[3])	120.1390	0.000	1	120.1390	0.000	1	120.1390	0.000	1	119.9953	0.018	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:3:4:2:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[6a]-3:C[5]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]C[5]CC)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[6a]C[6a]2)(C[5]C[5]CH)(O[3]C[3,5])	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]C[5]CC)(O[3]C[3,5])(H){1|C<4>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[6a]C[6a]2)(C[5]C[5]CH)(O[3]C[3,5]){3|H<1>,5|C<3>}	H(C[3,5]C[3,5]C[5]O[3])	120.4940	0.000	1	120.4940	0.000	1	120.4940	0.000	1	120.4940	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]O[3])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]2O[3])	C[3,5](C[3,5]C[5,6]C[3]O[3])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|O<2>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	H(C[3,5]C[3,5]2O[3])	120.5480	0.000	1	120.5480	0.000	1	120.5480	0.000	1	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]C[3]O[3])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[3,5](C[3,5]C[5,6]C[3]O[3])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|O<2>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]O[3])	119.4670	0.000	1	119.4670	0.000	1	119.4670	0.000	1	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]N[5,6]C[6]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]N[5,6]C[6]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]N[5,6]C[6]H)(O[3]C[3,5])(H){3|H<1>,4|C<4>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]N[5,6]C[6]H)(O[3]C[3,5])(H){3|H<1>,4|C<4>}	H(C[3,5]C[3,5]C[5,6]O[3])	119.2013	0.141	6	119.2013	0.020	6	122.8157	10.058	18	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]H)(O[3]C[3,5])(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]H)(O[3]C[3,5])(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,5]C[3,5]C[5,6]O[3])	124.9988	1.437	5	125.3167	2.713	10	122.8157	10.058	18	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]H)(O[3]C[3,5])(H){1|C<4>,1|O<2>,3|H<1>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]H)(O[3]C[3,5])(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[5,6]O[3])	125.6346	1.946	5	125.3167	2.713	10	122.8157	10.058	18	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]O)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]N[6]C)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]O)(O[3]C[3,5])(H){1|C<3>,1|N<3>,3|C<4>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]N[6]C)(O[3]C[3,5])(H){1|C<3>,1|C<4>,2|O<2>}	H(C[3,5]C[3,5]C[5,6]O[3])	121.1120	0.000	1	121.1120	0.000	1	122.8157	10.058	18	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]N[6]C)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]O)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]N[6]C)(O[3]C[3,5])(H){1|C<3>,1|C<4>,2|O<2>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]O[5,6]C[6]O)(O[3]C[3,5])(H){1|C<3>,1|N<3>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]O[3])	121.1950	0.000	1	121.1950	0.000	1	122.8157	10.058	18	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H)	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[5,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	H(C[3,5]C[3,5]C[5,6]O[3])	119.8925	0.043	2	119.8290	0.041	6	119.8290	0.041	6	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H)	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[5,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]O[3])	119.7973	0.252	4	119.8290	0.041	6	119.8290	0.041	6	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[5,6,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[6]C)(O[3]C[3,5])(H)	C[3,5](C[5,6,6]C[5,6]C[6,6]C[6])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[6]C)(O[3]C[3,5])(H){3|C<4>,4|H<1>}	C[3,5](C[5,6,6]C[5,6]C[6,6]C[6])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|C<3>,4|H<1>,5|C<4>}	H(C[3,5]C[3,5]C[5,6]O[3])	119.4550	0.000	1	119.4550	0.000	1	119.4550	0.000	1	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]2H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]2H)(O[3]C[3,5])(H){2|O<2>,5|C<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,5]C[3,5]C[5]O[3])	119.6740	0.068	2	119.6740	0.005	2	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]2H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]2H)(O[3]C[3,5])(H){2|O<2>,5|C<4>}	H(C[3,5]C[3,5]C[5]O[3])	119.3535	0.332	2	119.3535	0.110	2	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H){1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[5]O[3])	119.2285	0.090	2	119.2934	0.010	10	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H){1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[5]O[3])	119.3096	0.100	8	119.2934	0.010	10	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H){1|O<2>,3|C<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,5]C[3,5]C[5]O[3])	119.9265	0.131	2	120.0110	0.025	10	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H){1|O<2>,3|C<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,5]C[3,5]C[5]O[3])	120.0321	0.166	8	120.0110	0.025	10	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H){1|N<3>,3|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H){1|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.6910	0.000	1	120.6910	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(H){1|N<3>,3|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H){4|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	121.2793	1.327	3	121.2793	1.761	3	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H){1|C<4>,3|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])(H){1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	124.6400	0.000	1	124.6400	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H){4|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(H){1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.9257	0.596	3	120.9257	0.355	3	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HO)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H){1|O<2>,3|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HO)(O[3]C[3,5])(H){1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	122.9090	0.000	1	122.9090	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HO)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HO)(O[3]C[3,5])(H){1|N<3>,3|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HN)(O[3]C[3,5])(H){1|O<2>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	121.1840	0.000	1	121.1840	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]O[5]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HS)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]O[5]H)(O[3]C[3,5])(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HS)(O[3]C[3,5])(H){1|C<4>,1|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.5120	0.000	1	120.5120	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[6a]N[5]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[6a]N[5]H)(O[3]C[3,5])(H){2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H){1|H<1>,2|C<3>}	H(C[3,5]C[3,5]C[5]O[3])	119.8680	0.000	1	119.8680	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(H){1|C<3>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H){1|H<1>,2|C<3>}	H(C[3,5]C[3,5]C[5]O[3])	120.6020	0.000	1	120.2890	0.073	3	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(H){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H){1|C<4>,1|H<1>,1|S<4>}	H(C[3,5]C[3,5]C[5]O[3])	120.1325	0.005	2	120.2890	0.073	3	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[6a]N[5]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H){1|H<1>,2|C<3>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[6a]N[5]H)(O[3]C[3,5])(H){2|H<1>,3|C<3>}	H(C[3,5]C[3,5]C[5]O[3])	120.2230	0.000	1	120.2230	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H){1|C<4>,1|H<1>,1|S<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(H){1|S<4>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.3145	0.135	2	120.1480	0.092	3	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(H){1|H<1>,2|C<3>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(H){1|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	119.8150	0.000	1	120.1480	0.092	3	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5a]O[5]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5a]O[5]H)(O[3]C[3,5])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H){1|H<1>,1|N<3>}	H(C[3,5]C[3,5]C[5]O[3])	121.0833	0.534	3	121.0833	0.285	3	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[6a]O[5]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[6a]O[5]H)(O[3]C[3,5])(H){1|C<4>,1|H<1>,2|C<3>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H){1|H<1>,1|N<3>}	H(C[3,5]C[3,5]C[5]O[3])	121.2770	0.000	1	121.2770	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5a]O[5]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H){1|H<1>,1|N<3>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5a]O[5]H)(O[3]C[3,5])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[3,5]C[3,5]C[5]O[3])	120.9657	0.614	3	120.9657	0.377	3	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[6a]O[5]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H){1|H<1>,1|N<3>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[6a]O[5]H)(O[3]C[3,5])(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3,5]C[3,5]C[5]O[3])	120.3340	0.000	1	120.3340	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HS)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H){1|H<1>,1|S<2>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HS)(O[3]C[3,5])(H){1|C<4>,1|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	121.0440	0.000	1	121.0440	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HS)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]O[5]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HS)(O[3]C[3,5])(H){1|C<4>,1|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]O[5]H)(O[3]C[3,5])(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	121.0980	0.000	1	121.0980	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HS)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HS)(O[3]C[3,5])(H){1|C<4>,1|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]CH)(O[3]C[3,5])(H){1|H<1>,1|S<2>}	H(C[3,5]C[3,5]C[5]O[3])	120.9990	0.000	1	120.9990	0.000	1	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(C[5]P[5]HH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]P[5]HH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]H)(C[5]P[5]HH)(O[3]C[3,5])(H){1|N<3>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]P[5]HH)(O[3]C[3,5])(H){1|N<3>,1|O<1>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	118.5960	0.147	2	118.5960	0.022	2	120.3061	1.135	56	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]O[3]H)(C[5]C[5,5]HH)(O[3]C[3,5])(H)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,5]O[3]H)(C[5]C[5,5]HH)(O[3]C[3,5])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H){1|C<3>,1|O<2>,5|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.1440	0.000	1	120.1440	0.000	1	121.4425	3.372	2	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]O[3]H)(C[5]N[5,5]HH)(O[3]C[3,5])(H)	C[3,5](C[5,5]N[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,5]O[3]H)(C[5]N[5,5]HH)(O[3]C[3,5])(H){1|H<1>,2|C<4>}	C[3,5](C[5,5]N[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H){1|O<2>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	122.7410	0.000	1	122.7410	0.000	1	121.4425	3.372	2	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]C[6a]H)(O[3]C[3,5])(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]C[6a]H)(O[3]C[3,5])(H){1|H<1>,2|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H){1|C<3>,2|H<1>,4|C<4>}	H(C[3,5]C[3,5]C[5]O[3])	119.2200	0.000	1	119.2200	0.000	1	119.2200	0.000	1	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,5]O[3])	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	C[3,5](C[3,5]C[5,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	H(C[3,5]C[3,5]C[5,5]O[3])	119.2420	0.110	2	119.5713	0.273	6	119.5713	0.273	6	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,5]O[3])	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,5]O[3]H)(C[5,6]C[5,6]2O)(O[3]C[3,5])(H){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	H(C[3,5]C[3,5]C[5,5]O[3])	119.7360	0.586	4	119.5713	0.273	6	119.5713	0.273	6	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,5]O[3]H)(C[5]C[5,5]HH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,5]O[3])	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H){1|C<3>,1|O<2>,5|H<1>}	C[3,5](C[3,5]C[5,5]O[3]H)(C[5]C[5,5]HH)(O[3]C[3,5])(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[5,5]O[3])	119.6640	0.000	1	119.6640	0.000	1	121.1640	4.500	2	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[5,5]N[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,5]O[3]H)(C[5]N[5,5]HH)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,5]O[3])	C[3,5](C[5,5]N[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H){1|O<2>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,5]O[3]H)(C[5]N[5,5]HH)(O[3]C[3,5])(H){1|H<1>,2|C<4>}	H(C[3,5]C[3,5]C[5,5]O[3])	122.6640	0.000	1	122.6640	0.000	1	121.1640	4.500	2	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[5,6,6]C[5,6]C[6,6]C[6])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[6]C)(O[3]C[3,5])(H)	H(C[3,5]C[5,6,6]C[3,5]O[3])	C[3,5](C[5,6,6]C[5,6]C[6,6]C[6])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|C<3>,4|H<1>,5|C<4>}	C[3,5](C[3,5]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[6]C)(O[3]C[3,5])(H){3|C<4>,4|H<1>}	H(C[3,5]C[5,6,6]C[3,5]O[3])	120.3130	0.000	1	120.3130	0.000	1	120.3130	0.000	1	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]C[6a]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(H){1|C<3>,2|H<1>,4|C<4>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]C[6a]H)(O[3]C[3,5])(H){1|H<1>,2|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]O[3])	120.6110	0.000	1	120.6110	0.000	1	120.6110	0.000	1	120.7193	3.697	96	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:3:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[5]2O[3])(C[5]C[5]CC)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CO)(O[3]C[3,5])(C[5]C[5]2)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]2O[3])(C[5]C[5]CC)(O[3]C[3,5])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	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>}	H(C[3,5]C[3,5]C[5]O[3])	119.5950	0.000	1	119.5950	0.000	1	119.5950	0.000	1	119.9456	0.683	14	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:3:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[6]-4:O[3]-2:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[5]C[6]O[3])(C[5]C[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[6]C[6]2O)(O[3]C[3,5])(C[5]C[5]O)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]C[6]O[3])(C[5]C[5]CH)(O[3]C[3,5])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	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>}	H(C[3,5]C[3,5]C[5]O[3])	118.2170	0.000	1	118.2170	0.000	1	118.2170	0.000	1	119.9456	0.683	14	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:3:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]O[3]C)(C[5]C[5,5]CH)(O[3]C[3,5])(H)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(COO)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,5]O[3]C)(C[5]C[5,5]CH)(O[3]C[3,5])(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(COO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	122.2840	0.000	1	122.2840	0.000	1	122.2840	0.000	1	119.9456	0.683	14	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:3:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){1|C<3>,1|C<4>,5|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.1770	0.000	1	119.9096	0.031	10	119.9220	0.030	11	119.9456	0.683	14	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:3:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){2|C<4>,5|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	119.8799	0.159	9	119.9096	0.031	10	119.9220	0.030	11	119.9456	0.683	14	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:3:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HO)(O[3]C[3,5])(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HO)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){1|O<2>,2|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.0460	0.000	1	120.0460	0.000	1	119.9220	0.030	11	119.9456	0.683	14	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5,5]-4:O[3]-2:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]O[3]C)(C[5,5]C[3x5]O[5]H)(O[3]C[3,5])(H)	C[3,5](C[5,5]C[3x5]C[5,5]H)(C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(CH3)	H(C[3,5]C[3,5]C[5,5]O[3])	C[3,5](C[3,5]C[5,5]O[3]C)(C[5,5]C[3x5]O[5]H)(O[3]C[3,5])(H){1|H<1>,4|C<4>}	C[3,5](C[5,5]C[3x5]C[5,5]H)(C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(CH3){1|H<1>,3|C<4>,3|O<2>}	H(C[3,5]C[3,5]C[5,5]O[3])	120.0380	0.000	1	120.0380	0.000	1	120.0380	0.000	1	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5,6]C[5]C[6]2)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(CCCH)	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5,6]C[5]C[6]2)(O[3]C[3,5])(H){1|O<1>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(CCCH){1|C<3>,1|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[5,6]O[3])	119.8230	0.000	1	119.8230	0.000	1	119.8230	0.000	1	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]O[3]C)(C[5]C[3,5]HH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[3,5]O[3]C)(C[5]C[3,5]HH)(O[3]C[3,5])(H){1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3,5]O[3]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCCH){1|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	118.7730	0.000	1	118.7730	0.000	1	118.7730	0.000	1	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]2H)(O[3]C[3,5])(CH3)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(H){1|C<3>,1|C<4>,1|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]2H)(O[3]C[3,5])(CH3){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	121.5000	0.000	1	121.5000	0.000	1	120.3311	0.518	13	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(CCHH)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]CC)(O[3]C[3,5])(CCHH){1|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.1350	0.000	1	120.1350	0.000	1	120.3311	0.518	13	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HN)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(CH3)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HN)(O[3]C[3,5])(H){4|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]C[5]HH)(O[3]C[3,5])(CH3){1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.2152	0.393	4	120.2152	0.154	4	120.3311	0.518	13	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6a]O[5]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HH)(O[3]C[3,5])(CH3)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6a]O[5]H)(O[3]C[3,5])(H){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]O[5]HH)(O[3]C[3,5])(CH3){1|C<3>,1|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.9895	1.556	2	120.9895	2.422	2	120.3311	0.518	13	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]N[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(CH3)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]N[5]CH)(O[3]C[3,5])(H){1|C<4>,1|H<1>,1|S<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(CH3){1|C<4>,1|H<1>,1|S<4>}	H(C[3,5]C[3,5]C[5]O[3])	120.0450	0.254	3	120.0450	0.065	3	120.3311	0.518	13	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]N[5]CH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(CH3)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]N[5]CH)(O[3]C[3,5])(H){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]HH)(O[3]C[3,5])(CH3){1|C<4>,1|H<1>,1|S<4>}	H(C[3,5]C[3,5]C[5]O[3])	120.1350	0.000	1	120.1350	0.000	1	120.3311	0.518	13	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:C[5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]N[5]HH)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(CH3)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]N[5]HH)(O[3]C[3,5])(H){1|C<4>,1|H<1>,1|S<4>}	C[3,5](C[3,5]C[5]O[3]H)(C[5]N[5]CH)(O[3]C[3,5])(CH3){1|S<4>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	119.5590	0.000	1	119.5590	0.000	1	120.3311	0.518	13	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCHO)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HH)(O[3]C[3,5])(H){4|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCHO){1|C<3>,2|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	119.7940	0.000	1	119.7940	0.000	1	119.9145	0.029	2	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HO)(O[3]C[3,5])(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CC[6]CH)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,6]O[3]C)(C[5]C[5,6]HO)(O[3]C[3,5])(H){1|O<2>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CC[6]CH){2|C<4>,2|O<2>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	120.0350	0.000	1	120.0350	0.000	1	119.9145	0.029	2	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5,5]HH)(O[3]C[3,5])(H)	C[3,5](C[5]C[5,5]C[6a]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CH3)	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5,5]HH)(O[3]C[3,5])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[3,5](C[5]C[5,5]C[6a]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CH3){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	119.7740	0.000	1	119.7740	0.000	1	119.7740	0.000	1	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[3,5]-4:P[5]-4:O[3]-2:H-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]C)(P[5]C[5,6]C[6a]W)(O[3]C[3,5])(H)	C[3,5](C[5,6]C[3,6]C[5,6]C)(C[3,5]O[3]P[5]H)(O[3]C[3,5])(CH3)	H(C[3,5]C[3,5]O[3]P[5])	C[3,5](C[3,5]C[5,6]O[3]C)(P[5]C[5,6]C[6a]W)(O[3]C[3,5])(H){2|C<4>,3|C<3>}	C[3,5](C[5,6]C[3,6]C[5,6]C)(C[3,5]O[3]P[5]H)(O[3]C[3,5])(CH3){1|C<4>,1|O<2>,1|W<6>,3|C<3>}	H(C[3,5]C[3,5]O[3]P[5])	119.0100	0.000	1	119.0100	0.000	1	119.0100	0.000	1	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[5,5]-4:C[3,5]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[5,5]C[3x5,6]O[5]H)(C[3,5]C[5,5]O[3]C)(O[3]C[3,5])(H)	C[3,5](C[5,5]C[3x5,6]C[5,5]H)(C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(CH3)	H(C[3,5]C[3,5]C[5,5]O[3])	C[3,5](C[5,5]C[3x5,6]O[5]H)(C[3,5]C[5,5]O[3]C)(O[3]C[3,5])(H){1|H<1>,4|C<4>}	C[3,5](C[5,5]C[3x5,6]C[5,5]H)(C[3,5]C[5,5]O[3]H)(O[3]C[3,5])(CH3){1|H<1>,3|C<4>,3|O<2>}	H(C[3,5]C[3,5]C[5,5]O[3])	121.4380	0.000	1	121.4380	0.000	1	121.4380	0.000	1	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:2:4:	4:	C[5,6,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:O[3]-2:C-4:	C[3,5]-4:	C[3,5](C[5,6,6]C[5,6]C[6,6]C[6])(C[3,5]C[5,6]O[3]C)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[6]O)(O[3]C[3,5])(CH3)	H(C[3,5]C[5,6,6]C[3,5]O[3])	C[3,5](C[5,6,6]C[5,6]C[6,6]C[6])(C[3,5]C[5,6]O[3]C)(O[3]C[3,5])(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C[3,5](C[3,5]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[6]O)(O[3]C[3,5])(CH3){1|C<3>,2|C<4>,4|H<1>}	H(C[3,5]C[5,6,6]C[3,5]O[3])	119.4860	0.000	1	119.4860	0.000	1	119.4860	0.000	1	120.1125	0.586	22	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H){1|C<4>,1|H<1>,1|O<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>}	H(C[3,5]C[3,5]C[3]O[5])	123.7700	0.000	1	123.7700	0.000	1	123.7700	0.000	1	125.1975	4.076	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:O[5]-2:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(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[3,5]C[3,5]C[3]O[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H){2|C<3>,2|H<1>}	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[3,5]C[3,5]C[3]O[5])	126.6250	0.000	1	126.6250	0.000	1	126.6250	0.000	1	125.1975	4.076	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:3:2:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[5,6]-4:C[3,5]-4:N[5a]-3:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]N[5a]O[3])(C[5]C[5,6]HH)(O[3]C[3,5])(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(N[5a]C[5a]2)(O[3]C[3,5])	H(C[3,5]C[3,5]C[5]O[3])	C[3,5](C[3,5]C[5,6]N[5a]O[3])(C[5]C[5,6]HH)(O[3]C[3,5])(H){1|H<1>,2|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(N[5a]C[5a]2)(O[3]C[3,5]){1|C<3>,1|N<2>,2|C<4>,7|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	119.9940	0.000	1	119.9940	0.000	1	119.9940	0.000	1	120.0000	0.000	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:3:2:	4:	C[5,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:C[6a]-3:O[3]-2:	C[3,5]-4:	C[3,5](C[5,6]C[4,5,6,6]C[5,6]H)(C[3,5]C[5,6]C[6a]O[3])(O[3]C[3,5])(H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(O[3]C[3,5])	H(C[3,5]C[3,5]C[5,6]O[3])	C[3,5](C[5,6]C[4,5,6,6]C[5,6]H)(C[3,5]C[5,6]C[6a]O[3])(O[3]C[3,5])(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[3,5](C[3,5]C[5,6]O[3]H)(C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(O[3]C[3,5]){2|C<3>,3|C<4>,6|H<1>}	H(C[3,5]C[3,5]C[5,6]O[3])	120.0060	0.000	1	120.0060	0.000	1	120.0060	0.000	1	120.0000	0.000	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	C[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H){1|H<1>,3|C<3>}	H(C[3,5]C[3,5]C[3]O[5])	117.8500	0.000	1	117.8500	0.000	1	117.8500	0.000	1	118.1410	0.205	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,3|H<1>}	H(C[3,5]C[3,5]C[3]O[5])	118.6620	0.000	1	118.6620	0.000	1	118.6620	0.000	1	118.1410	0.205	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[3,5]-4:O[5]-2:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]HH)(H)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H){2|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]HH)(H){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]O[5])	117.9110	0.000	1	117.9110	0.000	1	117.9110	0.000	1	118.1410	0.205	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:4:2:	4:	C[3,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:O[3]-2:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]O[3])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H)	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[3]O[3]HH)(O[3]C[3])	H(C[3,5]C[3,5]2O[3])	C[3,5](C[3,5]C[5,6]C[3]O[3])(C[3,5]C[5,6]O[3]H)(O[3]C[3,5])(H){1|O<2>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[3]O[3]HH)(O[3]C[3]){2|C<4>,2|H<1>,2|O<2>}	H(C[3,5]C[3,5]2O[3])	120.5780	0.000	1	120.5780	0.000	1	120.5780	0.000	1	120.5780	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|O<2>}	H(C[3,5]C[3,5]C[3]O[5])	118.9460	1.075	2	118.9460	1.155	2	119.2023	0.775	3	119.2023	0.775	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:2:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO){1|H<1>,1|O<2>}	H(C[3,5]C[3,5]C[3]O[5])	119.7150	0.000	1	119.7150	0.000	1	119.2023	0.775	3	119.2023	0.775	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	3:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H){2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<1>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	122.9810	0.000	1	122.9810	0.000	1	122.9810	0.000	1	121.9625	2.075	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	3:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	N[5,5]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H)	C[3,5](N[5,5]C[5,5]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H){1|C<3>,1|C<4>,1|H<1>}	C[3,5](N[5,5]C[5,5]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.9440	0.000	1	120.9440	0.000	1	120.9440	0.000	1	121.9625	2.075	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[5,6a]-3:C[3,5]-4:C[3,5]-4:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[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)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[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>}	H(C[3,5]C[3,5]2C[5])	119.2380	0.000	1	119.2380	0.000	1	119.2380	0.000	1	119.2380	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	3:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[6a]-3:C[3,5]-4:C[3,5]-4:C[3]-4:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H)	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH){3|C<3>,7|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.3840	0.000	1	120.3840	0.000	1	120.3840	0.000	1	119.6875	0.970	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	3:4:4:4:	4:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3]C)(C[3]C[3,5]CC)(N[5]C[5,6a]C)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]N[5]H)(C[3]C[3,5]CC)(CC[6a]HH)	H(C[3,5]C[3,5]C[3]N[5])	C[3,5](C[3,5]C[5,6a]C[3]C)(C[3]C[3,5]CC)(N[5]C[5,6a]C)(H){2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]N[5]H)(C[3]C[3,5]CC)(CC[6a]HH){1|H<1>,3|C<3>}	H(C[3,5]C[3,5]C[3]N[5])	118.9910	0.000	1	118.9910	0.000	1	118.9910	0.000	1	119.6875	0.970	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:2:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<4>,1|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H){1|C<4>,1|H<1>,1|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	122.2400	0.000	1	122.2400	0.000	1	122.2400	0.000	1	123.4975	3.163	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:2:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:O[5]-2:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	124.7550	0.000	1	124.7550	0.000	1	124.7550	0.000	1	123.4975	3.163	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	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)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|N<3>,1|O<1>,1|S<4>,2|C<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>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	120.3540	0.000	1	120.0387	0.075	3	120.0387	0.075	3	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	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)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|N<3>,1|O<1>,1|S<4>,2|C<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>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	119.8810	0.000	2	120.0387	0.075	3	120.0387	0.075	3	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(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[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){2|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[3,5]C[3,5,5]C[5,6a]C[3,5])	113.3150	0.000	1	113.3150	0.000	1	113.3150	0.000	1	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|N<3>,1|O<1>,1|S<4>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	120.8860	0.000	2	120.9407	0.009	3	120.9407	0.009	3	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H)	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5,6a]H)(C[5]N[5]O)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[3,5](C[3,5,5]C[3,5]C[5]N[5])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	121.0500	0.000	1	120.9407	0.009	3	120.9407	0.009	3	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]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[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	108.5510	0.000	1	108.5510	0.000	1	108.5510	0.000	1	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[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>}	H(C[3,5]C[3,5]C[3]C[5])	120.4300	0.392	2	120.4300	0.153	2	120.4300	0.153	2	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H){1|C<3>,1|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(H){2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	122.4960	0.000	1	122.4960	0.000	1	121.2470	3.120	2	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]S)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|S<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]S)(H){1|C<4>,1|H<1>,1|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9980	0.000	1	119.9980	0.000	1	121.2470	3.120	2	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(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[3,5]C[3,5]C[3]N[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(H){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[3,5]C[3,5]C[3]N[5])	128.1130	0.000	1	128.1130	0.000	1	123.2560	47.181	2	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]S)(H)	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	H(C[3,5]C[3,5]C[3]N[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]S)(H){1|C<4>,1|H<1>,1|O<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>}	H(C[3,5]C[3,5]C[3]N[5])	118.3990	0.000	1	118.3990	0.000	1	123.2560	47.181	2	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5]N[3]H)(C[5]Si[5]HH)(N[3]C[3,5]S)(H)	C[3,5](C[3,5]C[5]N[3]H)(C[5]Si[5]HH)(N[3]C[3,5]S)(H)	H(C[3,5]C[3,5]C[5]N[3])	C[3,5](C[3,5]C[5]N[3]H)(C[5]Si[5]HH)(N[3]C[3,5]S)(H){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[5]N[3]H)(C[5]Si[5]HH)(N[3]C[3,5]S)(H){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[5]N[3])	117.6858	0.931	5	117.6858	0.867	5	117.6858	0.867	5	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	H(C[3,5]C[3,5]C[5]N[3])	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|C<3>,1|C<4>,1|O<2>}	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[5]N[3])	110.6890	0.000	1	116.1950	37.787	5	116.1950	37.787	5	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	H(C[3,5]C[3,5]C[5]N[3])	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|O<2>,2|C<3>}	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){1|O<1>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[5]N[3])	120.6420	0.241	3	116.1950	37.787	5	116.1950	37.787	5	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	H(C[3,5]C[3,5]C[5]N[3])	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|O<2>,2|C<3>}	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){2|H<1>,3|C<3>}	H(C[3,5]C[3,5]C[5]N[3])	108.3600	0.000	1	116.1950	37.787	5	116.1950	37.787	5	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	C[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>}	H(C[3,5]C[3,5]C[3]C[5])	119.5585	0.432	4	119.5585	0.186	4	119.5585	0.186	4	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[3,5]-4:	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	H(C[3,5]C[3,5]C[5,5]N[3])	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|C<3>,1|C<4>,1|O<2>}	H(C[3,5]C[3,5]C[5,5]N[3])	117.2060	0.000	1	120.8135	8.777	6	120.8135	8.777	6	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[3,5]-4:	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	H(C[3,5]C[3,5]C[5,5]N[3])	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|O<2>,2|C<3>}	H(C[3,5]C[3,5]C[5,5]N[3])	120.3482	0.182	4	120.8135	8.777	6	120.8135	8.777	6	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[5,5]-4:C[3,5]-4:N[3]-3:H-1:	C[3,5]-4:C[5]-4:N[3]-3:H-1:	C[3,5]-4:	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H)	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H)	H(C[3,5]C[3,5]C[5,5]N[3])	C[3,5](C[5,5]N[5,5]C[5]O)(C[3,5]C[5]N[3]H)(N[3]C[3,5]C)(H){2|H<1>,3|C<3>}	C[3,5](C[3,5]C[5,5]N[3]H)(C[5]N[5,5]HH)(N[3]C[3,5]C)(H){1|O<2>,2|C<3>}	H(C[3,5]C[3,5]C[5,5]N[3])	126.2820	0.000	1	120.8135	8.777	6	120.8135	8.777	6	119.0350	15.910	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,3x5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,3x5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO)	H(C[3,5]C[3,3x5]C[5,6a]C[3,5])	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	H(C[3,5]C[3,3x5]C[5,6a]C[3,5])	112.7620	0.000	1	112.7620	0.000	1	112.7620	0.000	1	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]C)(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,6|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,6|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	117.8990	0.000	1	117.8990	0.000	1	117.8990	0.000	1	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5,6a]C[5,6a]C[6a])(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[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5,6a]C[5,6a]C[6a])(H){1|O<2>,2|H<1>,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[3,5]C[3,5,5]C[5,6a]C[3,5])	118.6700	0.000	1	118.6700	0.000	1	118.6700	0.000	1	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5,5]-4:C[3,5]-4:N[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]C[6a]C[5])(N[5]C[5,6a]C)(H)	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)	H(C[3,5]C[3,5,5]C[3,5]N[5])	C[3,5](C[3,5,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5,5]C[6a]C[5])(N[5]C[5,6a]C)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	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>}	H(C[3,5]C[3,5,5]C[3,5]N[5])	120.2180	0.645	2	120.2180	0.416	2	120.2180	0.416	2	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)	H(C[3,5]C[3,5,5]C[3,5]C[5,6])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6]C[5,6]C[6])(H){1|C<2>,2|H<1>,3|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5,6])	111.0570	0.000	1	111.0570	0.000	1	111.0570	0.000	1	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(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[5,6a]C[5,6a]C[6a])(CC[6a]O)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,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[5,6a]C[5,6a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	118.0070	0.000	1	117.7893	0.048	3	117.3020	1.964	6	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(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[5,6a]C[5,6a]C[6a])(CC[6a]O)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|N<3>,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[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,1|N<3>,4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	117.5690	0.000	1	117.7893	0.048	3	117.3020	1.964	6	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(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[5,6a]C[5,6a]C[6a])(CC[6a]O)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,5|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[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	117.7920	0.000	1	117.7893	0.048	3	117.3020	1.964	6	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(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[5,6a]C[5,6a]C[6a])(CNO)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|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[5,6a]C[5,6a]C[6a])(CNO){2|H<1>,4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	118.0170	0.000	1	118.0170	0.000	1	117.3020	1.964	6	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(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[5,6a]C[5,6a]C[6a])(COO)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|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[5,6a]C[5,6a]C[6a])(COO){1|Cl<1>,1|H<1>,4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	117.9640	0.000	1	116.2135	6.129	2	117.3020	1.964	6	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(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[5,6a]C[5,6a]C[6a])(COO)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(H){2|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[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	114.4630	0.000	1	116.2135	6.129	2	117.3020	1.964	6	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:H-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:P-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(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]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2)	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]P)(C[3,5,5]C[3,5]C[5,5]P)(C[5,6a]C[5,6a]C[6a])(H){2|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]P)(C[5,6a]C[5,6a]C[6a])(PC[6a]2){2|H<1>,4|C<3>}	H(C[3,5]C[3,5,5]C[5,6a]C[3,5])	116.3540	0.000	1	116.3540	0.000	1	116.3540	0.000	1	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H)	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[5,6a]C[5,6a]2)(COO)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C)(C[3,5,5]C[3,5]C[5,5]H)(C[5]C[5]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]2)(COO){2|H<1>,4|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	118.6700	0.000	1	118.6700	0.000	1	118.6700	0.000	1	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H)	C[3,5](C[3,5,5]C[3,5]P[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5]C[3,5,5]C[5,6a]C[6a])(C[3,5,5]C[3,5]P[5,5]C[6a])(C[5]C[5]H)(H){1|Se<1>,7|C<3>}	C[3,5](C[3,5,5]C[3,5]P[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2){1|Se<1>,4|H<1>,7|C<3>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	116.2760	0.000	1	116.2760	0.000	1	116.2760	0.000	1	117.0624	6.574	15	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[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[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[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[3,5]C[3,5]2C[5])	119.3580	0.235	2	119.3580	0.055	2	119.3580	0.055	2	119.5125	0.091	4	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	C[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[3,5]C[3,5]C[3]C[5])	119.9130	0.000	1	119.9130	0.000	1	119.9130	0.000	1	119.5125	0.091	4	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[6a]C[6a]2)(C[5]N[5]HH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H){2|H<1>,5|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|O<1>,2|H<1>,5|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	119.4210	0.000	1	119.4210	0.000	1	119.4210	0.000	1	119.5125	0.091	4	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H)	C[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]CH)(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]O)(H){1|O<2>,2|H<1>,3|C<4>}	C[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]CH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	117.7815	0.500	2	117.7815	0.250	2	117.7815	0.250	2	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H)	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H)	H(C[3,5]C[3,5]C[3,6]C[5,6])	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H){5|C<4>,7|H<1>}	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H){4|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[3,6]C[5,6])	120.0520	0.000	1	120.0520	0.000	1	120.0520	0.000	1	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H)	H(C[3,5]C[3,5]C[3,6]C[5])	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	H(C[3,5]C[3,5]C[3,6]C[5])	126.4220	0.000	1	126.4220	0.000	1	126.4220	0.000	1	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H){1|C<4>,1|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.0250	0.000	1	120.0250	0.000	1	119.9980	0.259	4	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H){1|H<1>,3|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	119.2760	0.000	1	119.2760	0.000	1	119.9980	0.259	4	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|O<1>,2|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	120.2610	0.000	1	120.2610	0.000	1	119.9980	0.259	4	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,1|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.4300	0.000	1	120.4300	0.000	1	119.9980	0.259	4	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.9110	0.000	1	118.9110	0.000	1	118.9110	0.000	1	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|C<3>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.9440	0.000	1	119.5130	0.372	2	119.2037	0.558	12	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|O<1>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.0820	0.000	1	119.5130	0.372	2	119.2037	0.558	12	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.4260	0.000	1	118.4260	0.000	1	119.2037	0.558	12	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1740	0.000	1	119.0280	0.043	2	119.2037	0.558	12	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.8820	0.000	1	119.0280	0.043	2	119.2037	0.558	12	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8095	0.002	2	118.8870	0.018	3	119.2037	0.558	12	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.0420	0.000	1	118.8870	0.018	3	119.2037	0.558	12	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.0580	0.160	2	118.9950	0.025	3	119.2037	0.558	12	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<1>,4|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.8690	0.000	1	118.9950	0.025	3	119.2037	0.558	12	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|O<1>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	121.2900	0.000	1	121.2900	0.000	1	119.2037	0.558	12	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.6170	0.000	1	118.6170	0.000	1	118.6170	0.000	1	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(N[5]C[3,5]C)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H)	H(C[3,5]C[3,5]C[3]N[5])	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(N[5]C[3,5]C)(H){1|C<4>,2|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]N[5])	123.6200	0.290	2	123.6200	0.084	2	123.6200	0.084	2	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H){1|C<4>,1|O<1>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	119.9830	0.000	1	120.3125	0.217	2	120.7053	0.161	6	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|O<2>,2|C<3>,2|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H){1|O<1>,1|O<2>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	120.6420	0.000	1	120.3125	0.217	2	120.7053	0.161	6	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H){2|C<3>,2|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	120.9017	0.203	4	120.9017	0.041	4	120.7053	0.161	6	120.0491	3.413	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:2:	4:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5,6]-4:O[5]-2:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,6]O[5,6]C[6]H)(O[5]C[5,6])	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[3,5]C[5,6]O[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5,6]O[5,6]C[6]H)(O[5]C[5,6]){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	H(C[3,5]C[3,5]2C[5])	119.3375	0.196	2	119.3375	0.038	2	119.3375	0.038	2	119.3375	0.038	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|O<2>,3|C<3>,5|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	121.2860	0.000	1	121.2860	0.000	1	121.2860	0.000	1	120.3320	0.757	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	119.8550	0.386	2	119.8550	0.149	2	119.8550	0.149	2	120.3320	0.757	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]CH)(CHHO)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5]CH)(CHHO){1|C<4>,1|O<1>,3|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	118.2290	0.148	2	118.2290	0.022	2	117.7467	0.400	4	118.8812	1.816	8	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H)	C[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]C[5]HO)(CH3)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|O<2>,4|H<1>}	C[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]C[5]HO)(CH3){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	117.2645	0.497	2	117.2645	0.247	2	117.7467	0.400	4	118.8812	1.816	8	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]C)(C[5]C[5]O)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(CH3){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	H(C[3,5]C[3,5]2C[5])	119.1820	0.000	1	119.1820	0.000	1	119.1820	0.000	1	118.8812	1.816	8	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H){4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO){1|O<1>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9340	0.000	1	119.9340	0.000	1	119.9340	0.000	1	118.8812	1.816	8	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH){1|C<3>,1|O<2>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.4735	0.305	2	120.4735	0.093	2	120.4735	0.093	2	118.8812	1.816	8	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	3:4:4:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(H){4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<2>,3|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	120.5920	0.000	1	120.5920	0.000	1	120.5920	0.000	1	119.5480	2.180	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	3:4:4:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,4|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.5040	0.000	1	118.5040	0.000	1	118.5040	0.000	1	119.5480	2.180	2	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	3:4:4:3:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[5,5a]-3:C[3,5]-4:C[3]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,5a]C[3]C)(C[5]N[5,5a]HH)(C[3]C[3,5]HH)(H)	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,5a]C[3]C)(C[5]N[5,5a]HH)(C[3]C[3,5]HH)(H){2|C<3>}	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO){2|H<1>,3|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	116.6430	0.000	1	116.6430	0.000	1	116.6430	0.000	1	116.6430	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:3:4:1:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|C<4>,2|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|C<4>,4|C<3>,5|H<1>}	H(C[3,5]C[3,5]2C[5])	118.6940	0.000	1	118.1312	0.287	4	118.1312	0.287	4	118.3298	0.291	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:3:4:1:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|N<3>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<2>,1|N<3>,3|H<1>,4|C<3>}	H(C[3,5]C[3,5]2C[5])	118.0590	0.000	1	118.1312	0.287	4	118.1312	0.287	4	118.3298	0.291	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:3:4:1:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<3>,1|O<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,5]C[5]H)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	H(C[3,5]C[3,5]2C[5])	117.8860	0.646	2	118.1312	0.287	4	118.1312	0.287	4	118.3298	0.291	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:3:4:1:	4:	C[3,6]-4:C[3,5]-4:C[5]-4:H-1:	C[3,6]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H)	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H)	H(C[3,5]C[3,5]C[3,6]C[5])	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|O<2>,4|C<3>}	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H){1|N<2>,1|O<2>,3|H<1>,4|C<3>}	H(C[3,5]C[3,5]C[3,6]C[5])	118.7270	0.346	2	118.7270	0.120	2	118.7270	0.120	2	118.3298	0.291	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:3:4:3:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	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)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|N<3>,4|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>}	H(C[3,5]C[3,5]2C[5])	118.0440	0.000	1	118.0440	0.000	1	117.9113	0.221	3	117.9113	0.221	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:3:4:3:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	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)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|N<3>,1|O<1>,4|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>}	H(C[3,5]C[3,5]2C[5])	117.8450	0.645	2	117.8450	0.416	2	117.9113	0.221	3	117.9113	0.221	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:3:4:4:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[5,6a]-3:C[3,5]-4:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H)	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]C[5]HH)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[5,6a]C[3,5]H)(C[5]C[5,6a]HH)(H){1|C<4>,2|H<1>,4|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]C[5]HH){4|C<3>,5|H<1>}	H(C[3,5]C[3,5]2C[5])	118.7000	0.000	1	118.7000	0.000	1	118.7000	0.000	1	118.7000	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:2:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H){1|H<1>,3|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.5230	0.000	1	118.5230	0.000	1	118.5230	0.000	1	118.8317	0.081	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:2:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:O[5]-2:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]HH)(H){2|C<3>,2|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H){2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.0860	0.000	1	119.0860	0.000	1	119.0860	0.000	1	118.8317	0.081	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:2:1:	4:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H)	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,3|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[5,5]C[3])	118.8860	0.000	1	118.8860	0.000	1	118.8860	0.000	1	118.8317	0.081	3	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]C)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[3,5])(CH3)	H(C[3,5]C[3,5]2C[3])	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]C)(H){1|C<4>,4|C<3>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[3,5])(CH3){1|H<1>,2|C<3>,2|C<4>}	H(C[3,5]C[3,5]2C[3])	120.2425	0.169	2	120.2425	0.029	2	120.2425	0.029	2	119.5458	0.416	5	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HH)(H){1|H<1>,1|N<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO){1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.0980	0.133	2	119.0980	0.018	2	119.0813	0.010	3	119.5458	0.416	5	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:2:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:O[5]-2:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HO)(H){1|H<1>,1|N<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]FF)(O[5]C[5])(CHHO){1|N<3>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.0480	0.000	1	119.0480	0.000	1	119.0813	0.010	3	119.5458	0.416	5	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]CH)(H)	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)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[3x5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]C[5,5]CH)(H){1|C<3>,1|H<1>,1|O<1>,2|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>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	114.5530	0.966	2	114.5530	0.933	2	114.5530	0.933	2	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(N[5]C[3,5]C)(H)	H(C[3,5]C[3,5]2C[3])	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(N[5]C[3,5]C)(H){1|C<4>,2|H<1>}	H(C[3,5]C[3,5]2C[3])	119.3230	0.006	2	119.3230	0.000	2	119.3230	0.000	2	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H)	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)	H(C[3,5]C[3,5]C[3,6]C[5])	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H){4|C<4>,4|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>}	H(C[3,5]C[3,5]C[3,6]C[5])	120.9420	0.000	1	120.9420	0.000	1	120.9420	0.000	1	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3,6]C[5])	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[3,6]C[5])	117.9790	0.000	1	117.9790	0.000	1	117.9790	0.000	1	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H){1|C<4>,1|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>}	H(C[3,5]C[3,5]C[3]C[5])	118.7790	0.000	1	118.7790	0.000	1	118.9338	0.046	4	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	118.7190	0.000	1	118.7190	0.000	1	118.9338	0.046	4	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|O<1>,2|C<4>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	119.1100	0.000	1	119.1100	0.000	1	118.9338	0.046	4	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,1|O<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>}	H(C[3,5]C[3,5]C[3]C[5])	119.1270	0.000	1	119.1270	0.000	1	118.9338	0.046	4	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[5,6]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|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>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.5970	0.000	1	118.5970	0.000	1	118.5970	0.000	1	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H){1|C<4>,1|O<1>,2|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	119.2620	0.000	1	119.1475	0.026	2	119.9588	0.411	6	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H){1|O<1>,1|O<2>,2|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	119.0330	0.000	1	119.1475	0.026	2	119.9588	0.411	6	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	120.3645	0.132	4	120.3645	0.018	4	119.9588	0.411	6	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.5120	0.000	1	118.5120	0.000	1	118.0929	0.804	12	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|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>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.7040	0.000	1	118.4850	0.096	2	118.0929	0.804	12	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.2660	0.000	1	118.4850	0.096	2	118.0929	0.804	12	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.0555	0.170	2	117.9910	0.027	3	118.0929	0.804	12	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<1>,4|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	117.8620	0.000	1	117.9910	0.027	3	118.0929	0.804	12	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|C<3>,1|H<1>,1|O<1>,2|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>}	H(C[3,5]C[3,5]C[5,6]C[3])	116.7930	0.000	1	116.4350	0.256	2	118.0929	0.804	12	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|O<1>,2|H<1>,3|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>}	H(C[3,5]C[3,5]C[5,6]C[3])	116.0770	0.000	1	116.4350	0.256	2	118.0929	0.804	12	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|C<4>,3|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>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.3575	0.081	2	118.4183	0.014	3	118.0929	0.804	12	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<4>,2|C<3>,3|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>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.5400	0.000	1	118.4183	0.014	3	118.0929	0.804	12	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|O<1>,2|C<4>,3|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>}	H(C[3,5]C[3,5]C[5,6]C[3])	119.5350	0.000	1	119.5350	0.000	1	118.0929	0.804	12	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H)	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)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H){1|C<1>,2|C<3>,2|C<4>,3|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>}	H(C[3,5]C[3,5]C[5,6]C[3])	119.8570	0.000	1	119.8570	0.000	1	119.8570	0.000	1	118.5910	2.339	30	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:2:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-2:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<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>}	H(C[3,5]C[3,5]C[3]C[5])	119.5600	0.000	1	119.5600	0.000	1	119.5600	0.000	1	119.5600	0.000	1	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|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>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	117.8727	0.101	4	117.8727	0.010	4	117.9016	0.012	5	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]C)(C[5]C[5]HH)(H){1|N<2>,1|N<3>,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>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	118.0170	0.000	1	118.0170	0.000	1	117.9016	0.012	5	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]O[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]O[5]CH)(H){1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO){1|C<4>,1|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1250	0.000	1	119.1250	0.000	1	118.8424	0.278	10	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|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>}	H(C[3,5]C[3,5]C[3]C[5])	117.8440	0.000	1	117.8440	0.000	1	118.8424	0.278	10	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|C<4>,1|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>}	H(C[3,5]C[3,5]C[3]C[5])	118.7460	0.000	1	118.7460	0.000	1	118.8424	0.278	10	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<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>}	H(C[3,5]C[3,5]C[3]C[5])	118.5265	0.305	2	118.5265	0.093	2	118.8424	0.278	10	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|C<4>,1|N<2>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	118.7090	0.141	2	118.7090	0.020	2	118.8424	0.278	10	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|S<2>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	119.2865	0.036	2	119.2865	0.001	2	118.8424	0.278	10	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]O[5]HH)(H){1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO){2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.6650	0.000	1	119.6650	0.000	1	118.8424	0.278	10	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|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>}	H(C[3,5]C[3,5]C[3]C[5])	118.8690	0.000	2	118.8690	0.000	2	118.7319	0.059	7	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|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>}	H(C[3,5]C[3,5]C[3]C[5])	118.9015	0.319	2	118.6770	0.075	5	118.7319	0.059	7	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|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>}	H(C[3,5]C[3,5]C[3]C[5])	118.5273	0.127	3	118.6770	0.075	5	118.7319	0.059	7	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|H<1>,1|O<1>,3|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	118.0660	0.000	1	118.0660	0.000	1	118.8790	0.594	4	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|N<2>,1|S<4>,2|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	119.8350	0.000	1	119.8350	0.000	1	118.8790	0.594	4	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|O<1>,1|S<4>,2|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	118.4940	0.000	1	118.4940	0.000	1	118.8790	0.594	4	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	119.1210	0.000	1	119.1210	0.000	1	118.8790	0.594	4	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:S[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O){4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	117.9820	0.000	1	117.9820	0.000	1	117.9820	0.000	1	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(H){1|O<1>,4|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	119.2677	0.705	3	119.2677	0.497	3	119.2274	0.260	5	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H){3|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	119.1670	0.185	2	119.1670	0.034	2	119.2274	0.260	5	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-3:N-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	119.8760	0.008	2	119.8760	0.000	2	119.8760	0.000	2	118.7777	0.416	34	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H){1|C<3>,2|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>}	H(C[3,5]C[3,5]C[3]C[5])	119.2750	0.000	1	119.2750	0.000	1	119.2750	0.000	1	118.5084	4.247	11	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:P-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]P)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]P)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|O<1>,2|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>}	H(C[3,5]C[3,5]C[3]C[5])	118.0560	0.000	1	118.0560	0.000	1	118.0560	0.000	1	118.5084	4.247	11	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|O<1>,2|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>}	H(C[3,5]C[3,5]C[3]C[5])	120.5470	0.000	1	120.5470	0.000	1	117.0150	13.838	3	118.5084	4.247	11	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|O<1>,2|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>}	H(C[3,5]C[3,5]C[3]C[5])	115.2490	2.994	2	115.2490	8.963	2	117.0150	13.838	3	118.5084	4.247	11	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[6a]C[6a]2)(C[5]C[5]HN)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|N<3>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[6a]C[6a]2)(C[5]C[5]HN){2|C<3>,6|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.3870	0.000	1	118.3870	0.000	1	119.2126	1.105	5	118.5084	4.247	11	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]N[5]HH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<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[6a]C[6a]2)(C[5]N[5]HH){1|S<4>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8520	0.000	1	118.8520	0.000	1	119.2126	1.105	5	118.5084	4.247	11	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]O[5]HH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(H){2|C<3>,2|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]O[5]HH){1|O<2>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.9150	0.000	1	118.9150	0.000	1	119.2126	1.105	5	118.5084	4.247	11	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H)	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]CC)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H){2|C<3>,2|C<4>,2|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]CC){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	121.0540	0.000	1	121.0540	0.000	1	119.2126	1.105	5	118.5084	4.247	11	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	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]HH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){2|C<3>,4|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]HH){2|C<3>,6|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8550	0.000	1	118.8550	0.000	1	119.2126	1.105	5	118.5084	4.247	11	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H){1|C<4>,1|O<1>,2|C<3>}	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>}	H(C[3,5]C[3,5]C[3]C[5])	119.1530	0.000	1	119.1530	0.000	1	119.1530	0.000	1	118.5084	4.247	11	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]HH)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]HH)(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]HH)(H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,2|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	116.5310	0.000	1	116.5310	0.000	1	117.3390	1.306	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]HH)(H)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]HH)(H)	H(C[3,5]C[3,5,5]C[3,5]C[5])	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]HH)(H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5,5]C[3,5]C[5])	118.1470	0.000	1	118.1470	0.000	1	117.3390	1.306	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H)	H(C[3,5]C[3,5]2C[3])	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]2C[3])	121.0475	0.009	2	121.0475	0.000	2	121.0475	0.000	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,6|H<1>}	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,6|H<1>}	H(C[3,5]C[3,5]2C[5])	119.6010	0.939	2	119.6010	0.882	2	119.6010	0.882	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]C)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]C)(H)	H(C[3,5]C[3,5]2C[3])	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]C)(H){1|C<4>,4|C<3>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]C)(H){1|C<4>,4|C<3>}	H(C[3,5]C[3,5]2C[3])	120.2150	0.151	2	120.2150	0.023	2	120.2150	0.023	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	121.4075	0.308	2	121.4075	0.095	2	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H){4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	123.5930	0.000	1	123.5930	0.000	1	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H){4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	123.0500	0.000	1	123.0500	0.000	1	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.5695	0.231	2	118.5695	0.053	2	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H){1|F<1>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H){1|C<3>,1|N<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8180	0.000	1	118.8180	0.000	1	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H){1|C<3>,1|N<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H){1|F<1>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.8150	0.000	1	119.8150	0.000	1	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.6916	0.403	8	118.6916	0.163	8	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|N<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]HN)(H){4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	139.5590	0.000	1	139.5590	0.000	1	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H){4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	139.9000	0.000	1	139.9000	0.000	1	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.5145	0.380	2	118.5145	0.144	2	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|H<1>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	119.1640	0.000	1	119.1640	0.000	1	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.5810	0.000	1	119.5810	0.000	1	121.3635	37.609	22	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]O[5]H)(C[3]C[3,5]CH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H){1|C<3>,1|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]O[5]H)(C[3]C[3,5]CH)(H){1|C<4>,3|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	119.5220	0.000	1	119.5220	0.000	1	119.4255	0.019	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|O<2>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.3290	0.000	1	119.3290	0.000	1	119.4255	0.019	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8240	0.000	1	118.8240	0.000	1	118.8240	0.000	1	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<2>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.0940	0.000	1	118.0940	0.000	1	117.8795	0.092	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<3>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	117.6650	0.000	1	117.6650	0.000	1	117.8795	0.092	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[5,5]C[3])	117.7820	0.000	1	117.7120	0.010	2	117.7120	0.010	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,2|O<2>,4|C<4>}	H(C[3,5]C[3,5]C[5,5]C[3])	117.6420	0.000	1	117.7120	0.010	2	117.7120	0.010	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]O[5]H)(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]O[5]H)(C[3]C[3,5]CH)(H){1|C<4>,3|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H){1|C<3>,1|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.0370	0.000	1	120.0370	0.000	1	119.6920	0.238	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|O<2>,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]HO)(H){1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.3470	0.000	1	119.3470	0.000	1	119.6920	0.238	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5,6]C[3]H)(C[5]C[5,5,6]HH)(C[3]C[3,5]Br2)(H)	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]Br2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,5,6]C[3]H)(C[5]C[5,5,6]HH)(C[3]C[3,5]Br2)(H){2|C<4>,2|H<1>}	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]Br2)(H){1|C<3>,2|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8310	0.000	1	118.8310	0.000	1	118.8310	0.000	1	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(H)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]CH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(H){2|H<1>,5|C<3>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]CH)(H){2|H<1>,3|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	118.8000	0.686	2	118.8000	0.470	2	119.0393	0.377	6	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]CH)(H)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]CH)(H){2|H<1>,3|C<3>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(H){2|H<1>,5|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	119.0920	0.918	2	119.0920	0.842	2	119.0393	0.377	6	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H){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]H)(C[5]N[5]HH)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2260	0.617	2	119.2260	0.380	2	119.0393	0.377	6	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]Br2)(H)	C[3,5](C[3,5]C[5,5,6]C[3]H)(C[5]C[5,5,6]HH)(C[3]C[3,5]Br2)(H)	H(C[3,5]C[5,5,6]C[3,5]C[3])	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]Br2)(H){1|C<3>,2|C<4>,4|H<1>}	C[3,5](C[3,5]C[5,5,6]C[3]H)(C[5]C[5,5,6]HH)(C[3]C[3,5]Br2)(H){2|C<4>,2|H<1>}	H(C[3,5]C[5,5,6]C[3,5]C[3])	118.6040	0.000	1	118.6040	0.000	1	118.6040	0.000	1	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[5,5]C[3])	119.1960	0.000	1	119.1960	0.000	1	119.1960	0.000	1	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,3|H<1>,4|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<2>,5|C<4>}	H(C[3,5]C[3,5]C[5,5]C[3])	118.2875	0.206	2	118.2875	0.042	2	118.2875	0.042	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,1|O<2>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<2>,2|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	117.9380	0.000	1	117.9380	0.000	1	118.0660	0.033	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|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]CO)(H){1|C<3>,2|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.1940	0.000	1	118.1940	0.000	1	118.0660	0.033	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.4920	0.000	1	118.3780	0.026	2	118.3780	0.026	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,2|O<2>,4|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.2640	0.000	1	118.3780	0.026	2	118.3780	0.026	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<2>,5|C<4>}	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,3|H<1>,4|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	119.0157	0.814	3	119.0157	0.663	3	119.0157	0.663	3	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.3740	0.000	1	118.3740	0.000	1	119.0585	0.937	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[5,6]C[3])	119.7430	0.000	1	119.7430	0.000	1	119.0585	0.937	2	119.8328	15.640	59	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-2:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]N[5]HH)(CC){1|S<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	117.4840	0.000	1	117.4840	0.000	1	117.4840	0.000	1	118.1702	2.003	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:O-2:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(OC)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(OC){1|O<2>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.5730	0.000	1	119.5730	0.000	1	119.5730	0.000	1	118.1702	2.003	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:O-2:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]C[3]O)(C[3]C[3,5]HH)(C[5]C[5,5]HH)(H)	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(OSi)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,5]C[3]O)(C[3]C[3,5]HH)(C[5]C[5,5]HH)(H){1|C<4>,1|H<1>,2|O<2>}	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(OSi){1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	117.4865	2.517	2	117.4865	6.333	2	117.4865	6.333	2	118.1702	2.003	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:2:	4:	C[3,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:O-2:	C[3,5]-4:	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[3,5]C[3,5]C[3]O)(H)	C[3,5](C[3,5]C[3,5,6]C[3,6]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(OC)	H(C[3,5]C[3,5,6]C[3,5]C[3,6])	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[3,5]C[3,5]C[3]O)(H){2|C<4>,3|C<3>,7|H<1>}	C[3,5](C[3,5]C[3,5,6]C[3,6]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(OC){1|C<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5,6]C[3,5]C[3,6])	118.4955	0.312	2	118.4955	0.097	2	118.4955	0.097	2	118.1702	2.003	6	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	H(C[3,5]C[3,5]2C[3])	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	H(C[3,5]C[3,5]2C[3])	118.6500	0.000	1	118.6500	0.000	1	118.6500	0.000	1	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2)	H(C[3,5]C[3,5]2C[3])	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	H(C[3,5]C[3,5]2C[3])	118.8140	0.000	1	118.8140	0.000	1	118.8140	0.000	1	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:C[5]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H)	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)	H(C[3,5]C[3,5]2C[5])	C[3,5](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,6|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>}	H(C[3,5]C[3,5]2C[5])	115.5405	0.849	2	115.5405	0.721	2	115.5405	0.721	2	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.2060	0.000	1	118.2060	0.000	1	118.2060	0.000	1	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.3050	0.000	1	119.3050	0.000	1	118.9343	0.447	7	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.6160	0.000	1	118.6160	0.000	1	118.9343	0.447	7	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1710	0.000	1	119.1710	0.000	1	118.9343	0.447	7	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HN)(H){2|H<1>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN){1|N<2>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.0400	0.000	1	118.0400	0.000	1	118.9343	0.447	7	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]CC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]CC)(H){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|C<3>,1|C<4>,1|S<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.2380	0.000	1	119.2380	0.000	1	118.9343	0.447	7	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9360	0.000	1	119.9360	0.000	1	118.9343	0.447	7	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.2340	0.000	1	118.2340	0.000	1	118.9343	0.447	7	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:N-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.7380	0.000	1	119.7380	0.000	1	119.7380	0.000	1	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|C<3>,1|H<1>,1|S<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO){1|S<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.9040	0.000	1	118.9040	0.000	1	118.9040	0.000	1	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	121.2750	0.000	1	121.2750	0.000	1	121.2750	0.000	1	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:N-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(NOO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|H<1>,3|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(NOO){2|H<1>,4|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	118.9430	0.000	1	118.9430	0.000	1	118.9430	0.000	1	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H){2|H<1>,4|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO){2|H<1>,4|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	117.7210	0.000	1	117.7210	0.000	1	118.4665	1.112	2	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(CCH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H){1|S<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]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2120	0.000	1	119.2120	0.000	1	118.4665	1.112	2	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3,5]-4:	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO)	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO){2|H<1>,2|O<2>}	H(C[3,5]C[3,5]C[5,5]C[3])	117.6400	0.000	1	117.6400	0.000	1	117.6400	0.000	1	118.5644	1.879	19	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5,5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H){1|C<4>,1|O<1>,1|S<2>,6|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|O<1>,2|C<4>}	H(C[3,5]C[3,5]C[5,5]C[3])	118.1840	0.000	1	118.1840	0.000	1	118.1840	0.000	1	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	116.9285	0.238	2	116.9285	0.057	2	117.5385	0.719	6	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,2|C<3>,3|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	117.1145	0.148	2	117.1145	0.022	2	117.5385	0.719	6	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[6]C)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[6]C)(C[5]C[5]CH)(CCHH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[6]C)(C[5]C[5]CH)(CCHH){1|O<2>,2|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.5725	0.523	2	118.5725	0.273	2	117.5385	0.719	6	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3){2|C<3>,6|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	121.8555	1.619	2	121.8555	2.620	2	121.8555	2.620	2	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3){2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1520	0.000	1	119.1520	0.000	1	118.5350	0.761	2	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H){1|C<3>,1|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO){1|C<3>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	117.9180	0.000	1	117.9180	0.000	1	118.5350	0.761	2	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3)	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	H(C[3,5]C[3,5]C[5,5]C[3])	118.9415	0.141	2	118.9415	0.020	2	118.9415	0.020	2	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H){2|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<3>,1|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.4210	0.000	1	118.4210	0.000	1	119.0540	0.318	3	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,2|C<3>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO){1|N<3>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.3705	0.185	2	119.3705	0.034	2	119.0540	0.318	3	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1710	0.000	1	119.1710	0.000	1	119.2403	0.062	6	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1900	0.000	1	119.1900	0.000	1	119.2403	0.062	6	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.4875	0.006	2	119.2703	0.100	4	119.2403	0.062	6	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,3|C<3>,5|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2880	0.000	1	119.2703	0.100	4	119.2403	0.062	6	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,4|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8180	0.000	1	119.2703	0.100	4	119.2403	0.062	6	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H)	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H){2|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CCHH){2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.5245	2.126	2	119.5245	4.521	2	119.5245	4.521	2	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,3|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]HH)(CCCH){1|H<1>,1|O<2>,2|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.3005	0.005	2	118.3005	0.000	2	118.5620	0.180	4	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3,5]-4:	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|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]HH)(CCCH){1|C<4>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.8235	0.517	2	118.8235	0.267	2	118.5620	0.180	4	118.8564	1.642	28	119.6682	6.682	511	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:3:4:1:	4:3:4:3:	4:	C[3,6]-4:C[5,6a]-3:C[3,5]-4:H-1:	C[3,5]-4:C[6,6a]-3:C[3,5]-4:C[6]-3:	C[3,5]-4:	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H)	C[3,6](C[3,5]C[5,6a]C[3,5]H)(C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[6]O[6]N)	H(C[3,5]C[5,6a]C[3,5]C[3,6])	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[5,6a]C[5,6a]C[6a])(C[3,5]C[3,6]C[5]H)(H){1|N<2>,1|O<2>,3|H<1>,4|C<3>}	C[3,6](C[3,5]C[5,6a]C[3,5]H)(C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[6]O[6]N){1|C<4>,3|H<1>,4|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3,6])	119.3540	0.041	2	119.3540	0.002	2	119.3540	0.002	2	119.3540	0.002	2	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:2:1:	4:4:3:1:	4:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	H(C[3,5]C[3,5,6]C[3,6]O[5])	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,5]C[3,5,6]C[3,6]O[5])	119.0470	0.000	1	119.0470	0.000	1	120.1635	2.493	2	120.1635	2.493	2	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:2:1:	4:4:3:1:	4:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	H(C[3,5]C[3,5,6]C[3,6]O[5])	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3,5]C[3,5,6]C[3,6]O[5])	121.2800	0.000	1	121.2800	0.000	1	120.1635	2.493	2	120.1635	2.493	2	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:3:1:	4:4:2:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:O[6]-2:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]O[6]H)(C[5]O[5]O)(H){1|H<1>,2|C<4>}	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	120.0440	0.000	1	120.0440	0.000	1	120.0440	0.000	1	120.0440	0.000	1	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5,6]-4:C[3,6]-4:N[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6a]C[6])(N[5]C[5,6a]C)(H)	C[3,6](C[3,5,6]C[5,6a]C[3,5]C[6])(C[3,5]C[3,5,6]N[5]H)(C[6a]C[6a]2)(C[6]O[6]O)	H(C[3,5]C[3,5,6]C[3,6]N[5])	C[3,5](C[3,5,6]C[5,6a]C[3,6]C[6])(C[3,6]C[3,5,6]C[6a]C[6])(N[5]C[5,6a]C)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[3,5,6]C[5,6a]C[3,5]C[6])(C[3,5]C[3,5,6]N[5]H)(C[6a]C[6a]2)(C[6]O[6]O){1|C<4>,4|H<1>,5|C<3>}	H(C[3,5]C[3,5,6]C[3,6]N[5])	119.8080	0.396	2	119.8080	0.157	2	119.8080	0.157	2	119.5563	0.268	3	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3,5,6]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,5]-4:	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]O)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]O)(H){2|C<4>,3|C<3>,6|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<1>,2|C<3>,2|C<4>,7|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	119.0530	0.000	1	119.0530	0.000	1	119.0530	0.000	1	119.5563	0.268	3	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H)	C[3,6](C[3,5,6]C[3,5]C[5,6]O)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[3,6]C[5,6]O)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]O)(H){1|H<1>,1|O<2>,4|C<4>}	C[3,6](C[3,5,6]C[3,5]C[5,6]O)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	115.2240	0.000	1	115.2240	0.000	1	118.0420	6.069	3	118.0420	6.069	3	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H)	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]H)(H){1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	119.4510	0.477	2	119.4510	0.227	2	118.0420	6.069	3	118.0420	6.069	3	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,6]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H)	C[3,6](C[3,5]C[3,5]C[5]H)2(C[6]C[6]HH)(C[6]C[6]O)	H(C[3,5]C[3,5]C[3,6]C[5])	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C[3,6](C[3,5]C[3,5]C[5]H)2(C[6]C[6]HH)(C[6]C[6]O){1|O<1>,2|C<4>,6|H<1>}	H(C[3,5]C[3,5]C[3,6]C[5])	117.1540	0.000	1	117.1540	0.000	1	117.1540	0.000	1	117.1540	0.000	1	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3,6]-4:C[5,6]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-4:	C[3,5]-4:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H)	C[3,6](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6]C[6]HH)2	H(C[3,5]C[3,5]C[3,6]C[5,6])	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5,6]C[5,6]2)(H){5|C<4>,7|H<1>}	C[3,6](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6]C[6]HH)2{1|C<3>,2|C<4>,2|O<2>,4|H<1>}	H(C[3,5]C[3,5]C[3,6]C[5,6])	118.1630	0.000	1	118.1630	0.000	1	118.1630	0.000	1	118.1630	0.000	1	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:4:1:	4:3:4:3:	4:	C[3,6]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[6,6a]-3:C[3,5]-4:C[6]-3:	C[3,5]-4:	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H)	C[3,6](C[3,5]C[5,6a]C[3,5]H)(C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[6]O[6]N)	H(C[3,5]C[3,5]C[3,6]C[5])	C[3,5](C[3,6]C[6,6a]C[3,5]C[6])(C[3,5]C[5,6a]C[3,6]H)(C[5]C[5,6a]HH)(H){1|N<2>,1|O<2>,4|C<3>}	C[3,6](C[3,5]C[5,6a]C[3,5]H)(C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[5]H)(C[6]O[6]N){1|C<4>,3|H<1>,4|C<3>}	H(C[3,5]C[3,5]C[3,6]C[5])	118.7105	0.339	2	118.7105	0.115	2	118.7105	0.115	2	118.7105	0.115	2	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,5]-4:	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[3,5]C[3,5]C[3]O)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[3,5]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3,5]C[3,5,6]C[3,5]C[3,6])	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[3,5]C[3,5]C[3]O)(H){2|C<4>,3|C<3>,7|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[3,5]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<3>,3|C<4>,7|H<1>}	H(C[3,5]C[3,5,6]C[3,5]C[3,6])	118.4925	0.278	2	118.4925	0.077	2	118.4925	0.077	2	117.7410	1.733	3	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3,5,6]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6a]-3:C[6]-3:	C[3,5]-4:	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]HH)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]O[6]O)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,6]C[3,5,6]C[6a]C[6])(C[3,5,6]C[3,6]C[5]C[6])(C[5]C[5]HH)(H){1|O<1>,1|O<2>,3|C<3>,5|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6a]C[6a]2)(C[6]O[6]O){1|C<4>,3|C<3>,7|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	116.2380	0.000	1	116.2380	0.000	1	116.2380	0.000	1	117.7410	1.733	3	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:	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[5,6]C[5]C[6]O[6])(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H)	H(C[3,5]C[3,5,6]C[3,6]C[5,6])	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[5,6]C[5]C[6]O[6])(H){1|C<3>,5|C<4>,8|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5,6])	118.5350	0.000	1	118.5350	0.000	1	118.5350	0.000	1	118.5117	0.250	6	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:	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]CO)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]CO)(H){4|C<4>,6|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	118.4062	0.590	4	118.4062	0.348	4	118.5070	0.312	5	118.5117	0.250	6	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:	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]HO)(H)	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H)	H(C[3,5]C[3,5,6]C[3,6]C[5])	C[3,5](C[3,5,6]C[3,6]C[5]C[6])(C[3,6]C[3,5,6]C[6]H)(C[5]C[5]HO)(H){1|C<3>,4|C<4>,4|H<1>}	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	H(C[3,5]C[3,5,6]C[3,6]C[5])	118.9100	0.000	1	118.9100	0.000	1	118.5070	0.312	5	118.5117	0.250	6	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H)	C[3,6](C[3,5]C[3,5]C[5]H)2(C[6]C[6]HH)(C[6]C[6]O)	H(C[3,5]C[3,5]C[3,6]C[5])	C[3,5](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5]HH)(H){1|C<3>,2|H<1>,2|O<1>,3|C<4>}	C[3,6](C[3,5]C[3,5]C[5]H)2(C[6]C[6]HH)(C[6]C[6]O){1|O<1>,2|C<4>,6|H<1>}	H(C[3,5]C[3,5]C[3,6]C[5])	116.7910	0.000	1	116.7910	0.000	1	116.7910	0.000	1	116.7910	0.000	1	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,6]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C[6]-4:	C[3,5]-4:	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H)	C[3,6](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6]C[6]HH)2	H(C[3,5]C[3,5]C[3,6]C[5])	C[3,5](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]2)(C[5]C[5,6]HH)(H){4|C<4>,4|H<1>}	C[3,6](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6]C[6]HH)2{1|C<3>,2|C<4>,2|O<2>,4|H<1>}	H(C[3,5]C[3,5]C[3,6]C[5])	117.0040	0.000	1	117.0040	0.000	1	117.0040	0.000	1	117.0040	0.000	1	118.5654	1.686	26	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	3:4:3:1:	4:3:3:1:	4:	C[5,6a]-3:C[3]-4:N[3,5]-3:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3,5]C[6a]H)(N[3,5]C[3]S[5])(H)	C[3](C[3,5]C[5,6a]N[3,5]H)(N[3,5]C[3,5]S[5])(C[6a]C[6a]2)(H)	H(C[3,5]C[5,6a]N[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3,5]C[6a]H)(N[3,5]C[3]S[5])(H){1|H<1>,2|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]N[3,5]H)(N[3,5]C[3,5]S[5])(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	H(C[3,5]C[5,6a]N[3,5]C[3])	117.9220	0.000	1	117.9220	0.000	1	117.9220	0.000	1	117.9220	0.000	1	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	3:4:4:1:	4:3:3:1:	4:	N[3,5]-3:C[3]-4:C[5]-4:H-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[3,5]-4:	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H)	H(C[3,5]N[3,5]C[3]C[5])	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,2|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,5]N[3,5]C[3]C[5])	118.0565	0.008	2	118.0565	0.000	2	118.0565	0.000	2	118.0565	0.000	2	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5,6]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,4|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	120.6130	0.000	1	120.6130	0.000	1	120.6130	0.000	1	120.6130	0.000	1	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	N[5,5]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](N[5,5]C[5,5]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H)	H(C[3,5]C[3,5]N[5,5]C[3])	C[3,5](N[5,5]C[5,5]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|O<1>}	H(C[3,5]C[3,5]N[5,5]C[3])	119.2850	0.000	1	119.2850	0.000	1	119.2850	0.000	1	119.2850	0.000	1	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	3:4:4:1:	4:4:3:2:	4:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(H){2|H<1>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN){1|H<1>,3|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	120.7770	0.000	1	120.7770	0.000	1	120.7770	0.000	1	120.7770	0.000	1	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[5,6a]-3:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(H){1|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	121.1200	0.000	1	121.1200	0.000	1	121.1200	0.000	1	121.1200	0.000	1	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]SiH)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<2>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H){1|O<2>,3|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	120.0340	0.000	1	120.0340	0.000	1	118.5793	1.910	3	118.5793	1.910	3	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<1>,2|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	118.4200	0.000	1	117.8520	0.645	2	118.5793	1.910	3	118.5793	1.910	3	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<2>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<2>,3|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	117.2840	0.000	1	117.8520	0.645	2	118.5793	1.910	3	118.5793	1.910	3	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:N[3,5]-3:C[5]-3:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[6a]N[5])(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	H(C[3,5]N[3,5]C[3]C[5])	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[6a]N[5])(H){2|C<4>,4|C<3>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	H(C[3,5]N[3,5]C[3]C[5])	120.7470	0.829	4	120.7470	0.687	4	120.7470	0.687	4	120.7470	0.687	4	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:3:4:1:	4:3:3:1:	4:	C[3]-4:N[3,5]-3:C[5]-4:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	H(C[3,5]N[3,5]C[3]C[5])	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(H){1|H<1>,4|C<3>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	H(C[3,5]N[3,5]C[3]C[5])	118.6540	0.000	1	118.6540	0.000	1	119.0575	0.326	2	119.0575	0.326	2	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:3:4:1:	4:3:3:1:	4:	C[3]-4:N[3,5]-3:C[5]-4:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]O[5]HO)(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	H(C[3,5]N[3,5]C[3]C[5])	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]O[5]HO)(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	H(C[3,5]N[3,5]C[3]C[5])	119.4610	0.000	1	119.4610	0.000	1	119.0575	0.326	2	119.0575	0.326	2	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3,5]-4:C[5,6a]-3:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H)	H(C[3,5]C[5,6a]C[3,5]C[3])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(H){3|H<1>,4|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H){2|H<1>,4|C<3>}	H(C[3,5]C[5,6a]C[3,5]C[3])	119.9190	0.000	1	119.9190	0.000	1	119.9190	0.000	1	119.9190	0.000	1	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	H(C[3,5]C[3,5]C[3]O[5])	118.9395	1.033	2	119.1837	0.712	3	119.0475	0.549	4	119.0475	0.549	4	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|N<3>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|C<4>,1|H<1>,1|N<3>}	H(C[3,5]C[3,5]C[3]O[5])	119.6720	0.000	1	119.1837	0.712	3	119.0475	0.549	4	119.0475	0.549	4	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	H(C[3,5]C[3,5]C[3]O[5])	118.6390	0.000	1	118.6390	0.000	1	119.0475	0.549	4	119.0475	0.549	4	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:2:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H){1|C<4>,1|H<1>,1|O<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<4>,1|O<1>}	H(C[3,5]C[3,5]C[3]O[5])	121.7920	0.000	1	119.8425	7.601	2	119.8425	7.601	2	119.8425	7.601	2	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:2:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H){2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[3,5]C[3,5]C[3]O[5])	117.8930	0.000	1	119.8425	7.601	2	119.8425	7.601	2	119.8425	7.601	2	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:2:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[5,6a])(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]C[6a]C)(O[5]C[5,6a])(H){4|C<3>}	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	H(C[3,5]C[3,5]C[3]O[5])	118.5500	0.000	1	118.5500	0.000	1	118.5500	0.000	1	119.1647	2.729	3	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:2:1:	4:4:3:3:	4:	C[3]-4:C[3,5]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H){2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){3|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]O[5])	121.0360	0.000	1	119.4720	4.892	2	119.4720	4.892	2	119.1647	2.729	3	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:2:1:	4:4:3:3:	4:	C[3]-4:C[3,5]-4:O[5]-2:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	H(C[3,5]C[3,5]C[3]O[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(O[5]C[5])(H){2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]O[5])	117.9080	0.000	1	119.4720	4.892	2	119.4720	4.892	2	119.1647	2.729	3	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:3:3:1:	4:	C[5,5]-4:C[3]-4:N[3,5]-3:H-1:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[3x5]N[5]H)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,5]C[3])(H)	C[3](C[3,5]C[5,5]N[3,5]H)(N[3,5]C[3,5]C[5,5])(C[6a]C[6a]2)(H)	H(C[3,5]C[5,5]N[3,5]C[3])	C[3,5](C[5,5]C[3x5]N[5]H)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,5]C[3])(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	C[3](C[3,5]C[5,5]N[3,5]H)(N[3,5]C[3,5]C[5,5])(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,2|N<3>,4|H<1>}	H(C[3,5]C[5,5]N[3,5]C[3])	117.8970	0.000	1	117.8970	0.000	1	117.8970	0.000	1	117.8970	0.000	1	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	H(C[3,5]C[3,5,5]C[3]C[5])	C[3,5](C[3,5,5]C[5,5,6]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5,6]O)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|N<3>,1|O<1>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5,5]C[3]C[5])	118.9310	0.000	1	118.9310	0.000	1	118.9310	0.000	1	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,2|C<4>,3|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	120.3870	0.000	1	120.3870	0.000	1	119.4721	0.608	21	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H){4|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|O<1>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9580	0.000	1	119.9580	0.000	1	119.4721	0.608	21	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.2580	0.000	1	119.2580	0.000	1	119.4721	0.608	21	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	120.2510	0.000	1	120.2510	0.000	1	119.4721	0.608	21	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|N<3>,2|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.4430	0.400	2	120.4473	0.080	3	119.4721	0.608	21	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.4560	0.000	1	120.4473	0.080	3	119.4721	0.608	21	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.9132	0.224	9	118.9132	0.050	9	119.4721	0.608	21	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.9417	0.171	3	119.0535	0.070	4	119.4721	0.608	21	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.3890	0.000	1	119.0535	0.070	4	119.4721	0.608	21	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H)	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[5,6]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,2|H<1>,3|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	121.2860	0.000	1	121.2860	0.000	1	119.4721	0.608	21	119.4475	0.592	22	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H){1|C<3>,1|H<1>,1|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9340	0.000	1	119.9340	0.000	1	118.5848	6.871	6	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.9850	0.000	1	119.9850	0.000	1	118.5848	6.871	6	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H){1|C<3>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|H<1>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	114.3910	0.000	1	114.3910	0.000	1	118.5848	6.871	6	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|S<4>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|C<4>,1|O<1>,1|S<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.9630	0.000	1	119.9630	0.000	1	118.5848	6.871	6	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H){1|C<4>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<4>,1|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	116.2640	0.000	1	116.2640	0.000	1	118.5848	6.871	6	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.9720	0.000	1	120.9720	0.000	1	118.5848	6.871	6	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]C[6a]H)(C[5]C[5,6]C)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.7340	0.000	1	118.7340	0.000	1	119.0850	0.246	2	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[5]N[5]O)(H){2|H<1>,5|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.4360	0.000	1	119.4360	0.000	1	119.0850	0.246	2	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(N[5]C[3,5]C)(H)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H)	H(C[3,5]C[3,5]C[3]N[5])	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(N[5]C[3,5]C)(H){1|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3,5]C[3,5]C[3]N[5])	119.7850	0.792	2	119.7850	0.627	2	119.5288	0.805	4	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]N[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(H){2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|H<1>,2|C<3>}	H(C[3,5]C[3,5]C[3]N[5])	120.1460	0.000	1	120.1460	0.000	1	119.5288	0.805	4	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]S)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]N[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]S)(H){1|C<4>,1|H<1>,1|O<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|C<4>,1|O<1>,1|S<4>}	H(C[3,5]C[3,5]C[3]N[5])	118.3990	0.000	1	118.3990	0.000	1	119.5288	0.805	4	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]O)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.8210	0.371	2	119.8210	0.137	2	120.4835	0.299	8	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.0020	0.000	1	120.3090	0.188	2	120.4835	0.299	8	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.6160	0.000	1	120.3090	0.188	2	120.4835	0.299	8	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(H){2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.9020	0.205	4	120.9020	0.042	4	120.4835	0.299	8	119.5831	2.741	20	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:2:	4:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3]C)(C[3]C[3,5]CC)(N[5]C[5,6a]C)(H)	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN)	H(C[3,5]C[3,5]C[3]N[5])	C[3,5](C[3,5]C[5,6a]C[3]C)(C[3]C[3,5]CC)(N[5]C[5,6a]C)(H){2|C<3>}	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN){3|C<3>}	H(C[3,5]C[3,5]C[3]N[5])	119.1030	0.000	1	119.1030	0.000	1	119.1030	0.000	1	119.1030	0.000	1	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){3|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.2690	0.000	1	118.2690	0.000	1	118.2690	0.000	1	118.2690	0.000	1	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:3:4:	4:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-4:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CH3)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CH3){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.5700	0.415	4	119.5700	0.172	4	119.5700	0.172	4	119.5700	0.172	4	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H)	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]CH)(C[5]C[5,6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.4345	0.323	2	120.4345	0.104	2	120.4345	0.104	2	120.1513	0.293	3	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6a]C[3]H)(C[3]C[3,5]SiH)(C[5]C[5,6a]O)(H){2|C<3>}	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<1>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	119.5850	0.000	1	119.5850	0.000	1	119.5850	0.000	1	120.1513	0.293	3	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3]-4:C[5]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C-4:C-3:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH)	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]CC)(C[5]C[5]O)(H){2|C<4>,3|H<1>}	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	118.8930	0.000	1	118.8930	0.000	1	118.8930	0.000	1	118.8930	0.000	1	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|C<3>,2|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|C<3>,1|O<1>,2|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.9840	0.000	1	119.5280	0.416	2	119.5280	0.416	2	119.5280	0.416	2	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]CC)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|O<1>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.0720	0.000	1	119.5280	0.416	2	119.5280	0.416	2	119.5280	0.416	2	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CC)(H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	H(C[3,5]C[3,5,5]C[3]C[5])	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|C<3>,1|H<1>,1|O<2>,4|C<4>}	H(C[3,5]C[3,5,5]C[3]C[5])	117.1870	0.000	1	117.1870	0.000	1	118.0325	1.430	2	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	H(C[3,5]C[3,5,5]C[3]C[5])	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(H){1|N<3>,3|C<4>,3|H<1>}	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|N<3>,3|H<1>,4|C<4>}	H(C[3,5]C[3,5,5]C[3]C[5])	118.8780	0.000	1	118.8780	0.000	1	118.0325	1.430	2	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H)	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	120.6200	0.000	1	120.6200	0.000	1	119.2269	0.316	19	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,3|C<4>,3|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	118.7692	0.107	5	119.0962	0.173	17	119.2269	0.316	19	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|C<3>,2|C<4>,4|H<1>}	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,3|C<4>,4|H<1>}	H(C[3,5]C[3,5,6]C[3]C[5])	120.3720	0.000	1	119.0962	0.173	17	119.2269	0.316	19	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|O<1>,2|H<1>,4|C<4>}	H(C[3,5]C[3,5,6]C[3]C[5])	118.9525	0.361	2	119.0962	0.173	17	119.2269	0.316	19	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|O<2>,3|H<1>,4|C<4>}	H(C[3,5]C[3,5,6]C[3]C[5])	119.1680	0.206	9	119.0962	0.173	17	119.2269	0.316	19	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	H(C[3,5]C[3,5,6]C[3]C[5])	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5,6]C[3]C[5])	120.0560	0.000	1	120.0560	0.000	1	119.2269	0.316	19	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5,6]-4:C[5,5]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H)	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2	H(C[3,5]C[3,5,6]C[5,5]C[3])	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5,6]C[5,5]C[3])	117.6190	0.000	1	117.6190	0.000	1	117.6190	0.000	1	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5,5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H){1|C<4>,1|O<1>,1|S<2>,6|H<1>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2{1|C<3>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[5,5]C[3])	118.8290	0.000	1	118.8290	0.000	1	118.8290	0.000	1	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HH)(H){1|H<1>,1|N<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2{1|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1420	0.103	2	119.1420	0.011	2	119.1167	0.007	3	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:F-1:F-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]O[5]C)(C[3]C[3,5]FF)(C[5]C[5]HO)(H){1|H<1>,1|N<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]C)(F)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	119.0660	0.000	1	119.0660	0.000	1	119.1167	0.007	3	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{2|C<3>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.4640	0.000	1	118.4640	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H){1|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,3|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	119.2440	0.000	1	119.2440	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8410	0.000	1	118.8410	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HN)(H){2|H<1>,2|O<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|N<2>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.0410	0.000	1	118.0410	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]CC)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]CC)(H){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2490	0.000	1	119.2490	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|C<3>,1|H<1>,1|S<4>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8780	0.000	1	118.9756	0.242	7	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|C<4>,1|N<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|N<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.6935	0.124	2	118.9756	0.242	7	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|S<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|S<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2850	0.054	2	118.9756	0.242	7	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.9970	1.035	2	118.9756	0.242	7	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]O[5]HH)(H){1|O<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.6930	0.000	1	119.6930	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.6730	0.000	1	118.6730	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|N<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	131.8610	0.000	1	131.8610	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H){4|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	130.7960	0.000	1	130.7960	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,2|H<1>,2|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	118.5345	0.354	2	118.8683	0.195	4	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|N<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2870	0.000	1	118.8683	0.195	4	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|O<1>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	119.1170	0.000	1	118.8683	0.195	4	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,1|O<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1080	0.000	1	119.1230	0.000	2	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1380	0.000	1	119.1230	0.000	2	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|H<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.4920	0.000	1	119.4920	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.7540	0.000	1	119.3385	0.345	2	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|H<1>,3|C<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{1|C<3>,1|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.9230	0.000	1	119.3385	0.345	2	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.6880	0.282	5	118.6880	0.079	5	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	116.0655	2.774	2	116.0655	7.695	2	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]S[5]C)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]S[5]C)(H)2{1|C<4>,1|O<1>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.0000	0.000	1	118.0000	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	121.8030	1.645	2	121.8030	2.705	2	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]C[3]O)(C[3]C[3,5]HH)(C[5]C[5,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]O)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,5]C[3]O)(C[3]C[3,5]HH)(C[5]C[5,5]HH)(H){1|C<4>,1|H<1>,2|O<2>}	C[3](C[3,5]C[3,5]C[5,5]O)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|O<2>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.1410	1.621	2	118.1410	2.627	2	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.0080	0.000	1	117.8135	0.076	2	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<3>,2|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	117.6190	0.000	1	117.8135	0.076	2	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,1|O<2>,2|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.6650	0.000	1	119.6650	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|N<2>,1|S<4>,2|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.1700	0.000	1	119.1670	0.783	3	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|O<1>,1|S<4>,2|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.4980	0.000	1	119.1670	0.783	3	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8330	0.000	1	119.1670	0.783	3	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.3010	0.000	1	119.3010	0.000	1	119.4348	8.266	44	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[3,5]C[3,5]C[5,5]C[3])	118.9430	0.148	2	118.9430	0.022	2	118.3392	0.501	4	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	H(C[3,5]C[3,5]C[5,5]C[3])	117.7355	0.148	2	117.7355	0.022	2	118.3392	0.501	4	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5,6]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.5700	0.000	1	118.5700	0.000	1	118.5700	0.000	1	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Br-1:Br-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5,6]C[3]H)(C[5]C[5,5,6]HH)(C[3]C[3,5]Br2)(H)	C[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]H)(Br)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,5,6]C[3]H)(C[5]C[5,5,6]HH)(C[3]C[3,5]Br2)(H){2|C<4>,2|H<1>}	C[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]H)(Br)2{2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8560	0.000	1	118.8560	0.000	1	118.8560	0.000	1	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H){2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.4420	0.000	1	118.4420	0.000	1	119.0859	0.149	7	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H){1|C<4>,1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1520	0.000	1	118.9205	0.107	2	119.0859	0.149	7	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H){3|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|N<2>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	118.6890	0.000	1	118.9205	0.107	2	119.0859	0.149	7	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,2|C<3>,2|O<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	119.3885	0.233	2	119.3885	0.054	2	119.0859	0.149	7	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|O<2>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.3560	0.000	1	119.3560	0.000	1	119.0859	0.149	7	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5a]C[3]C)(C[5]N[5,5a]HH)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[5,5a]C[3,5]C)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,5a]C[3]C)(C[5]N[5,5a]HH)(C[3]C[3,5]HH)(H){2|C<3>}	C[3](C[3,5]C[5,5a]C[3,5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|N<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1850	0.000	1	119.1850	0.000	1	119.0859	0.149	7	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Br-1:Br-1:	C[3,5]-4:	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]Br2)(H)	C[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]H)(Br)2	H(C[3,5]C[5,5,6]C[3,5]C[3])	C[3,5](C[5,5,6]C[5,5,6]2H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]Br2)(H){1|C<3>,2|C<4>,4|H<1>}	C[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]H)(Br)2{2|C<4>,3|H<1>}	H(C[3,5]C[5,5,6]C[3,5]C[3])	118.6110	0.000	1	118.6110	0.000	1	118.6110	0.000	1	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	H(C[3,5]C[3,5]C[5,5]C[3])	118.9230	0.000	1	118.9230	0.000	1	117.9554	0.587	7	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<4>,2|H<1>,2|O<2>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2{1|C<4>,2|H<1>,2|O<2>}	H(C[3,5]C[3,5]C[5,5]C[3])	117.6420	0.000	1	117.6420	0.000	1	117.9554	0.587	7	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,3|H<1>,4|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[5,5]C[3])	117.8246	0.775	5	117.8246	0.601	5	117.9554	0.587	7	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.4450	0.071	2	118.4450	0.005	2	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.4710	0.000	1	118.4820	0.000	2	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.4930	0.000	1	118.4820	0.000	2	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	119.7740	0.000	1	119.7740	0.000	1	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,1|O<2>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	117.9520	0.000	1	118.2907	0.142	3	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.6960	0.000	1	118.2907	0.142	3	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.2240	0.000	1	118.2907	0.142	3	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.0820	0.246	2	118.0093	0.046	3	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<1>,4|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	117.8640	0.000	1	118.0093	0.046	3	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.4740	0.000	1	118.7430	0.496	7	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<2>,5|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.8814	0.810	5	118.7430	0.496	7	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,2|O<2>,4|C<4>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.3200	0.000	1	118.7430	0.496	7	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.1440	0.000	1	118.3980	0.032	5	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.4515	0.213	2	118.3980	0.032	5	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.5120	0.000	1	118.3980	0.032	5	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|O<1>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.4310	0.000	1	118.3980	0.032	5	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.2685	0.032	2	118.2685	0.001	2	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,6|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[5,6]C[3])	118.8530	0.559	2	118.8530	0.312	2	118.5171	0.273	27	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	N[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:N[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](N[3,5]B[5]C[3]C)(C[3]N[3,5]HH)(C[5]O[5]HH)(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]B[5]C)(H)2	H(C[3,5]N[3,5]C[3]C[5])	C[3,5](N[3,5]B[5]C[3]C)(C[3]N[3,5]HH)(C[5]O[5]HH)(H){2|C<2>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]B[5]C)(H)2{1|O<2>,2|C<2>,2|H<1>}	H(C[3,5]N[3,5]C[3]C[5])	119.1530	0.000	1	119.1530	0.000	1	118.6965	0.417	2	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	N[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:N[3,5]-4:H-1:H-1:	C[3,5]-4:	C[3,5](N[3,5]C[3]C[5]C)(C[3]N[3,5]HH)(C[5]C[5]HH)(H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]C)(H)2	H(C[3,5]N[3,5]C[3]C[5])	C[3,5](N[3,5]C[3]C[5]C)(C[3]N[3,5]HH)(C[5]C[5]HH)(H){1|O<2>,3|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]C)(H)2{1|C<4>,4|H<1>}	H(C[3,5]N[3,5]C[3]C[5])	118.2400	0.000	1	118.2400	0.000	1	118.6965	0.417	2	118.9695	3.406	120	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H)	H(C[3,5]C[3,5]2C[3])	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H){2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3,5]C[3,5]2C[3])	118.2955	0.074	2	118.2955	0.006	2	118.2955	0.006	2	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){4|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H){1|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	117.8830	0.000	1	117.8830	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|C<4>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	118.7540	0.000	1	118.7540	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|N<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2030	0.000	1	119.2030	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.5510	0.000	1	119.5510	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|O<1>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.3630	0.000	1	118.3630	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H){1|C<4>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.7200	0.000	1	118.7200	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H){1|F<1>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<4>}	H(C[3,5]C[3,5]C[3]C[5])	118.8090	0.000	1	118.8090	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H){1|C<3>,1|N<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<4>}	H(C[3,5]C[3,5]C[3]C[5])	119.8200	0.000	1	119.8200	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H){1|C<3>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	119.5370	0.000	1	119.5370	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8890	0.000	2	118.8890	0.000	2	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.5810	0.000	1	119.5810	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	116.7960	0.000	1	116.6005	0.076	2	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|H<1>,1|O<1>,3|C<3>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	116.4050	0.000	1	116.6005	0.076	2	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H){1|N<3>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8260	0.000	1	118.8260	0.000	1	118.6684	0.962	15	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:N-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H){1|C<3>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H){1|C<3>,1|S<2>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	117.8980	0.000	1	117.8980	0.000	1	117.8980	0.000	1	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]O[5]H)(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]O[5]H)(C[3]C[3,5]CH)(H){1|C<4>,3|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	120.0420	0.000	1	120.0420	0.000	1	119.2905	1.130	2	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H){1|H<1>,3|C<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.5390	0.000	1	118.5390	0.000	1	119.2905	1.130	2	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1485	0.005	2	119.1485	0.000	2	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2807	0.327	4	119.2807	0.107	4	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H){2|H<1>,4|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,6|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	117.5150	0.000	1	117.5150	0.000	1	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(H){1|O<1>,4|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.7443	0.043	3	119.7443	0.002	3	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,6|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2350	0.000	1	119.1697	0.028	3	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H){3|C<3>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<2>,3|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1370	0.225	2	119.1697	0.028	3	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H){1|C<4>,1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2410	0.000	1	119.1808	0.142	4	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,6|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.2185	0.634	2	119.1808	0.142	4	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H){1|O<1>,1|O<2>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.0450	0.000	1	119.1808	0.142	4	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	120.3568	0.144	4	120.3568	0.021	4	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.9095	0.025	2	119.9095	0.001	2	119.4629	0.428	23	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:N[3,5]-4:C[5]-4:H-1:	C[3,5]-4:N[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3]N[3,5]C[5]H)(N[3,5]C[3]C[5]C)(C[5]C[5]CC)(H)	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)	H(C[3,5]N[3,5]C[3]C[5])	C[3,5](C[3]N[3,5]C[5]H)(N[3,5]C[3]C[5]C)(C[5]C[5]CC)(H){2|C<4>,2|H<1>,2|N<3>}	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>}	H(C[3,5]N[3,5]C[3]C[5])	118.4960	0.000	1	118.4960	0.000	1	118.6433	0.023	3	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:N[3,5]-4:C[5]-4:H-1:	C[3,5]-4:N[3,5]-4:C[5]-3:H-1:	C[3,5]-4:	C[3,5](C[3]N[3,5]C[5]H)(N[3,5]C[3]C[5]H)(C[5]C[5]CC)(H)	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)	H(C[3,5]N[3,5]C[3]C[5])	C[3,5](C[3]N[3,5]C[5]H)(N[3,5]C[3]C[5]H)(C[5]C[5]CC)(H){2|C<4>,2|H<1>,2|N<3>}	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>}	H(C[3,5]N[3,5]C[3]C[5])	118.7170	0.116	2	118.7170	0.013	2	118.6433	0.023	3	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[5,6]C[3])	119.9080	0.000	1	119.9080	0.000	1	119.9080	0.000	1	119.0762	0.738	47	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[3,5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]C)(H)	C[3](C[3,5]C[3,5]O[5]C)(C[3,5]C[3,5]2H)(C[6a]C[6a]2)(COO)	H(C[3,5]C[3,5]2C[3])	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]C)(H){1|C<4>,4|C<3>}	C[3](C[3,5]C[3,5]O[5]C)(C[3,5]C[3,5]2H)(C[6a]C[6a]2)(COO){2|C<3>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5]2C[3])	120.2240	0.181	2	120.2240	0.033	2	120.2240	0.033	2	118.1518	3.441	12	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){4|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(COO)2{1|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	115.0475	0.595	2	115.0475	0.354	2	116.1627	3.908	3	118.1518	3.441	12	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|N<3>,2|C<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.3930	0.000	1	118.3930	0.000	1	116.1627	3.908	3	118.1518	3.441	12	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H){2|C<3>,4|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,6|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	116.9645	1.483	2	116.9645	2.199	2	118.4123	1.512	7	118.1518	3.441	12	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(H){2|H<1>,5|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO){1|N<3>,4|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8170	0.550	2	118.8170	0.303	2	118.4123	1.512	7	118.1518	3.441	12	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]C[5]H)(C[5]N[5]CH)(H){2|H<1>,3|C<3>}	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO){1|N<3>,4|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.1135	0.774	2	119.1135	0.600	2	118.4123	1.512	7	118.1518	3.441	12	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C[3,5]-4:	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3]C[3,5]C[6a]C)(C[3,5]C[3]O[5]H)(C[5]C[5]HH)(H){2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	119.0960	0.000	1	119.0960	0.000	1	118.4123	1.512	7	118.1518	3.441	12	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H)	H(C[3,5]C[3,5]2C[3])	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H){2|C<4>,2|H<1>,3|C<3>}	H(C[3,5]C[3,5]2C[3])	118.6940	0.000	1	118.6940	0.000	1	118.6940	0.000	1	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.1980	0.000	1	118.1980	0.000	1	118.6805	0.130	13	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H){1|N<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.5480	0.000	1	118.5480	0.000	1	118.6805	0.130	13	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H){1|O<1>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.7560	0.000	1	118.7560	0.000	1	118.6805	0.130	13	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CH3)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	118.6960	0.417	8	118.6960	0.174	8	118.6805	0.130	13	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.8690	0.000	1	118.8690	0.000	1	118.6805	0.130	13	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(H){2|C<3>,2|H<1>}	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H){2|C<3>,2|O<2>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.9070	0.000	1	118.9070	0.000	1	118.6805	0.130	13	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	116.9750	0.197	2	117.0348	0.026	4	117.0348	0.026	4	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,2|C<3>,3|O<2>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,4|C<4>}	H(C[3,5]C[3,5]C[3]C[5])	117.0945	0.158	2	117.0348	0.026	4	117.0348	0.026	4	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(H){4|C<3>}	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<2>,3|C<3>}	H(C[3,5]C[3,5]C[3]C[5])	117.0280	0.000	1	117.0280	0.000	1	117.0280	0.000	1	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H)	H(C[3,5]C[3,5]C[5,5]C[3])	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[3,5]C[3,5]C[5,5]C[3])	119.1590	0.000	1	119.1590	0.000	1	119.1590	0.000	1	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	P[3,5]-4:C[5]-4:C[3]-4:H-1:	P[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:	C[3,5](P[3,5]C[5,6a]C[3]Au)(C[5]C[5,6a]CC)(C[3]P[3,5]CH)(H)	C[3](P[3,5]C[5,6a]C[3,5]Au)(C[3,5]P[3,5]C[5]H)(CC3)(H)	H(C[3,5]P[3,5]C[3]C[5])	C[3,5](P[3,5]C[5,6a]C[3]Au)(C[5]C[5,6a]CC)(C[3]P[3,5]CH)(H){2|C<3>}	C[3](P[3,5]C[5,6a]C[3,5]Au)(C[3,5]P[3,5]C[5]H)(CC3)(H){2|C<3>,2|C<4>}	H(C[3,5]P[3,5]C[3]C[5])	117.2050	0.000	1	117.2050	0.000	1	117.2050	0.000	1	118.2415	0.678	21	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C-3:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[6]C)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6]C[6]2O)(COO)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[6]C)(C[5]C[5]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6]C[6]2O)(COO){5|C<4>,6|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	118.6130	0.553	2	118.6130	0.306	2	118.6130	0.306	2	118.6130	0.306	2	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]N[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2{1|N<3>,4|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	117.5460	0.000	1	117.5460	0.000	1	117.3148	2.596	8	117.1366	2.187	10	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]O[5]CH)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CC)(C[5]O[5]CH)(H){1|O<1>}	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	119.1340	0.000	1	119.1340	0.000	1	117.3148	2.596	8	117.1366	2.187	10	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|N<3>,3|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2{1|C<4>,1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	114.3720	0.000	1	114.3720	0.000	1	117.3148	2.596	8	117.1366	2.187	10	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HN)(H){4|H<1>}	C[3](C[3,5]C[3,5]C[5]H)2(CH3)2{1|C<4>,1|N<3>,3|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	116.2890	0.000	1	116.2890	0.000	1	117.3148	2.596	8	117.1366	2.187	10	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H)	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3)	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]H)2(CCHH)(CH3){1|C<4>,2|H<1>,2|O<2>}	H(C[3,5]C[3,5]C[3]C[5])	118.5575	0.166	2	118.5575	0.028	2	117.3148	2.596	8	117.1366	2.187	10	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]P)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]P)(CH3)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]P)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]P)(CH3)2{1|C<4>,1|O<1>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	117.9840	0.000	1	117.9840	0.000	1	117.3148	2.596	8	117.1366	2.187	10	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]CC)(C[5]C[5]HH)(H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(CH3)2	H(C[3,5]C[3,5]C[3]C[5])	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]CC)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(CH3)2{1|C<4>,1|O<1>,2|H<1>}	H(C[3,5]C[3,5]C[3]C[5])	116.0780	0.000	1	116.0780	0.000	1	117.3148	2.596	8	117.1366	2.187	10	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|C<3>,1|O<1>,2|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	116.7720	0.000	1	116.4240	0.242	2	116.4240	0.242	2	117.1366	2.187	10	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,5]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3,5]-4:C[3,5]-4:C-4:C-4:	C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2	H(C[3,5]C[3,5]C[5,6]C[3])	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(H){1|O<1>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(CH3)2{1|O<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,6]C[3])	116.0760	0.000	1	116.4240	0.242	2	116.4240	0.242	2	117.1366	2.187	10	118.9755	2.400	293	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,3x6]	H	4:3:4:1:	4:3:4:4:	4:	C[3,3x6]-4:N[3,6]-3:C[6,6]-4:H-1:	C[3,6,6]-4:N[3,6]-3:C[4,6,6]-4:C[6]-4:	C[3,6,6]-4:	C[3,6,6](C[3,3x6]C[4,6,6]N[3,6]C[6])(N[3,6]C[3,3x6]C[6])(C[6,6]C[4,6,6]HH)(H)	C[3,3x6](C[3,6,6]C[6,6]N[3,6]H)(N[3,6]C[3,6,6]C[6])(C[4,6,6]C[4,6]2H)(C[6]C[6]HH)	H(C[3,6,6]C[3,3x6]C[6,6]N[3,6])	C[3,6,6](C[3,3x6]C[4,6,6]N[3,6]C[6])(N[3,6]C[3,3x6]C[6])(C[6,6]C[4,6,6]HH)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[3,3x6](C[3,6,6]C[6,6]N[3,6]H)(N[3,6]C[3,6,6]C[6])(C[4,6,6]C[4,6]2H)(C[6]C[6]HH){1|O<1>,1|O<2>,3|C<4>,6|H<1>}	H(C[3,6,6]C[3,3x6]C[6,6]N[3,6])	116.3830	0.000	1	116.3830	0.000	1	116.3830	0.000	1	116.3830	0.000	1	117.2460	0.559	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,3x6]	H	4:4:2:1:	4:4:3:2:	4:	C[3,3x6]-4:C[3x6]-4:O[3]-2:H-1:	C[5,4x6]-4:C[3,6,6]-4:C[6]-3:O[3]-2:	C[3,6,6]-4:	C[3,6,6](C[3,3x6]C[5,4x6]C[6]O[3])(C[3x6]C[6,6]2H)(O[3]C[3,3x6])(H)	C[3,3x6](C[5,4x6]C[5,6,6]2O[6])(C[3,6,6]C[3x6]O[3]H)(C[6]C[6,6a]O)(O[3]C[3,6,6])	H(C[3,6,6]C[3,3x6]C[3x6]O[3])	C[3,6,6](C[3,3x6]C[5,4x6]C[6]O[3])(C[3x6]C[6,6]2H)(O[3]C[3,3x6])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>,2|O<1>}	C[3,3x6](C[5,4x6]C[5,6,6]2O[6])(C[3,6,6]C[3x6]O[3]H)(C[6]C[6,6a]O)(O[3]C[3,6,6]){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	H(C[3,6,6]C[3,3x6]C[3x6]O[3])	117.6775	0.019	2	117.6775	0.000	2	117.6775	0.000	2	117.6775	0.000	2	117.2460	0.559	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:H-1:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[3,6,6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]Si)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[6,6]C[6,6]H)(H)	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]Si)(C[5,5,6,6]C[5,5,6,6]C[5,6]H)(C[3,6,6]C[3,5,6,6]C[6,6]H)(H)	H(C[3,6,6]C[3,5,6,6]2C[6,6])	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]Si)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[6,6]C[6,6]H)(H){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]Si)(C[5,5,6,6]C[5,5,6,6]C[5,6]H)(C[3,6,6]C[3,5,6,6]C[6,6]H)(H){2|Si<4>,2|C<3>,2|H<1>}	H(C[3,6,6]C[3,5,6,6]2C[6,6])	115.6500	0.000	1	115.6500	0.000	1	115.6500	0.000	1	115.6500	0.000	1	114.8522	2.127	5	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:H-1:	C[3,5,6,6]-4:C[5,5,6,6]-4:C[3,6,6]-4:Si-4:	C[3,6,6]-4:	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]Si)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[6,6]C[6,6]H)(H)	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,6]Si)(C[3,6,6]C[3,5,6,6]C[6,6]H)(SiC3)	H(C[3,6,6]C[3,5,6,6]2C[6,6])	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]Si)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(C[6,6]C[6,6]H)(H){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[3,5,6,6](C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(C[5,5,6,6]C[5,5,6,6]C[5,6]Si)(C[3,6,6]C[3,5,6,6]C[6,6]H)(SiC3){3|C<3>,3|H<1>}	H(C[3,6,6]C[3,5,6,6]2C[6,6])	115.6500	0.000	1	115.6500	0.000	1	115.6500	0.000	1	115.6500	0.000	1	114.8522	2.127	5	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6,6]-4:C[3,5]-4:C[3x6]-4:H-1:	C[3,5]-4:C[3x6]-4:C[3,6,6]-4:C[5]-4:	C[3,6,6]-4:	C[3,6,6](C[3,5,6,6]C[3,5]C[3x6]C[5])(C[3,5]C[3,5,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(H)	C[3,5,6,6](C[3,5]C[3,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3,5]C[3x6]H)(C[5]N[5]HH)	H(C[3,6,6]C[3,5,6,6]C[3,5]C[3x6])	C[3,6,6](C[3,5,6,6]C[3,5]C[3x6]C[5])(C[3,5]C[3,5,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(H){1|O<1>,2|N<3>,4|C<3>,4|H<1>}	C[3,5,6,6](C[3,5]C[3,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3,5]C[3x6]H)(C[5]N[5]HH){1|N<3>,1|O<1>,1|S<4>,2|H<1>,4|C<3>}	H(C[3,6,6]C[3,5,6,6]C[3,5]C[3x6])	116.3840	0.000	1	116.3840	0.000	1	116.3840	0.000	1	116.3840	0.000	1	114.8522	2.127	5	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6,6]	H	6:4:4:1:	4:4:4:1:	4:	C[5x3,5x5,22x6]-6:C[3,5,6,6]-4:C[3,5,6,6]-4:H-1:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H)	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H)	H(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]2)	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H){1|C<4>,2|C<6>,5|B<6>,6|H<1>}	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]C)(H){2|C<6>,2|H<1>,8|B<6>}	H(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]2)	113.2810	0.000	1	113.2810	0.000	1	113.2810	0.000	1	113.2810	0.000	1	114.8522	2.127	5	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6,6]	H	6:4:4:1:	4:4:4:4:	4:	C[5x3,5x5,22x6]-6:C[3,5,6,6]-4:C[3,5,6,6]-4:H-1:	C[5,5,6,6]-4:C[3,6,6]-4:C[3,5,6,6]-4:C-4:	C[3,6,6]-4:	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H)	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3)	H(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]2)	C[3,6,6](C[5x3,5x5,22x6]B[5x3,5x5,20x6]4C[5x3,5x5,22x6])(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]C)(C[3,5,6,6]C[3,5,6,6]C[5,5,6,6]H)(H){1|C<4>,2|C<6>,5|B<6>,6|H<1>}	C[3,5,6,6](C[5,5,6,6]C[5x3,6x5,21x6]C[5,5,6,6]H)(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]H)(C[3,5,6,6]C[5,5,6,6]C[3,6,6]H)(CH3){2|C<6>,2|H<1>,8|B<6>}	H(C[3,6,6]C[5x3,5x5,22x6]C[3,5,6,6]2)	113.2960	0.000	1	113.2960	0.000	1	113.2960	0.000	1	113.2960	0.000	1	114.8522	2.127	5	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-3:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H)	C[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)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[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>}	H(C[3,6,6]C[3,5,6]2C[6,6])	115.0630	2.072	2	115.0630	4.292	2	115.0630	4.292	2	115.0630	4.292	2	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C[5a,6,6]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6,6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H)	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H)	H(C[3,6,6]C[5a,6,6]C[3,5,6]2)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6,6]C[5,3x6]C[6]H)(H){2|C<4>,3|C<3>,3|H<1>}	H(C[3,6,6]C[5a,6,6]C[3,5,6]2)	116.2870	0.000	1	116.2870	0.000	1	116.2870	0.000	1	120.9748	94.472	4	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C[5a,6,6]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H)	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H)	H(C[3,6,6]C[5a,6,6]C[3,5,6]2)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6,6]H)(C[3,5,6]C[3,5,6]C[5,6]H)(C[5a,6,6]C[5a,6,6]C[5a])(H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	C[3,5,6](C[3,6,6]C[5a,6,6]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6,6]H)(C[5,6]C[5,3x6]C[6a]H)(H){1|H<1>,2|C<4>,4|C<3>}	H(C[3,6,6]C[5a,6,6]C[3,5,6]2)	115.7150	0.000	1	115.7150	0.000	1	115.7150	0.000	1	120.9748	94.472	4	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6,6a]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(H)	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H)	H(C[3,6,6]C[6,6,6a]C[3,5,6]2)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]C)(C[5,6]C[5,6,6]N[5]H)(H){2|C<3>,2|C<4>,3|H<1>}	H(C[3,6,6]C[6,6,6a]C[3,5,6]2)	116.3490	0.000	1	116.3490	0.000	1	116.3490	0.000	1	120.9748	94.472	4	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]C)(H)	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]CH)(H)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]C)(H){1|C<3>,2|C<4>,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]CH)(H){1|H<1>,2|C<3>,2|C<4>}	H(C[3,6,6]C[3,5,6]2C[6,6])	135.5480	0.000	1	135.5480	0.000	1	135.5480	0.000	1	120.9748	94.472	4	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	H(C[3,6,6]C[3,5,6]2C[6,6])	114.1620	0.000	1	114.1620	0.000	1	115.3580	2.861	2	115.3580	2.861	2	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6,6]C[3,5,6]2C[6,6])	116.5540	0.000	1	116.5540	0.000	1	115.3580	2.861	2	115.3580	2.861	2	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6,6a]-3:H-1:	C[3,6,6]-4:C[3,5,6]-4:C[5,6]-4:C-4:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(H)	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3)	H(C[3,6,6]C[6,6,6a]C[3,5,6]2)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[3,5,6](C[3,6,6]C[6,6,6a]C[3,5,6]H)(C[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,6,6]HH)(CH3){1|N<3>,2|C<3>,2|H<1>}	H(C[3,6,6]C[6,6,6a]C[3,5,6]2)	116.3070	0.000	1	116.3070	0.000	1	116.3070	0.000	1	125.8460	181.985	2	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-3:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]C)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6a]H)(CH3)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[6,6]C)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6a]H)(CH3){1|H<1>,3|C<3>,3|C<4>}	H(C[3,6,6]C[3,5,6]2C[6,6])	135.3850	0.000	1	135.3850	0.000	1	135.3850	0.000	1	125.8460	181.985	2	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H)	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[5,3x6]HH)(H)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H){1|O<2>,2|C<4>,4|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[5,3x6]HH)(H){2|C<4>,4|H<1>}	H(C[3,6,6]C[3,5,6]2C[6,6])	114.6300	0.000	1	114.7065	0.012	2	114.7065	0.012	2	114.7065	0.012	2	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H)	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[5,3x6]HH)(H)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H){2|C<4>,5|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[5,3x6]HH)(H){2|C<4>,4|H<1>}	H(C[3,6,6]C[3,5,6]2C[6,6])	114.7830	0.000	1	114.7065	0.012	2	114.7065	0.012	2	114.7065	0.012	2	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H){1|O<2>,2|C<4>,4|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3){2|C<4>,4|H<1>}	H(C[3,6,6]C[3,5,6]2C[6,6])	114.6110	0.000	1	114.7040	0.017	2	114.7040	0.017	2	114.8977	0.121	3	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6,6]-4:H-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-4:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3)	H(C[3,6,6]C[3,5,6]2C[6,6])	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C)(C[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H){2|C<4>,5|H<1>}	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,3x6]HH)(CH3){2|C<4>,4|H<1>}	H(C[3,6,6]C[3,5,6]2C[6,6])	114.7970	0.000	1	114.7040	0.017	2	114.7040	0.017	2	114.8977	0.121	3	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:N[3,5,6]-4:C[6,6]-4:H-1:	C[3,6,6]-4:N[3,5,6]-4:C[5,6]-4:C-4:	C[3,6,6]-4:	C[3,6,6](C[3,5,6]N[3,5,6]C[5,6]C)(N[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H)	C[3,5,6](C[3,6,6]N[3,5,6]C[6,6]H)(N[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,3x6]HH)(CH3)	H(C[3,6,6]C[3,5,6]N[3,5,6]C[6,6])	C[3,6,6](C[3,5,6]N[3,5,6]C[5,6]C)(N[3,5,6]C[3,5,6]C[5,6]H)(C[6,6]C[3x6]HH)(H){2|C<4>,5|H<1>}	C[3,5,6](C[3,6,6]N[3,5,6]C[6,6]H)(N[3,5,6]C[3,6,6]C[5,6]H)(C[5,6]C[5,3x6]HH)(CH3){2|C<4>,4|H<1>}	H(C[3,6,6]C[3,5,6]N[3,5,6]C[6,6])	115.2850	0.000	1	115.2850	0.000	1	115.2850	0.000	1	114.8977	0.121	3	118.0359	50.935	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5,6,6]-4:C[3,5]-4:C[3x6]-4:H-1:	C[3,5,6,6]-4:C[3,6,6]-4:C[6a]-3:C[5]-3:	C[3,6,6]-4:	C[3,6,6](C[3,5,6,6]C[3,5]C[3x6]C[5])(C[3,5]C[3,5,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(H)	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)	H(C[3,6,6]C[3,5,6,6]C[3,5]C[3x6])	C[3,6,6](C[3,5,6,6]C[3,5]C[3x6]C[5])(C[3,5]C[3,5,6,6]C[6a]C[5])(C[3x6]N[5a,6,6]C[6,6]H)(H){1|O<1>,2|N<3>,4|C<3>,4|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>}	H(C[3,6,6]C[3,5,6,6]C[3,5]C[3x6])	116.3720	0.000	1	116.3720	0.000	1	116.3720	0.000	1	116.3720	0.000	1	116.3720	0.000	1	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[4x6]C[6,6]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[4x6]C[6,6]H)(O[3]C[3,6,6])(H)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[4x6]C[6,6]H)(O[3]C[3,6,6])(H){3|C<4>,4|H<1>}	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[4x6]C[6,6]H)(O[3]C[3,6,6])(H){3|C<4>,4|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	118.4555	0.060	2	118.4555	0.004	2	122.1319	5.419	10	120.6131	6.035	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]2H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]O[6,6]2H)(O[3]C[3,6,6])(H)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]2H)(O[3]C[3,6,6])(H){1|F<1>,2|O<2>,4|H<1>}	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]O[6,6]2H)(O[3]C[3,6,6])(H){1|H<1>,2|C<4>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	122.8240	0.000	1	122.8240	0.000	1	122.1319	5.419	10	120.6131	6.035	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]O[6,6]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]O[6,6]H)(O[3]C[3,6,6])(H)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]O[6,6]H)(O[3]C[3,6,6])(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]O[6,6]H)(O[3]C[3,6,6])(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	122.7357	0.672	3	122.7083	1.803	6	122.1319	5.419	10	120.6131	6.035	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]O[6,6]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]O[6,6]H)(O[3]C[3,6,6])(H)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]O[6,6]H)(O[3]C[3,6,6])(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]O[6,6]H)(O[3]C[3,6,6])(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	122.6810	2.013	3	122.7083	1.803	6	122.1319	5.419	10	120.6131	6.035	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]O[6,6]2H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]2H)(O[3]C[3,6,6])(H)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]O[6,6]2H)(O[3]C[3,6,6])(H){1|H<1>,2|C<4>}	C[3,6,6](C[3,6,6]C[3x6]O[3]H)(C[3x6]C[6,6]2H)(O[3]C[3,6,6])(H){1|F<1>,2|O<2>,4|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	125.3340	0.000	1	125.3340	0.000	1	122.1319	5.419	10	120.6131	6.035	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[5,3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[5,3x6]O[3]H)(C[3x6]C[6,6]N[6,6]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[5,3x6]C[5,6,6]N[6,6]C[5])(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	C[3,6,6](C[3,6,6]C[5,3x6]O[3]H)(C[3x6]C[6,6]N[6,6]H)(O[3]C[3,6,6])(H){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	C[3,6,6](C[5,3x6]C[5,6,6]N[6,6]C[5])(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H){1|N<2>,1|N<3>,2|C<4>,4|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	118.9610	0.000	1	118.9610	0.000	1	118.9610	0.000	1	120.6131	6.035	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3x6]N[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	C[3,6,6](C[3x6]N[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H){2|C<3>,2|C<4>,2|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	117.5050	0.000	1	117.5050	0.000	1	118.6077	0.326	6	120.6131	6.035	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6](C[3x6]N[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	C[3,6,6](C[3x6]N[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H){2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	119.0390	0.000	1	119.0390	0.000	1	118.6077	0.326	6	120.6131	6.035	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H){1|N<3>,2|C<3>,2|H<1>}	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H){1|N<3>,2|C<3>,2|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	118.7755	0.197	4	118.7755	0.039	4	118.6077	0.326	6	120.6131	6.035	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6](C[5,3x6]C[5,6,6]N[6,6]C[5])(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[5,3x6]O[3]H)(C[3x6]C[6,6]N[6,6]H)(O[3]C[3,6,6])(H)	H(C[3,6,6]C[3,6,6]C[5,3x6]O[3])	C[3,6,6](C[5,3x6]C[5,6,6]N[6,6]C[5])(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(H){1|N<2>,1|N<3>,2|C<4>,4|H<1>}	C[3,6,6](C[3,6,6]C[5,3x6]O[3]H)(C[3x6]C[6,6]N[6,6]H)(O[3]C[3,6,6])(H){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	H(C[3,6,6]C[3,6,6]C[5,3x6]O[3])	119.1100	0.000	1	119.1100	0.000	1	119.1100	0.000	1	120.6131	6.035	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:3:	4:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3x6]-4:C[3,6,6]-4:O[3]-2:C-3:	C[3,6,6]-4:	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]C)(O[3]C[3,6,6])(H)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(COO)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]O[3]C)(O[3]C[3,6,6])(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(COO){1|N<3>,2|C<3>,2|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	118.3930	0.000	1	118.3930	0.000	1	118.3930	0.000	1	118.3930	0.000	1	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:2:1:	4:4:2:4:	4:	C[5,4x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3x6]-4:O[3]-2:C-4:	C[3,6,6]-4:	C[3,6,6](C[5,4x6]C[5,3x6]C[5,6,6]C[6,6])(C[3,6,6]C[3x6]O[3]C)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[5,4x6]O[3]H)(C[3x6]C[6,6]2H)(O[3]C[3,6,6])(CH3)	H(C[3,6,6]C[3,6,6]C[5,4x6]O[3])	C[3,6,6](C[5,4x6]C[5,3x6]C[5,6,6]C[6,6])(C[3,6,6]C[3x6]O[3]C)(O[3]C[3,6,6])(H){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	C[3,6,6](C[3,6,6]C[5,4x6]O[3]H)(C[3x6]C[6,6]2H)(O[3]C[3,6,6])(CH3){3|C<4>,4|H<1>}	H(C[3,6,6]C[3,6,6]C[5,4x6]O[3])	117.9810	0.140	3	117.9810	0.020	3	117.9810	0.020	3	117.9810	0.020	3	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3]-4:C[3x6]-4:H-1:	C[3,6,6]-4:C[3]-4:C[3x6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(C[3x6]C[6,6]2H)(H)	C[3,6,6](C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(C[3x6]C[6,6]2H)(H)	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	C[3,6,6](C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(C[3x6]C[6,6]2H)(H){1|C<3>,1|C<4>,4|H<1>}	C[3,6,6](C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(C[3x6]C[6,6]2H)(H){1|C<3>,1|C<4>,4|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	117.2250	0.151	4	117.2250	0.023	4	117.2250	0.023	4	117.1316	0.369	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	116.9778	0.138	6	116.9778	0.019	6	117.1531	0.490	10	117.1316	0.369	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H)	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H)	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H){2|H<1>,3|C<3>}	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H){2|H<1>,3|C<3>}	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	118.3190	0.245	2	118.3190	0.060	2	117.1531	0.490	10	117.1316	0.369	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H)	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H){1|N<3>,2|C<3>,2|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	117.0300	0.000	1	116.5130	0.535	2	117.1531	0.490	10	117.1316	0.369	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H)	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H){1|N<3>,2|C<3>,2|H<1>}	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	115.9960	0.000	1	116.5130	0.535	2	117.1531	0.490	10	117.1316	0.369	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[5,5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	H(C[3,6,6]C[3,6,6]C[5,3x6]C[3])	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<3>,3|C<4>,3|H<1>}	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|O<2>,3|C<4>,3|H<1>}	H(C[3,6,6]C[3,6,6]C[5,3x6]C[3])	116.3870	0.392	2	116.3870	0.153	2	116.3870	0.153	2	117.1316	0.369	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	H(C[3,6,6]C[5,5,3x6]C[3,6,6]C[3])	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<3>,3|C<4>,3|H<1>}	H(C[3,6,6]C[5,5,3x6]C[3,6,6]C[3])	117.5815	0.302	2	117.5815	0.091	2	117.5815	0.091	2	117.1316	0.369	18	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:H-1:	C[3,6,6]-4:C[3]-4:C[4,6,6]-4:C-4:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H)	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3)	H(C[3,6,6]C[3,6,6]C[6,6]C[3])	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3){2|C<3>,3|C<4>,4|H<1>}	H(C[3,6,6]C[3,6,6]C[6,6]C[3])	115.2190	0.000	1	115.2190	0.000	1	115.2190	0.000	1	115.0848	0.080	5	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[4,6,6]-4:C[3]-4:C-4:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[6,6]C[4,6,6]HH)(C[3]C[3,6,6]CH)(H)	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[4,6,6]C[4,6]2H)(C[3]C[3,6,6]CH)(CH3)	H(C[3,6,6]C[3,6,6]C[6,6]C[3])	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[6,6]C[4,6,6]HH)(C[3]C[3,6,6]CH)(H){2|C<4>,2|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[4,6,6]C[4,6]2H)(C[3]C[3,6,6]CH)(CH3){3|C<4>,4|H<1>}	H(C[3,6,6]C[3,6,6]C[6,6]C[3])	115.0512	0.314	4	115.0512	0.099	4	115.0512	0.099	4	115.0848	0.080	5	118.3814	6.405	45	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6]-4:C[3,6,6]-4:C[6,6a]-3:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H)	H(C[3,6,6]C[3,6]2C[6,6])	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H){2|H<1>,5|C<3>}	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	H(C[3,6,6]C[3,6]2C[6,6])	116.7420	0.000	1	116.7420	0.000	1	116.7420	0.000	1	116.7465	1.522	11	116.6831	1.119	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H)	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H)	H(C[3,6,6]C[5,6,6]C[3,6]2)	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H){1|O<1>,3|O<2>,4|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H){1|H<1>,1|O<2>,4|C<4>}	H(C[3,6,6]C[5,6,6]C[3,6]2)	116.2210	0.000	1	116.2210	0.000	1	116.2210	0.000	1	116.7465	1.522	11	116.6831	1.119	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	H(C[3,6,6]C[3,6]2C[6,6])	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(H){2|H<1>,5|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[3,6,6]C[3,6]2C[6,6])	116.8053	1.365	9	116.8053	1.864	9	116.8053	1.864	9	116.7465	1.522	11	116.6831	1.119	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6]-4:C[3,6,6]-4:C[6a]-3:C[6]-3:	C[3,6,6]-4:	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3,6,6]C[6,6a]H)(C[3,6,6]C[3,6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3,6,6]C[3,6]2C[6,6])	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H){2|H<1>,5|C<3>}	C[3,6](C[3,6]C[3,6,6]C[6,6a]H)(C[3,6,6]C[3,6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|S<4>,4|C<3>,4|H<1>}	H(C[3,6,6]C[3,6]2C[6,6])	116.7200	0.000	1	116.7200	0.000	1	116.7200	0.000	1	116.7200	0.000	1	116.6831	1.119	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6]	H	4:4:4:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:S-4:	C[3,6,6]-4:	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	H(C[3,6,6]C[3,6]2C[6,6])	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	H(C[3,6,6]C[3,6]2C[6,6])	116.8220	0.000	1	116.8220	0.000	1	116.8220	0.000	1	116.8220	0.000	1	116.6831	1.119	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H)	H(C[3,6,6]C[3,6]2C[6,6])	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	H(C[3,6,6]C[3,6]2C[6,6])	116.2660	0.000	1	116.2660	0.000	1	116.2660	0.000	1	116.2470	0.001	2	116.6831	1.119	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H)	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H)	H(C[3,6,6]C[5,6,6]C[3,6]2)	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H){1|O<1>,3|O<2>,4|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[3,6,6]C[5,6,6]C[3,6]2)	116.2280	0.000	1	116.2280	0.000	1	116.2280	0.000	1	116.2470	0.001	2	116.6831	1.119	15	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(H)2	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(H)2{2|C<3>,2|C<4>,2|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	116.9642	0.140	6	116.9642	0.020	6	116.9642	0.020	6	116.9702	0.184	10	116.5043	1.196	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2	H(C[3,6,6]C[3,6,6]C[5,3x6]C[3])	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<3>,3|C<4>,3|H<1>}	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2{2|H<1>,4|C<4>}	H(C[3,6,6]C[3,6,6]C[5,3x6]C[3])	116.3900	0.311	2	116.3900	0.097	2	116.3900	0.097	2	116.9702	0.184	10	116.5043	1.196	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2	H(C[3,6,6]C[5,5,3x6]C[3,6,6]C[3])	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|O<2>,3|C<4>,3|H<1>}	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2{2|H<1>,4|C<4>}	H(C[3,6,6]C[5,5,3x6]C[3,6,6]C[3])	117.5685	0.267	2	117.5685	0.071	2	117.5685	0.071	2	116.9702	0.184	10	116.5043	1.196	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3]-4:C[3x6]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(C[3x6]C[6,6]2H)(H)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H)	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	C[3,6,6](C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(C[3x6]C[6,6]2H)(H){1|C<3>,1|C<4>,4|H<1>}	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H){2|C<3>,2|C<4>,2|H<1>}	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	117.2365	0.142	4	117.2365	0.020	4	117.2365	0.020	4	116.0350	1.349	9	116.5043	1.196	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3]-4:C[6,6]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C[6a]-3:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(C[6a]C[5,6a]C[6a])(H)	H(C[3,6,6]C[3,6,6]C[6,6]C[3])	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(C[6a]C[5,6a]C[6a])(H){2|C<3>,4|C<4>,4|H<1>}	H(C[3,6,6]C[3,6,6]C[6,6]C[3])	115.2230	0.000	1	115.2230	0.000	1	115.2230	0.000	1	116.0350	1.349	9	116.5043	1.196	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C[3,6,6]-4:	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[6,6]C[4,6,6]HH)(C[3]C[3,6,6]CH)(H)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H)	H(C[3,6,6]C[3,6,6]C[6,6]C[3])	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[6,6]C[4,6,6]HH)(C[3]C[3,6,6]CH)(H){2|C<4>,2|H<1>}	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H){3|C<4>,3|H<1>}	H(C[3,6,6]C[3,6,6]C[6,6]C[3])	115.0365	0.319	4	115.0365	0.102	4	115.0365	0.102	4	116.0350	1.349	9	116.5043	1.196	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3]	H	4:4:4:1:	4:4:3:2:	4:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:C-2:	C[3,6,6]-4:	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN)	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN){2|C<3>,2|H<1>,2|N<3>}	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	117.0420	0.000	1	116.5110	0.564	2	116.5110	0.564	2	116.5110	0.564	2	116.5043	1.196	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3]	H	4:4:4:1:	4:4:3:2:	4:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:C-2:	C[3,6,6]-4:	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN)	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CC)(H){1|N<3>,2|C<3>,2|H<1>}	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN){2|C<3>,2|H<1>,2|N<3>}	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	115.9800	0.000	1	116.5110	0.564	2	116.5110	0.564	2	116.5110	0.564	2	116.5043	1.196	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6,6]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3,6,6]-4:C[3,6,6]-4:C-4:H-1:	C[3,6,6]-4:	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H)	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H){2|H<1>,3|C<3>}	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H){2|H<1>,4|C<3>}	H(C[3,6,6]C[3,6,6]C[3x6]C[3])	116.2795	3.010	2	116.2795	9.061	2	116.2795	9.061	2	116.2795	9.061	2	116.5043	1.196	23	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,3,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H)	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	H(C[3,6]C[3,3,6]C[3]C[6])	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H){1|C<4>,3|H<1>}	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	H(C[3,6]C[3,3,6]C[3]C[6])	122.1520	1.631	2	122.1520	2.659	2	122.1520	2.659	2	122.1520	2.659	2	121.4387	1.738	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3,6]-4:	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H)	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	H(C[3,6]C[3,3,6]C[3]C[6])	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H){1|C<3>,3|H<1>}	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	H(C[3,6]C[3,3,6]C[3]C[6])	120.7255	0.721	2	120.7255	0.519	2	120.7255	0.519	2	120.7255	0.519	2	121.4387	1.738	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,3]	H	4:3:4:1:	4:3:3:4:	4:	C[3,3]-4:N[3,6]-3:C[6]-4:H-1:	C[3,6]-4:N[3,6]-3:N[3]-3:C[3]-4:	C[3,6]-4:	C[3,6](C[3,3]N[3,6]C[3]N[3])(N[3,6]C[3,3]C[6])(C[6]C[6]CC)(H)	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH)	H(C[3,6]C[3,3]N[3,6]C[6])	C[3,6](C[3,3]N[3,6]C[3]N[3])(N[3,6]C[3,3]C[6])(C[6]C[6]CC)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	H(C[3,6]C[3,3]N[3,6]C[6])	115.4780	0.000	1	115.4780	0.000	1	115.4780	0.000	1	115.4780	0.000	1	115.4780	0.000	1	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,3x6]	H	4:3:2:1:	4:4:4:2:	4:	C[3,3x6]-4:C[6,6a]-3:O[3]-2:H-1:	C[5,4x6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,3x6]C[5,4x6]C[6,6]O[3])(C[6,6a]C[6,6a]C[6a])(O[3]C[3,3x6])(H)	C[3,3x6](C[5,4x6]N[5,6,6]C[6,6]N[5,6])(C[3,6]C[6,6a]O[3]H)(C[6,6]C[3x6]HH)(O[3]C[3,6])	H(C[3,6]C[3,3x6]C[6,6a]O[3])	C[3,6](C[3,3x6]C[5,4x6]C[6,6]O[3])(C[6,6a]C[6,6a]C[6a])(O[3]C[3,3x6])(H){1|C<4>,2|N<3>,3|C<3>,3|H<1>}	C[3,3x6](C[5,4x6]N[5,6,6]C[6,6]N[5,6])(C[3,6]C[6,6a]O[3]H)(C[6,6]C[3x6]HH)(O[3]C[3,6]){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	H(C[3,6]C[3,3x6]C[6,6a]O[3])	117.2760	0.000	1	117.2760	0.000	1	117.2760	0.000	1	117.2760	0.000	1	117.2760	0.000	1	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,4,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,4,6]-4:O[3]-2:C[6]-4:H-1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,4,6]C[4,6]2O[3])(O[3]C[3,4,6])(C[6]C[6]HH)(H)	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,4,6]C[6]O[3])	C[3,6](C[3,4,6]C[4,6]2O[3])(O[3]C[3,4,6])(C[6]C[6]HH)(H){1|O<2>,2|C<4>,4|H<1>}	C[3,4,6](C[4,6]C[4,6]C[6]H)(C[4,6]C[4,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,3|C<4>,4|H<1>}	H(C[3,6]C[3,4,6]C[6]O[3])	121.5750	0.000	1	121.5750	0.000	1	121.5750	0.000	1	121.5750	0.000	1	117.1203	14.885	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,4,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,4,6]-4:C[3]-4:C[6]-4:H-1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:C[3]-4:	C[3,6]-4:	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H)	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	H(C[3,6]C[3,4,6]C[3]C[6])	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){2|C<3>,3|C<4>,4|H<1>}	H(C[3,6]C[3,4,6]C[3]C[6])	114.8930	0.065	2	114.8930	0.004	2	114.8930	0.004	2	114.8930	0.004	2	117.1203	14.885	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,5,6,6]-4:O[3]-2:C[6]-4:H-1:	C[5,6,6]-4:C[5,5,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,5,6,6]C[5,5,6]C[5,6,6]O[3])(O[3]C[3,5,6,6])(C[6]C[6,6]HH)(H)	C[3,5,6,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,5,6]C[5,6]C[5]2)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,5,6,6]C[6]O[3])	C[3,6](C[3,5,6,6]C[5,5,6]C[5,6,6]O[3])(O[3]C[3,5,6,6])(C[6]C[6,6]HH)(H){1|C<3>,1|H<1>,1|O<2>,5|C<4>}	C[3,5,6,6](C[5,6,6]C[6,6]C[6]O[5])(C[5,5,6]C[5,6]C[5]2)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<1>,6|H<1>,7|C<4>}	H(C[3,6]C[3,5,6,6]C[6]O[3])	116.1670	0.168	3	116.1670	0.028	3	116.1670	0.028	3	116.1670	0.028	3	115.8168	0.269	5	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[6,6]-4:C[5]-4:	C[3,6]-4:	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H)	C[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[6,6]C[6,6]HH)(C[5]C[5]CH)	H(C[3,6]C[3,5,6,6]C[3,5,6]C[6])	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H){1|O<2>,4|H<1>,6|C<4>}	C[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[6,6]C[6,6]HH)(C[5]C[5]CH){1|O<1>,2|O<2>,3|C<4>,4|H<1>}	H(C[3,6]C[3,5,6,6]C[3,5,6]C[6])	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	115.5140	0.000	1	115.8168	0.269	5	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[3x6]-4:C[5]-3:	C[3,6]-4:	C[3,6](C[3,5,6,6]C[3,5,6]C[3x6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]C[6,6]HH)(H)	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])	H(C[3,6]C[3,5,6,6]C[3,5,6]C[6])	C[3,6](C[3,5,6,6]C[3,5,6]C[3x6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]C[6,6]HH)(H){2|C<3>,4|H<1>,5|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>}	H(C[3,6]C[3,5,6,6]C[3,5,6]C[6])	115.0690	0.000	1	115.0690	0.000	1	115.0690	0.000	1	115.0690	0.000	1	115.8168	0.269	5	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[5,6]-4:C[5]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H)	C[3,5,6](C[3,6]C[6]O[3]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(O[3]C[3,6])	H(C[3,6]C[3,5,6]C[6]O[3])	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[3,5,6](C[3,6]C[6]O[3]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(O[3]C[3,6]){2|C<4>,2|O<1>,3|H<1>}	H(C[3,6]C[3,5,6]C[6]O[3])	117.9090	0.000	1	117.9090	0.000	1	117.9090	0.000	1	118.2810	0.073	4	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:C[6]-3:H-1:	C[4,5,6]-4:C[3,6]-4:C[5]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,5,6]C[4,5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H)	C[3,5,6](C[4,5,6]C[4,5,6]C[6]O[4])(C[3,6]C[6]O[3]H)(C[5]C[5,6]HH)(O[3]C[3,6])	H(C[3,6]C[3,5,6]C[6]O[3])	C[3,6](C[3,5,6]C[4,5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[3,5,6](C[4,5,6]C[4,5,6]C[6]O[4])(C[3,6]C[6]O[3]H)(C[5]C[5,6]HH)(O[3]C[3,6]){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	H(C[3,6]C[3,5,6]C[6]O[3])	118.4050	0.130	3	118.4050	0.017	3	118.4050	0.017	3	118.2810	0.073	4	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:2:4:1:	4:4:3:2:	4:	C[3,5,6]-4:O[3]-2:C[6]-4:H-1:	C[5,6]-4:C[3,6]-4:C[5]-3:O[3]-2:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]CH)(H)	C[3,5,6](C[5,6]C[5,5,6]C[6]H)(C[3,6]C[6]O[3]H)(C[5]C[5,5,6]O)(O[3]C[3,6])	H(C[3,6]C[3,5,6]C[6]O[3])	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]CH)(H){1|O<1>,3|C<4>,3|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>}	H(C[3,6]C[3,5,6]C[6]O[3])	119.7100	0.000	1	119.7100	0.000	1	119.7100	0.000	1	119.7100	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:C[6]-4:H-1:	C[5,6]-4:C[3,6]-4:C[5]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]HH)(H)	C[3,5,6](C[5,6]N[5,6]C[6]H)(C[3,6]C[6]O[3]H)(C[5]C[5,6]HH)(O[3]C[3,6])	H(C[3,6]C[3,5,6]C[6]O[3])	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]HH)(H){1|N<3>,2|C<4>,5|H<1>}	C[3,5,6](C[5,6]N[5,6]C[6]H)(C[3,6]C[6]O[3]H)(C[5]C[5,6]HH)(O[3]C[3,6]){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	H(C[3,6]C[3,5,6]C[6]O[3])	115.9980	1.030	2	115.9980	1.060	2	115.9980	1.060	2	115.9980	1.060	2	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:3:3:1:	3:4:3:4:	4:	C[3,5,6]-4:N[3,5]-3:C[6]-3:H-1:	C[5,6a]-3:C[3,6]-4:N[3,5]-3:C[6]-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6a]N[3,5]C[6])(N[3,5]C[3,5,6]S[5])(C[6]C[6]H)(H)	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]S[5])(C[6]C[6]HH)	H(C[3,6]C[3,5,6]N[3,5]C[6])	C[3,6](C[3,5,6]C[5,6a]N[3,5]C[6])(N[3,5]C[3,5,6]S[5])(C[6]C[6]H)(H){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C[3,5,6](C[5,6a]C[5,6a]C[6a])(C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]S[5])(C[6]C[6]HH){2|O<1>,3|H<1>,4|C<3>}	H(C[3,6]C[3,5,6]N[3,5]C[6])	117.7690	0.000	1	117.7690	0.000	1	117.7690	0.000	1	117.7690	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:3:4:1:	3:4:4:3:	4:	C[3,5,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5,6]-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H)	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])	H(C[3,6]C[3,5,6]C[6,6a]C[3])	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,6|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>}	H(C[3,6]C[3,5,6]C[6,6a]C[3])	118.1680	0.000	1	118.1680	0.000	1	118.1680	0.000	1	118.1680	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:3:4:1:	4:3:4:1:	4:	C[3,5,6]-4:N[3,5]-3:C[6]-4:H-1:	C[3,6]-4:N[3,5]-3:C[5,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]N[3,5]H)(N[3,5]C[3,5,6]C[5])(C[6]O[6]HO)(H)	C[3,5,6](C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]C[5])(C[5,6]C[6]O[5]H)(H)	H(C[3,6]C[3,5,6]N[3,5]C[6])	C[3,6](C[3,5,6]C[5,6]N[3,5]H)(N[3,5]C[3,5,6]C[5])(C[6]O[6]HO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,5,6](C[3,6]N[3,5]C[6]H)(N[3,5]C[3,6]C[5])(C[5,6]C[6]O[5]H)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	H(C[3,6]C[3,5,6]N[3,5]C[6])	114.3975	0.310	2	114.3975	0.096	2	114.3975	0.096	2	114.3975	0.096	2	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:2:1:	4:3:2:2:	4:	C[3,5,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-3:O[3]-2:O[5]-2:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]O[3]O[5])(C[6,6]C[3,6,6]C[6,6]H)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[3,6]C[5])(O[3]C[3,6])(O[5]C[5])	H(C[3,6]C[3,5,6]C[6,6]O[3])	C[3,6](C[3,5,6]C[5,6]O[3]O[5])(C[6,6]C[3,6,6]C[6,6]H)(O[3]C[3,5,6])(H){1|O<2>,2|C<3>,5|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>}	H(C[3,6]C[3,5,6]C[6,6]O[3])	116.1810	0.000	1	116.1810	0.000	1	116.1810	0.000	1	116.1810	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:2:1:	4:4:2:3:	4:	C[3,5,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:O[3]-2:C[5]-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[6,6]C[6,6]C[6]C)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[6]O[5]O)(O[3]C[3,6])(C[5]C[5]C)	H(C[3,6]C[3,5,6]C[6,6]O[3])	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[6,6]C[6,6]C[6]C)(O[3]C[3,5,6])(H){1|C<3>,2|H<1>,2|O<2>,5|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>}	H(C[3,6]C[3,5,6]C[6,6]O[3])	115.1030	0.000	1	115.1030	0.000	1	115.1030	0.000	1	115.1030	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:O[6]-2:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H)	H(C[3,6]C[3,5,6]C[3,5]O[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]O[6]H)(C[5,6]C[6,6]O[5]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[3,6]C[3,5,6]C[3,5]O[6])	115.9840	0.000	1	115.9840	0.000	1	115.9840	0.000	1	115.9840	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,5,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:C[5]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[5,6]O[5,6]C[5]C)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,6]C[5,6]O[3]H)(C[5,6]C[5,6]C[5]H)(C[5]C[5]CO)(O[3]C[3,6])	H(C[3,6]C[3,5,6]C[5,6]O[3])	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[5,6]O[5,6]C[5]C)(O[3]C[3,5,6])(H){1|O<2>,3|H<1>,5|C<4>}	C[3,5,6](C[3,6]C[5,6]O[3]H)(C[5,6]C[5,6]C[5]H)(C[5]C[5]CO)(O[3]C[3,6]){1|O<2>,4|C<4>,4|H<1>}	H(C[3,6]C[3,5,6]C[5,6]O[3])	118.1240	0.000	1	118.1240	0.000	1	118.1240	0.000	1	117.2465	1.540	2	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,5,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:C[5]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[6]C[5]C[6]O)(O[3]C[3,5,6])(H)	C[3,5,6](C[3,6]C[6]O[3]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(O[3]C[3,6])	H(C[3,6]C[3,5,6]C[6]O[3])	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[6]C[5]C[6]O)(O[3]C[3,5,6])(H){2|C<3>,4|C<4>,5|H<1>}	C[3,5,6](C[3,6]C[6]O[3]H)(C[5,6]C[5]C[6]C)(C[5]C[5]HH)(O[3]C[3,6]){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	H(C[3,6]C[3,5,6]C[6]O[3])	116.3690	0.000	1	116.3690	0.000	1	116.3690	0.000	1	117.2465	1.540	2	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H)	C[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)	H(C[3,6]C[3,5,6]C[3]C[6])	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[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>}	H(C[3,6]C[3,5,6]C[3]C[6])	117.1270	0.000	1	117.1270	0.000	1	117.1270	0.000	1	117.1270	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]Si)(C[6]C[6]H)(H)	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]Si)(C[6]C[6]H)(H){1|O<1>,2|C<4>,2|H<1>}	C[3,5,6](C[3,5,6]C[3,5]C[3,6]H)(C[3,5]C[3,6]C[5]Si)(C[3,6]C[3,5]C[6]H)(H){1|Si<4>,1|C<3>,1|O<1>,2|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	115.1985	0.019	2	115.1985	0.000	2	115.1985	0.000	2	115.0340	0.529	5	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]O[5]C)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H){1|Br<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]O[5]C)(H){1|C<3>,1|H<1>,2|O<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.2950	0.000	1	114.2950	0.000	1	115.1900	1.602	2	115.0340	0.529	5	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	116.0850	0.000	1	116.0850	0.000	1	115.1900	1.602	2	115.0340	0.529	5	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H)	C[3,5,6](C[5,6]C[6a]C[6]N[5])(C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H){1|N<3>,2|C<3>,3|H<1>}	C[3,5,6](C[5,6]C[6a]C[6]N[5])(C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(H){1|O<1>,1|S<4>,3|C<3>,3|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.3930	0.000	1	114.3930	0.000	1	114.3930	0.000	1	115.0340	0.529	5	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	116.1980	0.000	1	116.1980	0.000	1	116.1980	0.000	1	116.1980	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-3:H-1:	C[3,5,6,6]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H)	C[3,5,6](C[3,5,6,6]C[3,6]C[6,6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[5]HO)(C[6]C[6]CC)	H(C[3,6]C[3,5,6,6]C[3,5,6]C[6])	C[3,6](C[3,5,6,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]O[6]O)(H){1|O<2>,4|H<1>,6|C<4>}	C[3,5,6](C[3,5,6,6]C[3,6]C[6,6]C[5])(C[3,6]C[3,5,6,6]C[6]H)(C[5]C[5]HO)(C[6]C[6]CC){1|O<1>,2|O<2>,3|C<4>,5|H<1>}	H(C[3,6]C[3,5,6,6]C[3,5,6]C[6])	115.5130	0.000	1	115.5130	0.000	1	115.5130	0.000	1	116.0593	0.994	3	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5,6](C[3,5]C[3,6]O[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]H)(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	117.2100	0.000	1	117.2100	0.000	1	117.2100	0.000	1	116.0593	0.994	3	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[5,6]-4:C[3]-4:C[5]-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H)	C[3,5,6](C[3,6]C[3]C[6]H)(C[5,6]C[5]C[6]C)(C[3]C[3,6]HH)(C[5]C[5]HH)	H(C[3,6]C[3,5,6]C[3]C[6])	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[3,5,6](C[3,6]C[3]C[6]H)(C[5,6]C[5]C[6]C)(C[3]C[3,6]HH)(C[5]C[5]HH){1|O<1>,2|C<4>,5|H<1>}	H(C[3,6]C[3,5,6]C[3]C[6])	115.4550	0.000	1	115.4550	0.000	1	115.4550	0.000	1	116.0593	0.994	3	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	3:4:4:3:	4:	C[3,5,6]-4:C[5,6]-4:C[3]-4:H-1:	C[5,6,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]CC)(H)	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)	H(C[3,6]C[3,5,6]C[5,6]C[3])	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]CC)(H){1|N<3>,1|O<1>,2|C<4>,2|O<2>,3|C<3>}	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>}	H(C[3,6]C[3,5,6]C[5,6]C[3])	114.1210	0.000	1	114.1210	0.000	1	114.1210	0.000	1	114.1210	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-3:C[6]-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]B[6]HH)(H)	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)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]B[6]HH)(H){1|P<4>,2|H<1>,2|O<2>,3|C<3>}	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]P[5]C)(C[6]O[6]O){1|B<4>,2|C<4>,4|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.8670	0.000	1	114.8670	0.000	1	114.8670	0.000	1	114.8670	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5,6,6]-4:C[3,5,6]-4:C[6]-4:H-1:	C[3,5,6,6]-4:C[3,6]-4:C[5]-3:C[6]-4:	C[3,6]-4:	C[3,6](C[3,5,6,6]C[3,5,6]C[3x6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]C[6,6]HH)(H)	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)	H(C[3,6]C[3,5,6,6]C[3,5,6]C[6])	C[3,6](C[3,5,6,6]C[3,5,6]C[3x6]C[5])(C[3,5,6]C[3,5,6,6]C[5]C[6])(C[6]C[6,6]HH)(H){2|C<3>,4|H<1>,5|C<4>}	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>}	H(C[3,6]C[3,5,6,6]C[3,5,6]C[6])	115.0160	0.000	1	115.0160	0.000	1	115.0160	0.000	1	115.1750	0.051	2	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:N[5]-3:C[6]-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5,6a]C)(C[6]C[5,6]HH)(H)	C[3,5,6](C[3,5]C[5,6a]C[3,6]C)(C[3,6]C[3,5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5,6a]C)(C[6]C[5,6]HH)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[3,5,6](C[3,5]C[5,6a]C[3,6]C)(C[3,6]C[3,5]C[6]H)(N[5]C[5,6a]C)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	115.3340	0.000	1	115.3340	0.000	1	115.3340	0.000	1	115.1750	0.051	2	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,1|N<3>,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[5,6]C[6]N[5]H)(H){1|N<2>,2|C<4>,4|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	113.4310	0.298	2	113.0880	0.397	3	112.3894	1.114	5	112.7004	1.027	7	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,5|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[5,6]C[6]N[5]H)(H){1|C<4>,1|S<4>,6|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	112.4020	0.000	1	113.0880	0.397	3	112.3894	1.114	5	112.7004	1.027	7	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]HH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5,6]C[5]C[6]C)(H){1|C<3>,1|O<1>,5|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	111.3415	0.037	2	111.3415	0.001	2	112.3894	1.114	5	112.7004	1.027	7	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[5,5,6]-4:C[3,5]-4:C[3,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H)	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[5,5,6]C[5,6]C[5]2)(C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	113.4780	0.123	2	113.4780	0.015	2	113.4780	0.015	2	112.7004	1.027	7	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:2:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:O-2:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]O)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]O)(OC)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]O)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]O)(OC){1|O<1>,3|C<4>,3|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.8380	0.000	1	114.8380	0.000	1	114.8380	0.000	1	114.8380	0.000	1	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5,6]-4:C[6a]-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5,6]C[6]N[5]H)(C[6a]C[6a]2)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,4|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[5,6]C[6]N[5]H)(C[6a]C[6a]2){1|C<4>,1|S<4>,3|C<3>,7|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	118.6160	0.000	1	118.6160	0.000	1	118.6160	0.000	1	116.6575	7.671	2	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]C)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]C){1|O<2>,3|C<4>,4|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.6990	0.000	1	114.6990	0.000	1	114.6990	0.000	1	116.6575	7.671	2	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H)	C[3,5,6](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5,6]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	115.2980	0.000	1	115.2980	0.000	1	114.4459	1.107	8	114.4937	0.942	10	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]CH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]C)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]CH)(H){1|C<3>,2|C<4>,6|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]C[5]HH)(C[6]C[6]CH){3|C<4>,4|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	113.7080	0.000	1	113.7080	0.000	1	114.4459	1.107	8	114.4937	0.942	10	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]H)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<2>,3|C<4>,5|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.6360	1.404	4	114.6360	1.972	4	114.4459	1.107	8	114.4937	0.942	10	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[5]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]CH)(H)	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]CH)(H){1|O<1>,3|C<4>,5|H<1>}	C[3,5,6](C[3,5]C[3,6]C[5]S)(C[3,6]C[3,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]CH){1|O<1>,2|C<4>,5|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.0085	0.182	2	114.0085	0.033	2	114.4459	1.107	8	114.4937	0.942	10	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[5]-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]O[6]2)(C[6]C[6]CH)(H)	C[3,5,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]O[6]2)(C[5,6]C[5]C[6]H)(C[5]C[5]HO)	H(C[3,6]C[3,5,6]C[3,6]C[6])	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]O[6]2)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C[3,5,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]O[6]2)(C[5,6]C[5]C[6]H)(C[5]C[5]HO){1|C<2>,1|C<3>,2|C<4>,6|H<1>}	H(C[3,6]C[3,5,6]C[3,6]C[6])	114.6850	0.800	2	114.6850	0.641	2	114.6850	0.641	2	114.4937	0.942	10	115.3865	3.578	50	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:2:1:	4:4:3:1:	4:	C[3,5,6]-4:C[3,5]-4:O[6]-2:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H)	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)	H(C[3,6]C[3,5,6]C[3,5]O[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(O[6]C[6,6])(H){1|O<1>,1|O<2>,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]O[6]H)(C[5]O[5]O)(H){1|H<1>,2|C<4>}	H(C[3,6]C[3,5,6]C[3,5]O[6])	116.2480	0.000	1	116.2480	0.000	1	116.2480	0.000	1	116.2480	0.000	1	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:3:1:	4:4:2:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]C)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]C)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	113.3990	0.000	1	113.3990	0.000	1	113.7880	0.303	2	113.7880	0.303	2	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:3:1:	4:4:2:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:O[5]-2:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]O[5]H)(C[6]C[6]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.1770	0.000	1	114.1770	0.000	1	113.7880	0.303	2	113.7880	0.303	2	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H)	C[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)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H){1|Br<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[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>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.2550	0.000	1	114.2550	0.000	1	114.2550	0.000	1	114.2550	0.000	1	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:Si-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]Si)(C[6]C[6]H)(H)	C[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)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]Si)(C[6]C[6]H)(H){1|O<1>,2|C<4>,2|H<1>}	C[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>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	115.1975	0.025	2	115.1975	0.001	2	115.1975	0.001	2	115.1975	0.001	2	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H)	C[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]HH)(CHO)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]O)(H){1|N<3>,2|C<3>,3|H<1>}	C[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]HH)(CHO){1|O<1>,1|S<4>,3|C<3>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H)	C[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]HN)(CCHH)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C[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]HN)(CCHH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	116.1810	0.000	1	116.1810	0.000	1	116.1810	0.000	1	116.1810	0.000	1	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	3:4:4:3:	4:	C[3,5]-4:C[3,6]-4:C[6]-4:H-1:	C[5,6a]-3:C[3,6]-4:C[3,6]-4:C[5]-3:	C[3,6]-4:	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(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[3,6]C[3,5]C[3,6]C[6])	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H){1|N<2>,3|C<3>,4|H<1>}	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[3,6]C[3,5]C[3,6]C[6])	111.2793	1.268	4	111.2793	1.608	4	111.2793	1.608	4	111.2793	1.608	4	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]O)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H)	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)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]O)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|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>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	109.8750	0.000	1	109.8750	0.000	1	112.2670	4.297	3	112.2670	4.297	3	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(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[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[5,5,6]C[3,5]H)(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,3|H<1>}	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[3,6]C[3,5,6]C[3,5]C[6])	113.4630	0.110	2	113.4630	0.012	2	112.2670	4.297	3	112.2670	4.297	3	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	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)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,1|N<3>,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>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	113.3705	0.337	2	113.3705	0.114	2	113.3705	0.114	2	113.3705	0.114	2	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5,6a]-3:C-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5,6a]C)(C[6]C[5,6]HH)(H)	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[6]N[5])(C[3,5]C[3,5,6]C[5,6a]C)(C[6]C[5,6]HH)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[3,5](C[3,5,6]C[3,6]C[6]N[5])(C[3,6]C[3,5,6]C[6]H)(C[5,6a]C[5,6a]C[6a])(CCHH){2|C<4>,3|C<3>,5|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	115.2860	0.000	1	115.2860	0.000	1	115.2860	0.000	1	113.5352	2.377	6	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]CH)(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[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]CH)(H){1|C<3>,2|C<4>,6|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[3,6]C[3,5,6]C[3,5]C[6])	113.6900	0.000	1	113.6900	0.000	1	113.6900	0.000	1	113.5352	2.377	6	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]HH)(H)	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)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	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>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	112.0955	2.029	2	112.0955	4.116	2	113.0588	2.629	4	113.5352	2.377	6	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:S-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]CH)(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]O)(SC[6a]OO)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]S)(C[6]C[6]CH)(H){1|O<1>,3|C<4>,5|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>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.0220	0.246	2	114.0220	0.061	2	113.0588	2.629	4	113.5352	2.377	6	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(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[5,6]C[5]C[6]O[6])(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5,6]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|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[5,6]C[5]C[6]O[6])(H){1|C<3>,5|C<4>,8|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	115.3190	0.000	1	115.3190	0.000	1	115.3190	0.000	1	115.1913	1.172	6	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(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]HO)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CC)(H){1|C<3>,1|O<2>,2|C<4>,5|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]HO)(H){1|C<3>,4|C<4>,4|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.7020	0.000	1	114.7020	0.000	1	115.1658	1.460	5	115.1913	1.172	6	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(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]CO)(H)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]H)(C[6]C[6]CH)(H){1|O<2>,4|C<4>,5|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]CO)(H){4|C<4>,6|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	115.2818	1.363	4	115.2818	1.856	4	115.1658	1.460	5	115.1913	1.172	6	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,4|H<1>}	C[3,5](C[3,5,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	113.4230	0.000	1	113.4230	0.000	1	112.9260	0.494	2	112.9260	0.494	2	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H)	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]HH)(CCH)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,5|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]HH)(CCH){1|S<4>,2|C<4>,3|H<1>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	112.4290	0.000	1	112.4290	0.000	1	112.9260	0.494	2	112.9260	0.494	2	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]B[6]HH)(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]P[5]HH)(CH3)	H(C[3,6]C[3,5,6]C[3,5]C[6])	C[3,6](C[3,5,6]C[3,5]C[5]C[6])(C[3,5]C[3,5,6]C[5]C)(C[6]B[6]HH)(H){1|P<4>,2|H<1>,2|O<2>,3|C<3>}	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]P[5]HH)(CH3){1|B<4>,1|C<3>,2|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,5,6]C[3,5]C[6])	114.9060	0.000	1	114.9060	0.000	1	114.9060	0.000	1	114.9060	0.000	1	113.7760	3.091	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:2:3:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:O[3]-2:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])(C[6]C[6]C)	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){1|C<3>,4|C<4>}	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])(C[6]C[6]C){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	121.6267	1.201	3	120.3440	7.543	4	120.3440	7.543	4	120.3440	7.543	4	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:2:3:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:O[3]-2:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])(C[6]C[6]C)	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){1|C<3>,4|C<4>}	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])(C[6]C[6]C){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	116.4960	0.000	1	120.3440	7.543	4	120.3440	7.543	4	120.3440	7.543	4	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[5,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H)	C[3,6,6](C[3,6]C[6]O[3]H)(C[5,6]C[6]O[5]2)(C[6,6]C[6]2C)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H){2|H<1>,2|O<2>,4|C<4>}	C[3,6,6](C[3,6]C[6]O[3]H)(C[5,6]C[6]O[5]2)(C[6,6]C[6]2C)(O[3]C[3,6]){1|O<1>,4|C<4>,6|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	132.2350	0.000	1	132.2350	0.000	1	132.2350	0.000	1	117.3544	16.344	16	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H)	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]2O)(C[6]C[6,6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]2O)(C[6]C[6,6]HH)(O[3]C[3,6]){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	117.0590	0.000	1	117.0590	0.000	1	117.0590	0.000	1	117.3544	16.344	16	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){1|C<3>,5|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6]){1|C<3>,1|N<2>,1|O<1>,1|O<2>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	116.0000	0.000	1	116.6725	0.382	8	116.6725	0.382	8	117.3544	16.344	16	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){1|C<3>,5|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6]){1|C<3>,1|O<2>,2|O<1>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	116.0090	0.144	2	116.6725	0.382	8	116.6725	0.382	8	117.3544	16.344	16	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){6|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6]){1|C<3>,1|O<1>,2|O<2>,3|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	117.1780	0.315	4	116.6725	0.382	8	116.6725	0.382	8	117.3544	16.344	16	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){6|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6,6]C[6]2C)(O[3]C[3,6]){1|C<3>,1|O<1>,3|C<4>,3|O<2>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	116.6500	0.000	1	116.6725	0.382	8	116.6725	0.382	8	117.3544	16.344	16	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[6,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[3,6]O)(H)	C[3,6,6](C[6,6]C[3,6]C[6]O)(C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[3,6]O)(H){2|H<1>,2|O<2>,4|C<4>}	C[3,6,6](C[6,6]C[3,6]C[6]O)(C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6]){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	116.1820	0.000	1	116.1820	0.000	1	116.7470	0.638	2	117.3544	16.344	16	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[6,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6,6]O)(H)	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6,6]O)(H){2|C<3>,2|H<1>,3|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6]){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	117.3120	0.000	1	117.3120	0.000	1	116.7470	0.638	2	117.3544	16.344	16	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[6,6]-4:C[6,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]C[6,6]C)(H)	C[3,6,6](C[6,6]C[6,6]C[6]C)2(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]C[6,6]C)(H){3|C<3>,5|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]C)2(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.3757	0.262	4	115.3757	0.069	4	115.3757	0.069	4	117.3544	16.344	16	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:4:1:	4:3:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:C[3x6]-3:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[3x6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[6]O[3]H)(C[3x6]C[6,6]2)(C[6]C[6,6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[3x6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]HH)(H){1|C<3>,2|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[6]O[3]H)(C[3x6]C[6,6]2)(C[6]C[6,6]HH)(O[3]C[3,6]){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.4270	0.000	1	115.4270	0.000	1	115.4270	0.000	1	115.4270	0.000	1	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:C[6,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]N[6]HH)(H)	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]O[6]C)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]N[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[3,6]C[6]O[3]H)(C[6,6]C[6]O[6]C)(C[6]C[6]HH)(O[3]C[3,6]){1|C<4>,1|N<3>,6|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.8380	0.000	1	115.8380	0.000	1	115.8380	0.000	1	115.8730	0.004	3	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:C[6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[6]O[3]H)(C[6]C[5a,6]HH)(C[6,6]C[6]2C)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]HH)(H){1|C<3>,3|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[6]O[3]H)(C[6]C[5a,6]HH)(C[6,6]C[6]2C)(O[3]C[3,6]){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.8330	0.000	1	115.8330	0.000	1	115.8330	0.000	1	115.8730	0.004	3	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C[6]-4:H-1:	C[5,6,6]-4:C[6,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6,6]C[6,6]O[3])(O[3]C[3,6,6])(C[6]C[6]HO)(H)	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[5,6,6]C[6,6]O[3])(O[3]C[3,6,6])(C[6]C[6]HO)(H){1|C<3>,1|H<1>,5|C<4>}	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){2|C<4>,3|C<3>,3|O<2>,7|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.9480	0.000	1	115.9480	0.000	1	115.9480	0.000	1	115.8730	0.004	3	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:3:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6]C[5])(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[5,6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[3]C[3,6]){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	118.3820	0.000	1	118.3820	0.000	1	118.3820	0.000	1	117.6810	0.983	2	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:3:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[3,6]C[6,6]H)(C[3,6]C[5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[5,6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	C[3,6,6](C[6,6]C[3,6]C[6,6]H)(C[3,6]C[5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6]){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	116.9800	0.000	1	116.9800	0.000	1	116.9800	0.000	1	117.6810	0.983	2	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:3:4:1:	4:3:4:3:	4:	C[3,6,6]-4:N[3,6]-3:C[6]-4:H-1:	C[3,6]-4:N[3,6]-3:C[6]-4:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6,6]N[3,6]C[6]2)(N[3,6]C[3,6,6]C[6])(C[6]O[6]HH)(H)	C[3,6,6](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6]C[6]HH)(C[6]O[6]O)	H(C[3,6]C[3,6,6]N[3,6]C[6])	C[3,6](C[3,6,6]N[3,6]C[6]2)(N[3,6]C[3,6,6]C[6])(C[6]O[6]HH)(H){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C[3,6,6](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6]C[6]HH)(C[6]O[6]O){1|O<2>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]N[3,6]C[6])	116.7040	0.000	1	116.7040	0.000	1	116.7040	0.000	1	116.7040	0.000	1	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	3:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-3:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[3x6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[4x6]C[6])(C[3,6]C[6]O[3]H)(C[6]O[6]CC)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[3x6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|O<2>,5|C<4>}	C[3,6,6](C[6,6]C[4x6]C[6])(C[3,6]C[6]O[3]H)(C[6]O[6]CC)(O[3]C[3,6]){1|C<3>,3|C<4>,3|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.8032	0.130	4	115.8032	0.017	4	115.8032	0.017	4	115.8032	0.017	4	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:3:4:2:	4:	C[3,6,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6])(C[6]O[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[5,6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6])(C[6]O[6]HH)(O[3]C[3,6]){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	117.3540	0.000	1	117.3540	0.000	1	117.8547	0.198	3	117.3602	1.110	4	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:3:4:2:	4:	C[3,6,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6])(C[6]O[6]HO)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[5,6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6])(C[6]O[6]HO)(O[3]C[3,6]){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	118.1050	0.141	2	118.1050	0.020	2	117.8547	0.198	3	117.3602	1.110	4	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:3:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[6,6]-3:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,5|C<4>}	C[3,6,6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,3|C<3>,4|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.8770	0.000	1	115.8770	0.000	1	115.8770	0.000	1	117.3602	1.110	4	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:3:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[3,6,6]C[6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6]){1|O<2>,3|H<1>,5|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	116.1690	0.000	1	116.1690	0.000	1	116.1690	0.000	1	116.1690	0.000	1	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]2O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[3,6]O[3])	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	C[3,6,6](C[3,6,6]C[3,6]2O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,2|O<2>,4|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[3,6]O[3])	116.8730	0.000	1	116.8730	0.000	1	117.2017	3.515	3	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[5,6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[3,6]O[3])	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	C[3,6,6](C[3,6,6]C[3,6]C[5,6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,2|O<2>,4|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[3,6]O[3])	119.2190	0.000	1	119.2190	0.000	1	117.2017	3.515	3	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[3,6]O[3])	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|C<3>,1|O<2>,5|C<4>}	C[3,6,6](C[3,6,6]C[3,6]C[6]O[3])(C[3,6]C[3,6]O[3]H)(C[6,6]C[6,6]C[6]C)(O[3]C[3,6]){1|C<3>,1|O<1>,1|O<2>,3|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[3,6]O[3])	115.5130	0.000	1	115.5130	0.000	1	117.2017	3.515	3	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(C[3x6]C[4x6]C[6,6]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6]C[3x6]O[3]H)(C[6,6]C[3x6]C[6]H)(C[6,6]C[6,6]C[6]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[3x6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(C[3x6]C[4x6]C[6,6]H)(O[3]C[3,6,6])(H){3|H<1>,3|O<2>,5|C<4>}	C[3,6,6](C[3,6]C[3x6]O[3]H)(C[6,6]C[3x6]C[6]H)(C[6,6]C[6,6]C[6]H)(O[3]C[3,6]){1|C<3>,5|H<1>,7|C<4>}	H(C[3,6]C[3,6,6]C[3x6]O[3])	116.1810	0.000	1	116.1810	0.000	1	116.1810	0.000	1	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[5,6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H){1|C<3>,4|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(O[3]C[3,6]){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	116.6000	0.000	1	116.6000	0.000	1	116.6000	0.000	1	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6,6]C[6,6]C[6]H)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6]2C)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6,6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6,6]C[6,6]C[6]H)(O[3]C[3,6,6])(H){1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[3,6,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6]2C)(C[6]C[6]HH)(O[3]C[3,6]){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[6,6]O[3])	115.6460	0.280	2	115.6460	0.078	2	115.6460	0.078	2	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,2|O<2>,4|C<4>}	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[3,6]C[3,6]C[3]O[3])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<2>,5|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	114.9450	0.000	1	114.9450	0.000	1	114.9450	0.000	1	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[5,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6,6]C[5,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[3,6]C[5]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[3,6,6]C[5,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,2|O<2>,4|C<4>}	C[3,6,6](C[3,6,6]C[3,6]C[6,6]O[3])(C[5,6]C[3,6]C[5]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|S<3>,2|O<2>,5|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	119.4440	0.000	1	119.4440	0.000	1	119.4440	0.000	1	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[3,6]HO)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[3,6]C[6,6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[3,6]HO)(O[3]C[3,6,6])(H){1|O<2>,3|H<1>,4|C<4>}	C[3,6,6](C[6,6]C[3,6]C[6,6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6]){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.6590	0.000	1	115.6590	0.000	1	115.7246	0.221	8	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[3,6]HO)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[3,6]C[6]O)(C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[3,6]HO)(O[3]C[3,6,6])(H){2|H<1>,2|O<2>,4|C<4>}	C[3,6,6](C[6,6]C[3,6]C[6]O)(C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6]){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.3700	0.000	1	115.3700	0.000	1	115.7246	0.221	8	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[6,6]ClH)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[6,6]ClH)(O[3]C[3,6,6])(H){3|H<1>,5|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6]){1|Cl<1>,1|O<2>,3|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	116.2590	0.000	1	116.2590	0.000	1	115.7246	0.221	8	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){2|C<3>,3|C<4>,3|H<1>}	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.3875	0.845	2	115.6078	0.317	4	115.7246	0.221	8	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){3|H<1>,5|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6]){1|O<2>,3|C<4>,6|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.8280	0.209	2	115.6078	0.317	4	115.7246	0.221	8	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	116.0780	0.000	1	116.0780	0.000	1	115.7246	0.221	8	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[6,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[3,5,6]C[6]C)(C[6,6]C[5,6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H){2|C<3>,6|C<4>}	C[3,6,6](C[6,6]C[3,5,6]C[6]C)(C[6,6]C[5,6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.0890	0.133	2	115.0890	0.018	2	115.2297	0.091	7	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[6,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,6|C<4>}	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<1>,5|H<1>,6|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	114.8370	0.000	1	115.2638	0.154	4	115.2297	0.091	7	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[6,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,6|C<4>}	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){5|C<4>,8|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.0520	0.000	1	115.2638	0.154	4	115.2297	0.091	7	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[6,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H){1|H<1>,3|C<3>,4|C<4>}	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){2|C<3>,3|C<4>,6|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.5830	0.180	2	115.2638	0.154	4	115.2297	0.091	7	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[6,6]-4:C[3,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H)	C[3,6,6](C[6,6]C[5a,6,6]C[6]C)(C[6,6]C[5,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[6]O[3])	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H){1|H<1>,3|C<3>,4|C<4>}	C[3,6,6](C[6,6]C[5a,6,6]C[6]C)(C[6,6]C[5,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6]){1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[6]O[3])	115.3750	0.000	1	115.3750	0.000	1	115.2297	0.091	7	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:2:1:	4:4:4:2:	4:	C[5,6,6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:C[6,6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(H)	C[3,6,6](C[3,6]C[5,6,6]O[3]H)(C[6,6]C[5,6,6]C[6]H)(C[6,6]C[6,6]C[6]H)(O[3]C[3,6])	H(C[3,6]C[3,6,6]C[5,6,6]O[3])	C[3,6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(H){2|O<2>,3|H<1>,6|C<4>}	C[3,6,6](C[3,6]C[5,6,6]O[3]H)(C[6,6]C[5,6,6]C[6]H)(C[6,6]C[6,6]C[6]H)(O[3]C[3,6]){1|C<3>,5|H<1>,7|C<4>}	H(C[3,6]C[3,6,6]C[5,6,6]O[3])	116.6490	0.228	2	116.6490	0.052	2	116.6490	0.052	2	115.9912	1.312	26	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6,6]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6,6]C[6,6]O)(C[6a]C[6a]2)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6,6]C[6,6]O)(C[6a]C[6a]2){4|C<3>,5|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.0110	1.846	2	114.0110	3.406	2	114.0110	3.406	2	114.0110	3.406	2	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[5,6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H)	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H){1|H<1>,1|O<2>,4|C<4>}	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H){1|O<1>,3|O<2>,4|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.8470	0.000	1	114.8470	0.000	1	114.8470	0.000	1	116.1917	0.460	12	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(H){2|H<1>,5|C<3>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	116.4305	0.421	10	116.4305	0.177	10	116.4305	0.177	10	116.1917	0.460	12	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6,6]-4:C[6,6a]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H)	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H)	H(C[3,6]C[3,6,6]C[6,6a]C[3,6])	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[6,6]C[6,6]HH)(H){2|H<1>,5|C<3>}	H(C[3,6]C[3,6,6]C[6,6a]C[3,6])	115.1480	0.000	1	115.1480	0.000	1	115.1480	0.000	1	116.1917	0.460	12	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[6,6]-4:C[3,6]-4:C[3,6]-4:C[6a]-3:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[3,6,6](C[6,6]C[6,6]C[6a]O)(C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2){5|H<1>,6|C<3>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	115.8656	0.401	11	115.8656	0.161	11	115.8656	0.161	11	115.8656	0.161	11	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|C<3>,3|C<4>,6|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]C[5]H)(C[6]C[6]HH){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	115.5940	0.000	1	115.5940	0.000	1	117.3398	1.757	6	117.0273	2.148	7	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	116.9500	0.000	1	116.9500	0.000	1	117.3398	1.757	6	117.0273	2.148	7	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	117.6110	0.672	2	117.6110	0.451	2	117.3398	1.757	6	117.0273	2.148	7	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]O[5]H)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	118.1365	1.928	2	118.1365	3.718	2	117.3398	1.757	6	117.0273	2.148	7	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6]C[6,6]HO)(C[6]C[6]HH)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H){1|O<2>,4|C<4>,6|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6]C[6,6]HO)(C[6]C[6]HH){1|O<1>,3|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	115.1520	0.000	1	115.1520	0.000	1	115.1520	0.000	1	117.0273	2.148	7	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3,6,6](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(C[6,6]C[6]2C)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.2860	0.000	1	114.2860	0.000	1	114.2860	0.000	1	114.2970	0.000	2	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[5,6,6]-4:C[3,6]-4:C[3,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H)	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,6,6](C[5,6,6]C[5,6]C[5]C[6])(C[3,6]C[3,6]C[6]H)2(H){1|O<1>,3|O<2>,4|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.3080	0.000	1	114.3080	0.000	1	114.3080	0.000	1	114.2970	0.000	2	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:2:	4:	C[3,6]-4:C[3,6,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6]-4:O[6]-2:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6a]2O[6])(O[6]C[6])	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[3,6,6](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6a]2O[6])(O[6]C[6]){1|C<4>,5|H<1>,7|C<3>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	113.6710	0.000	1	113.6710	0.000	1	113.6710	0.000	1	113.6710	0.000	1	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:C[6,6]-3:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2)	H(C[3,6]C[3,6,6]C[3]C[6])	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[3]C[6])	114.8650	0.000	1	114.8650	0.000	1	114.8650	0.000	1	114.3973	0.192	3	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,6]-4:C[3,6,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6]-4:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]C[5a]C[6])(C[3,6,6]C[3,6]C[6]2)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[5a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6]C[3,6,6]C[5a]C[6])(C[3,6,6]C[3,6]C[6]2)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,2|N<3>,5|H<1>}	C[3,6,6](C[3,6]C[3,6]C[5a]C[6])(C[3,6]C[3,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]H){2|C<3>,2|N<3>,7|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.1635	0.238	2	114.1635	0.057	2	114.1635	0.057	2	114.3973	0.192	3	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<2>,4|H<1>,6|C<4>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]C[5]H)(C[6]C[6]CC){6|C<4>,7|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	112.9800	0.000	1	113.3490	0.272	2	113.3490	0.272	2	114.4828	2.443	5	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[5,6]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){5|H<1>,6|C<4>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[5,6]C[5,6]C[5]H)(C[6]C[6]CC){6|C<4>,7|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	113.7180	0.000	1	113.3490	0.272	2	113.3490	0.272	2	114.4828	2.443	5	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6]C[6,6]HO)(C[6]C[6]HH)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[3,6,6](C[3,6]C[3,6]C[6]H)2(C[6]C[6,6]HO)(C[6]C[6]HH){1|O<1>,3|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.5640	0.000	1	114.5640	0.000	1	114.5640	0.000	1	114.4828	2.443	5	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[5,6]-4:C[3,6]-4:C[3]-4:C[6,6]-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H)	C[3,6,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2C)	H(C[3,6]C[3,6,6]C[3]C[6])	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H){1|C<3>,3|H<1>,4|C<4>}	C[3,6,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2C){1|O<1>,1|O<2>,4|H<1>,6|C<4>}	H(C[3,6]C[3,6,6]C[3]C[6])	114.0710	0.000	1	114.0710	0.000	1	114.0710	0.000	1	114.4828	2.443	5	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-4:C[5,6,6]-4:C[3,6]-4:C[3]-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[5,6,6]C[5,6]2H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	H(C[3,6]C[3,6,6]C[3]C[6])	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[5,6,6]C[5,6]2H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	H(C[3,6]C[3,6,6]C[3]C[6])	117.0810	0.000	1	117.0810	0.000	1	117.0810	0.000	1	114.4828	2.443	5	116.3110	4.743	105	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:2:1:	4:3:2:1:	4:	C[6,6a]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6,6a]C[6a])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[6,6a]C[3,6]O[3])	C[3,6](C[6,6a]C[6,6,6a]C[6a])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|O<2>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]O[3])	116.3830	0.048	2	116.3830	0.002	2	116.3830	0.002	2	116.3830	0.002	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:2:1:	4:4:2:1:	4:	C[5,6]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|N<3>,1|O<2>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[5,6]O[3])	117.2340	0.178	2	117.2340	0.032	2	117.2340	0.032	2	116.9020	0.158	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:2:1:	4:4:2:1:	4:	C[6,6a]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	H(C[3,6]C[6,6a]C[3,6]O[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){1|H<1>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]O[3])	116.5740	0.000	1	116.5740	0.000	1	116.5740	0.000	1	116.9020	0.158	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:2:1:	4:4:2:1:	4:	C[6,6a]-3:C[3,6]-4:O[3]-2:H-1:	C[4,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6,6a]C[6a])(C[3,6]C[4,6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[4,6]C[4,6,6]C[4]H)(C[3,6]C[6,6a]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[6,6a]C[3,6]O[3])	C[3,6](C[6,6a]C[6,6,6a]C[6a])(C[3,6]C[4,6]O[3]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[4,6]C[4,6,6]C[4]H)(C[3,6]C[6,6a]O[3]H)(O[3]C[3,6])(H){1|H<1>,4|C<3>}	H(C[3,6]C[6,6a]C[3,6]O[3])	116.5660	0.000	1	116.5660	0.000	1	116.5660	0.000	1	116.9020	0.158	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:3:1:	3:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H){1|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C)(H){1|H<1>,4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	116.3620	0.686	2	116.3620	0.470	2	116.3620	0.470	2	116.3620	0.470	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:3:1:	4:3:4:1:	4:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	H(C[3,6]C[6,6a]C[3,6]N[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){2|C<3>,2|H<1>}	H(C[3,6]C[6,6a]C[3,6]N[3])	116.7600	0.359	2	116.7600	0.129	2	122.6047	102.545	3	122.6047	102.545	3	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:3:1:	4:3:4:1:	4:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]N[6]CH)(H)	H(C[3,6]C[6,6a]C[3,6]N[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]N[6]CH)(H){3|C<3>}	H(C[3,6]C[6,6a]C[3,6]N[3])	134.2940	0.000	1	134.2940	0.000	1	122.6047	102.545	3	122.6047	102.545	3	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:3:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6,6a]N[3]H)(C[6]C[6a]C[6]H)(N[3]C[3,6]S)(H)	H(C[3,6]C[6,6a]C[3,6]N[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]N[3]H)(C[6]C[6a]C[6]H)(N[3]C[3,6]S)(H){1|H<1>,5|C<3>}	H(C[3,6]C[6,6a]C[3,6]N[3])	116.7340	0.000	1	116.7340	0.000	1	116.7340	0.000	1	116.7340	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	3:4:4:1:	4:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H)	H(C[3,6]C[5a,6]C[3,6]C[3])	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){6|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	H(C[3,6]C[5a,6]C[3,6]C[3])	116.5850	0.000	1	116.5850	0.000	1	116.5850	0.000	1	115.7282	0.205	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	3:4:4:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){6|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.2970	0.000	1	115.2970	0.000	1	115.2970	0.000	1	115.7282	0.205	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	3:4:4:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]BrC)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]BrC)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]BrC)(H){1|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]BrC)(H){1|H<1>,4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.5915	0.173	2	115.5915	0.030	2	115.6217	0.021	4	115.7282	0.205	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	3:4:4:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,6|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,6|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.6520	0.167	2	115.6520	0.028	2	115.6217	0.021	4	115.7282	0.205	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:3:1:	4:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H)	H(C[3,6]C[5a,6]C[3,6]C[3])	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|Cl<1>,1|N<2>,2|C<3>}	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H){1|N<2>,1|N<3>}	H(C[3,6]C[5a,6]C[3,6]C[3])	116.2920	0.206	2	116.2920	0.043	2	116.2920	0.043	2	117.2452	1.306	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]B[5]H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]B[5]H)(H){1|H<1>,1|O<1>,2|C<3>,3|O<2>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H){2|C<3>,2|O<2>}	H(C[3,6]C[6,6a]C[3,6]C[3])	117.0250	0.000	1	117.0250	0.000	1	117.7506	0.907	7	117.2452	1.306	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){2|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	119.6310	0.000	1	119.6310	0.000	1	117.7506	0.907	7	117.2452	1.306	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|H<1>,1|O<2>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H){2|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	117.2710	0.000	1	117.2710	0.000	1	117.7506	0.907	7	117.2452	1.306	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|F<1>,1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	117.9100	0.270	2	117.8630	0.043	3	117.7506	0.907	7	117.2452	1.306	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|H<1>,1|O<2>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	117.7690	0.000	1	117.8630	0.043	3	117.7506	0.907	7	117.2452	1.306	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|H<1>,1|N<3>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H){1|S<4>,2|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	116.7380	0.000	1	116.7380	0.000	1	117.7506	0.907	7	117.2452	1.306	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:C[3]-4:N[6]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]C)(C[3,6]C[3]N[6]H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]C)(C[3,6]C[3]N[6]H)(H){2|H<1>,5|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H){1|O<1>,4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.6140	0.000	1	115.6140	0.000	1	115.6140	0.000	1	117.2452	1.306	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:3:3:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N)(C[3]C[3,6]CH)(H){1|N<2>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO){1|H<1>,2|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.6070	0.091	2	115.6070	0.008	2	115.6070	0.008	2	115.6070	0.008	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:4:1:	4:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	H(C[3,6]C[5a,6]C[3,6]C[3])	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,6|C<3>}	H(C[3,6]C[5a,6]C[3,6]C[3])	115.1600	0.000	1	115.1600	0.000	1	115.6990	0.581	2	115.6490	0.360	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:4:1:	4:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[5a,6]C[5a,6]N[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	H(C[3,6]C[5a,6]C[3,6]C[3])	C[3,6](C[5a,6]C[5a,6]N[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,2|C<4>,5|C<3>}	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,1|N<3>,5|C<3>}	H(C[3,6]C[5a,6]C[3,6]C[3])	116.2380	0.000	1	116.2380	0.000	1	115.6990	0.581	2	115.6490	0.360	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:4:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.2310	0.844	3	115.2310	0.712	3	115.4806	0.563	5	115.6490	0.360	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:4:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){2|C<3>,2|H<1>}	H(C[3,6]C[6,6a]C[3,6]C[3])	116.2790	0.000	1	116.2790	0.000	1	115.4806	0.563	5	115.6490	0.360	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:4:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H){1|N<2>,2|H<1>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.4310	0.000	1	115.4310	0.000	1	115.4806	0.563	5	115.6490	0.360	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:4:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H){1|N<3>,2|H<1>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.9880	0.000	1	115.9880	0.000	1	115.9880	0.000	1	115.6490	0.360	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:4:1:	4:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H){1|C<4>,3|H<1>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H){2|H<1>,4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.8505	0.264	2	115.8505	0.070	2	115.8505	0.070	2	115.6490	0.360	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:4:3:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:N[6]-3:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N[6])(C[3]C[3,6]Cl2)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(N[6]C[6]2)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N[6])(C[3]C[3,6]Cl2)(H){2|C<3>,3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(N[6]C[6]2){2|C<3>,2|C<4>,6|H<1>}	H(C[3,6]C[6,6a]C[3,6]C[3])	116.1475	1.562	2	116.1475	2.440	2	116.1475	2.440	2	116.1475	2.440	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	3:4:4:1:	4:4:4:4:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH){2|C<3>,2|H<1>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.1800	0.000	1	115.1800	0.000	1	115.1800	0.000	1	115.1800	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:2:3:1:	4:3:4:2:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6a]-3:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[6]O[3])(O[3]C[3,6])(C[6]C[6]H)(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6a]C[6a]2)(C[6]C[6]HH)(O[3]C[3,6])	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6a]C[6]O[3])(O[3]C[3,6])(C[6]C[6]H)(H){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]O[3]H)(C[6a]C[6a]2)(C[6]C[6]HH)(O[3]C[3,6]){4|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.7630	0.000	1	116.7630	0.000	1	116.7630	0.000	1	116.7630	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:2:3:1:	4:4:2:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	117.4390	0.000	2	117.4730	0.003	3	117.4730	0.003	3	116.7538	0.550	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:2:3:1:	4:4:2:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,4|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	117.5410	0.000	1	117.4730	0.003	3	117.4730	0.003	3	116.7538	0.550	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:2:3:1:	4:4:2:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.6000	0.000	1	117.6000	0.000	1	116.4078	0.481	5	116.7538	0.550	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:2:3:1:	4:4:2:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CC)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,4|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CC)(O[3]C[3,6])(H){1|C<4>,1|H<1>,1|O<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.2625	0.227	2	116.2625	0.052	2	116.4078	0.481	5	116.7538	0.550	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:2:3:1:	4:4:2:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|N<3>,1|O<1>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.9570	0.034	2	115.9570	0.001	2	116.4078	0.481	5	116.7538	0.550	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:2:3:1:	4:4:2:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[5,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H)	C[3,6](C[5,6,6]C[5,6,6]C[3,6]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[5,6,6]C[5,6,6]C[3,6]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	117.0850	0.110	2	117.0850	0.012	2	117.0850	0.012	2	116.7538	0.550	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:2:3:1:	4:4:2:1:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H)	C[3,6](C[5,6]C[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[5,6]C[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	115.6640	0.000	1	115.6640	0.000	1	115.6640	0.000	1	116.7538	0.550	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:2:3:1:	4:4:2:4:	4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3){1|C<3>,1|O<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	117.2110	0.000	1	117.2110	0.000	1	117.2110	0.000	1	117.2110	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	3:4:2:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[6,6a]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[3,6](C[6,6a]C[6,6,6a]C[6a])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|O<2>,3|C<3>}	C[3,6](C[6,6a]C[6,6,6a]C[6a])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	117.1455	0.083	2	117.1455	0.007	2	117.1455	0.007	2	117.1455	0.007	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:3:2:1:	4:	C[3,6]-4:C[6,6]-3:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H){1|H<1>,1|N<3>,3|C<3>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H){1|H<1>,1|N<3>,3|C<3>}	H(C[3,6]C[3,6]C[6,6]O[3])	117.1195	0.226	2	117.1195	0.051	2	117.1195	0.051	2	117.1195	0.051	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:3:2:4:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]O)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]O)(O[3]C[3,6])(H){1|O<1>,3|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CH3){1|H<1>,1|O<1>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	116.2235	0.117	4	116.2235	0.014	4	116.2235	0.014	4	116.2235	0.014	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:3:3:3:	4:	C[3,6]-4:N[3]-3:O[6]-2:H-1:	C[3,6]-4:C[6]-3:C[6a]-3:N[3]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[6]N[3])(N[3]C[3,6]H)(O[6]C[6,6a])(H)	C[3,6](C[3,6]N[3]O[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[3]C[3,6]H)	H(C[3,6]C[3,6]N[3]O[6])	C[3,6](C[3,6]C[6a]C[6]N[3])(N[3]C[3,6]H)(O[6]C[6,6a])(H){1|O<1>,4|C<3>}	C[3,6](C[3,6]N[3]O[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[3]C[3,6]H){2|H<1>,4|C<3>}	H(C[3,6]C[3,6]N[3]O[6])	114.1620	0.000	1	114.1620	0.000	1	114.1620	0.000	1	114.1620	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6,6]-3:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H)	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H){1|C<3>,2|H<1>,4|C<4>}	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(H){1|C<3>,2|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	116.3970	0.000	1	116.3970	0.000	1	116.3970	0.000	1	119.3344	6.516	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]O)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,5,6]CH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]O)(O[3]C[3,6])(H){1|H<1>,4|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,5,6]CH)(O[3]C[3,6])(H){1|O<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	116.8880	0.093	2	116.8880	0.009	2	120.7967	5.878	9	119.3344	6.516	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(C[3,6]C[3,6]C[6]O[3])	121.4580	0.849	4	121.9134	1.288	7	120.7967	5.878	9	119.3344	6.516	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<1>}	H(C[3,6]C[3,6]C[6]O[3])	123.2580	0.605	2	121.9134	1.288	7	120.7967	5.878	9	119.3344	6.516	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[3,6]C[3,6]C[6]O[3])	121.0460	0.000	1	121.9134	1.288	7	120.7967	5.878	9	119.3344	6.516	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[5,5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[4,6]O)(O[3]C[3,6])(H)	C[3,6](C[5,5,6]C[4,5,5,6]C[5]N[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[4,6]O)(O[3]C[3,6])(H){1|H<1>,1|N<3>,3|C<4>}	C[3,6](C[5,5,6]C[4,5,5,6]C[5]N[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<1>,2|H<1>,6|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	117.2650	0.000	1	117.2650	0.000	1	117.2650	0.000	1	119.3344	6.516	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[3,6]C[5]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(H){1|H<1>,2|C<4>,2|O<2>}	C[3,6](C[5,6]C[3,6]C[5]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.8325	0.483	2	116.8325	0.233	2	118.7872	3.852	5	119.3344	6.516	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6,6]O)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[5,6,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6,6]O)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	C[3,6](C[5,6]C[5,6,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	120.0903	1.104	3	120.0903	1.219	3	118.7872	3.852	5	119.3344	6.516	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5a,6]O)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[5a,6,6]C[6,6a]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5a,6]O)(O[3]C[3,6])(H){1|C<4>,3|C<3>}	C[3,6](C[6,6]C[5a,6,6]C[6,6a]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<1>,4|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	116.5210	0.000	1	116.5210	0.000	1	116.6255	0.022	2	119.3344	6.516	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|Br<1>,1|O<2>,3|C<4>}	C[3,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.7300	0.000	1	116.7300	0.000	1	116.6255	0.022	2	119.3344	6.516	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]O)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(CH3){1|C<3>,1|C<4>,2|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	116.9890	0.546	2	116.9890	0.298	2	116.7740	0.288	3	116.7740	0.288	3	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6,6]O)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6,6]O)(O[3]C[3,6])(H){2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])(CH3){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.3440	0.000	1	116.3440	0.000	1	116.7740	0.288	3	116.7740	0.288	3	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:2:1:	4:4:3:2:	4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:C[6]-4:C[6a]-3:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[6]O[3])(C[6]C[6,6]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(C[6a]C[6a]2)(O[3]C[3,6])	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6a]C[6]O[3])(C[6]C[6,6]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(C[6a]C[6a]2)(O[3]C[3,6]){1|C<4>,3|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	119.1800	0.000	1	119.1800	0.000	1	119.1800	0.000	1	119.1800	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:3:1:	4:3:4:1:	4:	C[3,6]-4:N[3]-3:C[6]-3:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]O)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	119.7340	0.000	1	119.7340	0.000	1	118.2855	4.196	2	118.2855	4.196	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:3:1:	4:3:4:1:	4:	C[3,6]-4:N[3]-3:C[6]-3:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]H)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]HH)(H){3|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	116.8370	0.000	1	116.8370	0.000	1	118.2855	4.196	2	118.2855	4.196	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	3:4:3:1:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	116.9530	0.334	2	116.9530	0.111	2	122.0083	76.725	3	122.0083	76.725	3	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	3:4:3:1:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]N[6]CH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6,6a]N[3]H)(N[3]C[3,6]S)(C[6]N[6]CH)(H){3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	132.1190	0.000	1	132.1190	0.000	1	122.0083	76.725	3	122.0083	76.725	3	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	3:4:4:3:	4:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:C[6a]-3:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H)	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6a]C[6a]2)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H){1|H<1>,8|C<3>}	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6a]C[6a]2){1|N<3>,3|H<1>,7|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	114.4350	0.000	1	114.4350	0.000	1	114.4350	0.000	1	114.4350	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:3:1:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	113.5590	0.000	1	113.5590	0.000	1	115.4750	7.342	2	115.4750	7.342	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:3:1:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]HH)(H){3|C<3>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]N[6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	117.3910	0.000	1	117.3910	0.000	1	115.4750	7.342	2	115.4750	7.342	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:3:3:	4:	C[3,6]-4:C[3]-3:C[6]-4:H-1:	C[3,6]-4:C[3]-3:C[6]-3:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.9930	0.000	1	113.9930	0.000	1	113.9930	0.000	1	113.9930	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:1:	4:	C[3,6]-4:C[6]-3:C[3]-4:H-1:	C[3,6]-4:N[6]-3:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H){1|C<4>,3|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H){1|C<4>,1|N<2>,4|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.1660	0.007	2	115.1660	0.000	2	115.1660	0.000	2	115.9253	1.288	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:1:	4:	C[3,6]-4:N[3,6]-3:Si[3,5]-4:H-1:	C[3,6]-4:N[3,6]-3:Si[3,5]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H)	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H)	H(C[3,6]Si[3,5]C[3,6]N[3,6])	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H){4|Si<4>,2|C<3>,4|C<4>}	C[3,6](C[3,6]Si[3,5]N[3,6]H)(N[3,6]C[6,6a]Si[3,5])(Si[3,5]N[3,6]C[5]2)(H){4|Si<4>,2|C<3>,4|C<4>}	H(C[3,6]Si[3,5]C[3,6]N[3,6])	115.3665	0.081	2	115.3665	0.007	2	115.3665	0.007	2	115.9253	1.288	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:1:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C[6a])(C[6]C[6,6a]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C[6a])(C[6]C[6,6a]HH)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C[6a])(C[6]C[6,6a]HH)(H){2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]C[6a])(C[6]C[6,6a]HH)(H){2|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[6]N[3])	116.4530	3.169	2	116.4530	10.044	2	116.2347	2.059	6	115.9253	1.288	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:1:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	116.1450	0.147	2	116.1255	0.036	4	116.2347	2.059	6	115.9253	1.288	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:1:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	116.1060	0.291	2	116.1255	0.036	4	116.2347	2.059	6	115.9253	1.288	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:1:	4:	C[3,6]-4:N[6]-3:C[3]-4:H-1:	C[3,6]-4:C[6]-3:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H)	H(C[3,6]C[3,6]C[3]N[6])	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H){1|C<4>,1|N<2>,4|C<3>}	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H){1|C<4>,3|C<3>}	H(C[3,6]C[3,6]C[3]N[6])	116.3155	1.101	2	116.3155	1.212	2	116.3155	1.212	2	115.9253	1.288	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:4:	4:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[6a]-3:C[3]-4:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6a]C[6a,6a]C[6a])(C[3]C[3,6]CH)(C[6]C[6]CH)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(H){2|C<4>,2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6a]C[6a,6a]C[6a])(C[3]C[3,6]CH)(C[6]C[6]CH){3|H<1>,5|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	114.9700	0.000	1	114.9700	0.000	1	114.9700	0.000	1	115.3587	0.180	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:4:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CHHO)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CH)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CHHO){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	115.5660	0.000	1	115.5660	0.000	1	115.4364	0.179	5	115.3587	0.180	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:4:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CO)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CCHH)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]CO)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	115.0670	0.000	1	115.0670	0.000	1	115.4364	0.179	5	115.3587	0.180	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:4:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3){1|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	115.8160	0.072	2	115.5163	0.272	3	115.4364	0.179	5	115.3587	0.180	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:3:4:4:	4:	C[3,6]-4:N[3]-3:C[6]-4:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]C)(N[3]C[3,6]S)(C[6]C[6]HH)(H){1|C<3>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(C[6]C[6]HH)(CH3){1|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	114.9170	0.000	1	115.5163	0.272	3	115.4364	0.179	5	115.3587	0.180	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:4:3:3:	4:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[3]H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[3]H)(H){2|C<4>,3|H<1>,5|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.3983	0.407	4	115.3983	0.166	4	115.3983	0.166	4	115.5489	0.157	9	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:4:3:3:	4:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:N[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(H){2|H<1>,5|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H){1|O<1>,2|H<1>,4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.6694	0.385	5	115.6694	0.148	5	115.6694	0.148	5	115.5489	0.157	9	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:3:4:1:	4:4:4:1:	4:	C[3,6]-4:C[6,6]-3:C[3]-4:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H)	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6,6]C[3])	114.1520	0.078	2	114.1520	0.006	2	114.1520	0.006	2	114.1520	0.006	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	3:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,1|C<4>,2|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>}	H(C[3,6]C[3,6]C[6]O[3])	115.7400	0.209	2	115.7400	0.044	2	115.7400	0.044	2	115.7520	0.061	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	3:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6a]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	116.0270	0.000	1	116.0270	0.000	1	116.0270	0.000	1	115.7520	0.061	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	3:4:2:1:	4:	C[4,6]-4:C[3,6]-4:O[3]-2:H-1:	C[6,6a]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[4,6]C[4,6,6]C[4]H)(C[3,6]C[6,6a]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[6,6a]C[6,6,6a]C[6a])(C[3,6]C[4,6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[4,6]O[3])	C[3,6](C[4,6]C[4,6,6]C[4]H)(C[3,6]C[6,6a]O[3]H)(O[3]C[3,6])(H){1|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6,6a]C[6a])(C[3,6]C[4,6]O[3]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[4,6]O[3])	115.5010	0.000	1	115.5010	0.000	1	115.5010	0.000	1	115.7520	0.061	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	3:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-3:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]C)(C[6]C[6]CO)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[6,6]O[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CC3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]C)(C[6]C[6]CO)(O[3]C[3,6])(H){1|C<3>,1|O<1>,1|O<2>}	C[3,6](C[6,6]C[6,6]O[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CC3){1|C<3>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	114.9820	0.000	1	114.9820	0.000	1	114.9820	0.000	1	114.9820	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:1:	4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,4|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	116.1450	0.000	1	115.5243	0.289	3	115.5243	0.289	3	116.3545	0.890	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:1:	4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.2140	0.000	2	115.5243	0.289	3	115.5243	0.289	3	116.3545	0.890	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CC)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CC)(O[3]C[3,6])(H){1|C<4>,1|H<1>,1|O<1>}	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	115.7910	0.058	2	115.7910	0.003	2	116.6028	0.788	5	116.3545	0.890	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	116.3470	0.000	1	116.3470	0.000	1	116.6028	0.788	5	116.3545	0.890	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	117.5425	0.009	2	117.5425	0.000	2	116.6028	0.788	5	116.3545	0.890	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:1:	4:	C[5,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[5,6,6]C[5,6,6]C[3,6]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H)	H(C[3,6]C[5,6,6]C[3,6]O[3])	C[3,6](C[5,6,6]C[5,6,6]C[3,6]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	C[3,6](C[3,6]C[5,6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,6]C[5,6,6]C[3,6]O[3])	116.1750	0.382	2	116.1750	0.146	2	116.1750	0.146	2	116.3545	0.890	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]C[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[3,6](C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[5,6]O[3])	117.9630	0.000	1	117.9630	0.000	1	117.9630	0.000	1	116.3545	0.890	11	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:4:	4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6,6]C[6]O[6]2)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHH)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6,6]C[6]O[6]2)(O[3]C[3,6])(H){1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHH){1|Br<1>,1|C<3>,2|O<2>}	H(C[3,6]C[3,6]C[6,6]O[3])	119.0820	0.000	1	119.0820	0.000	1	118.6252	13.235	5	117.5411	8.641	9	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:4:	4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6,6]C[6]O[6]2)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6,6]C[6]O[6]2)(O[3]C[3,6])(H){1|Br<1>,1|C<3>,1|O<1>,2|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO){1|C<3>,1|C<4>,2|O<2>}	H(C[3,6]C[3,6]C[6,6]O[3])	114.8820	0.000	2	118.5110	17.560	4	118.6252	13.235	5	117.5411	8.641	9	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:4:	4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6,6]C[6]O[6]2)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6,6]C[6]O[6]2)(O[3]C[3,6])(H){1|Br<1>,1|C<3>,1|O<1>,2|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CHHO){2|C<3>,2|O<2>}	H(C[3,6]C[3,6]C[6,6]O[3])	122.1400	0.000	2	118.5110	17.560	4	118.6252	13.235	5	117.5411	8.641	9	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|H<1>,1|O<1>,2|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CH3){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.5115	0.060	2	115.5115	0.004	2	116.2137	1.481	3	117.5411	8.641	9	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(CHHO)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(CHHO){2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.6180	0.000	1	117.6180	0.000	1	116.2137	1.481	3	117.5411	8.641	9	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:2:3:4:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:O[3]-2:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]O[6]O)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHO)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[6,6]O[6]O)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(CCHO){1|C<3>,1|C<4>,2|O<2>}	H(C[3,6]C[3,6]C[6,6]O[3])	116.1030	0.000	1	116.1030	0.000	1	116.1030	0.000	1	117.5411	8.641	9	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,5,6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,5,6]CH)(O[3]C[3,6])(H){1|O<1>,3|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]O)(O[3]C[3,6])(H){1|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	115.4390	0.064	2	115.4390	0.004	2	117.4094	1.900	9	117.0367	2.257	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	117.8680	0.473	4	117.9724	0.869	7	117.4094	1.900	9	117.0367	2.257	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	117.3655	1.049	2	117.9724	0.869	7	117.4094	1.900	9	117.0367	2.257	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	119.6040	0.000	1	117.9724	0.869	7	117.4094	1.900	9	117.0367	2.257	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:1:	4:	C[5,5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,5,6]C[4,5,5,6]C[5]N[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[4,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[5,5,6]C[3,6]O[3])	C[3,6](C[5,5,6]C[4,5,5,6]C[5]N[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<1>,2|H<1>,6|C<4>}	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[4,6]O)(O[3]C[3,6])(H){1|H<1>,1|N<3>,3|C<4>}	H(C[3,6]C[5,5,6]C[3,6]O[3])	115.6000	0.000	1	115.6000	0.000	1	115.6000	0.000	1	117.0367	2.257	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[3,6]C[5]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]C[3,6]C[5]O[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(H){1|H<1>,2|C<4>,2|O<2>}	H(C[3,6]C[3,6]C[5,6]O[3])	115.5120	0.105	2	115.5120	0.011	2	117.3360	3.817	5	117.0367	2.257	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[5,6,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]C[5,6,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<1>,3|C<4>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6,6]O)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[5,6]O[3])	118.5520	1.444	3	118.5520	2.084	3	117.3360	3.817	5	117.0367	2.257	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(H){1|C<3>,2|H<1>,4|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H){1|C<3>,2|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	116.2690	0.000	1	116.2690	0.000	1	116.2690	0.000	1	117.0367	2.257	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[5a,6,6]C[6,6a]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5a,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[5a,6,6]C[6,6a]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<1>,4|C<3>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5a,6]O)(O[3]C[3,6])(H){1|C<4>,3|C<3>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.5740	0.000	1	115.5740	0.000	1	115.7135	0.039	2	117.0367	2.257	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|Br<1>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.8530	0.000	1	115.8530	0.000	1	115.7135	0.039	2	117.0367	2.257	18	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:3:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6a]-3:O[3]-2:N[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6a]N[6]O[3])(C[6]C[6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,6])(N[6]C[6]S)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6a]N[6]O[3])(C[6]C[6]CH)(O[3]C[3,6])(H){1|H<1>,1|S<4>,4|C<3>}	C[3,6](C[3,6]C[6]O[3]H)(C[6a]C[6a]2)(O[3]C[3,6])(N[6]C[6]S){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.7770	0.000	1	116.7770	0.000	1	116.7770	0.000	1	116.7770	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:4:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[3,6,6]O)(O[3]C[3,6])(CCCH)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|O<1>,2|C<4>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[3,6,6]O)(O[3]C[3,6])(CCCH){1|H<1>,2|C<4>,2|O<2>}	H(C[3,6]C[3,6]2O[3])	116.1810	0.000	1	116.1810	0.000	1	116.1810	0.000	1	115.6310	0.605	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:3:2:4:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-3:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[6,6]C[3,6,6]C[6]O)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CHHO)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[3,6,6]C[6]O)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(CHHO){1|H<1>,2|C<4>,2|O<2>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.0810	0.000	1	115.0810	0.000	1	115.0810	0.000	1	115.6310	0.605	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H)	H(C[3,6]C[3,6,6]C[3,6]O[3])	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	H(C[3,6]C[3,6,6]C[3,6]O[3])	118.2750	0.000	1	118.2750	0.000	1	115.4537	8.090	3	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(H)	H(C[3,6]C[3,6,6]C[3,6]O[3])	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	H(C[3,6]C[3,6,6]C[3,6]O[3])	112.5870	0.000	1	112.5870	0.000	1	115.4537	8.090	3	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	H(C[3,6]C[3,6,6]C[3,6]O[3])	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|C<3>,1|O<2>,5|C<4>}	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|O<1>,2|C<4>}	H(C[3,6]C[3,6,6]C[3,6]O[3])	115.4990	0.000	1	115.4990	0.000	1	115.4537	8.090	3	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	H(C[3,6]C[3,6]2O[3])	115.7460	0.000	1	115.7460	0.000	1	116.6127	1.244	3	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|O<2>,6|C<4>}	H(C[3,6]C[3,6]2O[3])	117.8710	0.000	1	117.8710	0.000	1	116.6127	1.244	3	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|O<1>,2|C<4>}	C[3,6](C[3,6,6]C[3,6,6]C[6,6]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6,6])(H){1|C<3>,1|O<2>,5|C<4>}	H(C[3,6]C[3,6]2O[3])	116.2210	0.000	1	116.2210	0.000	1	116.6127	1.244	3	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3,6]C[3,6]2O[3])	118.7640	0.000	1	118.7640	0.000	1	116.9181	1.246	12	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]C)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]O[3]C)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H){2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3,6]C[3,6]2O[3])	115.9270	0.000	1	115.9270	0.000	1	116.9181	1.246	12	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]2O[3])	116.7305	0.196	2	116.7305	0.038	2	116.9181	1.246	12	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]2O[3])	116.7885	0.120	2	116.7885	0.014	2	116.9181	1.246	12	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]2O[3])	116.7083	0.314	4	116.7083	0.099	4	116.9181	1.246	12	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H){1|C<3>,1|H<1>,2|C<4>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]2O[3])	119.2890	0.000	1	119.2890	0.000	1	116.9181	1.246	12	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]C)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]O[3]H)2(O[3]C[3,6])(H){1|C<3>,1|H<1>,2|C<4>}	C[3,6](C[3,6]C[3,6]O[3]C)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H){2|C<4>,2|H<1>}	H(C[3,6]C[3,6]2O[3])	115.1660	0.000	1	115.1660	0.000	1	116.9181	1.246	12	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]2O[3])	116.7385	0.303	4	116.7618	0.056	6	116.7618	0.056	6	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]2O[3])	116.8085	0.035	2	116.7618	0.056	6	116.7618	0.056	6	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[4,6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[4,6]C[4,6]C[4]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[4,6]O[3]H)(C[5,6]C[5,6]C[5]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[4,6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[4,6]C[4,6]C[4]H)(O[3]C[3,6])(H){1|H<1>,1|O<1>,4|C<4>}	C[3,6](C[3,6]C[4,6]O[3]H)(C[5,6]C[5,6]C[5]H)(O[3]C[3,6])(H){1|C<3>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[4,6]O[3])	118.3170	0.000	1	118.3170	0.000	1	118.3170	0.000	1	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:C[4,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[4,6]O[3]H)(C[5,6]C[5,6]C[5]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[4,6]C[4,6]C[4]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[3,6]C[4,6]O[3]H)(C[5,6]C[5,6]C[5]H)(O[3]C[3,6])(H){1|C<3>,3|C<4>,4|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[4,6]C[4,6]C[4]H)(O[3]C[3,6])(H){1|H<1>,1|O<1>,4|C<4>}	H(C[3,6]C[3,6]C[5,6]O[3])	116.2380	0.000	1	116.2380	0.000	1	116.2380	0.000	1	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[5,6]C[5,6]O[5]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[5,6]C[5,6]O[5]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[5,6]C[5,6]O[5]H)(O[3]C[3,6])(H){2|C<4>,2|H<1>,2|O<2>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[5,6]C[5,6]O[5]H)(O[3]C[3,6])(H){2|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]C[5,6]O[3])	118.1810	1.570	2	118.1810	2.464	2	118.1810	2.464	2	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[5,6]C[5]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[5,6]C[5]C)(O[3]C[3,6])(H){2|C<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6]H)(O[3]C[3,6])(H){2|H<1>,6|C<4>}	H(C[3,6]C[3,6]C[5,6]O[3])	117.9060	0.000	1	117.9060	0.000	1	117.9060	0.000	1	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[5,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[5]H)(O[3]C[3,6])(H)	C[3,6](C[5,6,6]C[5,6,6]C[5,6]C[5])(C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[3,6]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[5]H)(O[3]C[3,6])(H){1|H<1>,2|O<2>,5|C<4>}	C[3,6](C[5,6,6]C[5,6,6]C[5,6]C[5])(C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(H){3|O<2>,4|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[5,6]O[3])	116.3230	0.000	1	116.3230	0.000	1	116.3230	0.000	1	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[5,6]C[5]C)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6,6]C[6,6]C[6]H)(O[3]C[3,6])(H){2|H<1>,6|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[5,6]C[5,6]C[5]C)(O[3]C[3,6])(H){2|C<3>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6,6]O[3])	118.1320	0.000	1	118.1320	0.000	1	118.1320	0.000	1	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H){1|C<3>,1|N<3>,1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	119.1550	0.000	1	119.1550	0.000	1	117.5415	5.207	2	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.9280	0.000	1	115.9280	0.000	1	117.5415	5.207	2	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6]O)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6]O)(O[3]C[3,6])(H){1|C<3>,3|H<1>,4|C<4>}	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(H){1|O<2>,2|H<1>,5|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	117.9180	0.000	1	117.9180	0.000	1	117.9180	0.000	1	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.7465	0.278	4	116.5428	0.183	6	116.5428	0.183	6	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	116.1355	0.433	2	116.5428	0.183	6	116.5428	0.183	6	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H){1|C<3>,1|N<3>,1|O<2>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	122.8820	0.000	1	122.8820	0.000	1	119.2895	25.812	2	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6,6]C[6,6]2C)(O[3]C[3,6])(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.6970	0.000	1	115.6970	0.000	1	119.2895	25.812	2	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6,6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6,6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6,6]HH)(O[3]C[3,6])(H){1|N<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6,6]HH)(O[3]C[3,6])(H){1|N<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.9660	0.093	2	115.9660	0.009	2	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.4790	0.153	2	115.4975	0.030	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|N<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.5715	0.073	2	115.4975	0.030	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|N<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.4420	0.318	2	115.4975	0.030	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(H){1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(H){1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.5705	0.138	2	116.5705	0.019	2	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.9872	0.302	6	115.9872	0.091	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HH)(O[3]C[3,6])(H){2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HH)(O[3]C[3,6])(H){2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.6062	2.210	6	116.6062	4.883	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CC)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CC)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CO)(O[3]C[3,6])(H){3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	118.4910	0.000	1	118.4910	0.000	1	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.3600	0.000	1	116.3600	0.000	1	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	115.9500	0.000	1	115.9500	0.000	1	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.0407	1.967	3	117.0407	3.869	3	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<3>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	120.2450	0.000	1	120.2450	0.000	1	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HS)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<4>,1|S<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HS)(O[3]C[3,6])(H){1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.9670	0.000	1	115.9670	0.000	1	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]N[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]N[6]HH)(O[3]C[3,6])(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.0260	0.000	1	117.0260	0.000	1	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.9757	1.107	3	116.9757	1.225	3	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.9510	0.315	2	118.8850	7.442	4	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|Br<1>,1|C<4>,1|N<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	120.8190	2.695	2	118.8850	7.442	4	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<3>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	120.5330	0.000	1	120.5330	0.000	1	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|Br<1>,1|C<4>,1|N<2>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	114.6860	0.615	2	116.2920	3.816	4	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.8980	0.868	2	116.2920	3.816	4	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|Br<1>,1|C<3>,1|H<1>,1|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	119.2700	0.000	1	118.5635	1.358	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|Br<1>,1|C<3>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	117.1550	0.000	1	118.5635	1.358	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|Cl<1>,1|C<3>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	118.8830	0.000	1	118.5635	1.358	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	119.7850	0.000	1	118.5635	1.358	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	119.2300	0.000	1	118.5635	1.358	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|Cl<1>,1|C<3>,1|H<1>,1|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.0580	0.000	1	118.5635	1.358	6	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]N[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]N[6]HH)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	117.9020	1.450	2	117.9020	2.101	2	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HS)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HS)(O[3]C[3,6])(H){1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<4>,1|S<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.7960	0.000	1	115.7960	0.000	1	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]N[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]N[6]HH)(O[3]C[3,6])(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|N<3>,1|O<1>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.3870	0.000	1	116.3870	0.000	1	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]N[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]N[6]HH)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.4700	0.180	2	116.4700	0.032	2	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CC)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CO)(O[3]C[3,6])(H){3|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CC)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	120.2250	0.000	1	120.2250	0.000	1	117.0264	3.166	56	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){2|C<3>,2|C<4>,2|N<3>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	117.7170	0.000	1	117.7170	0.000	1	117.7170	0.000	1	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[5,6,6]C[5,4x6]C[5,6]C[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){5|C<4>}	C[3,6](C[5,6,6]C[5,4x6]C[5,6]C[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){2|O<2>,4|C<4>,5|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	114.9477	0.538	3	114.9477	0.290	3	114.9477	0.290	3	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]CH)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[3,5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]CH)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	C[3,6](C[5,6]C[3,5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<2>,6|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	114.4580	0.000	1	114.4580	0.000	1	117.9574	4.138	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]FH)(O[3]C[3,6])(H)	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]FH)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|F<1>,1|H<1>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	119.8800	0.379	2	119.8800	0.144	2	117.9574	4.138	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HN)(O[3]C[3,6])(H)	C[3,6](C[5,6]O[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HN)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[5,6]O[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|N<2>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	119.5810	0.000	1	119.5810	0.000	1	117.9574	4.138	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H)	C[3,6](C[5,6]O[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[5,6]O[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,2|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	118.0634	1.948	9	118.0634	3.793	9	117.9574	4.138	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H)	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	120.0134	1.357	5	120.0134	1.842	5	117.9574	4.138	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.6040	0.000	1	116.6040	0.000	1	117.9574	4.138	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[5,6]O[5]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[5,6]C[5,6]O[5]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){2|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.2007	0.164	4	116.2007	0.027	4	117.9574	4.138	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[5,6]C[5]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	C[3,6](C[5,6]C[5,6]C[5]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<2>,2|C<4>,5|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.5200	0.000	1	116.5200	0.000	1	117.9574	4.138	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[5,6]N[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,6](C[5,6]N[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.3440	0.000	1	116.3440	0.000	1	117.9574	4.138	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6a]C[6]H)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6a]C[6]H)(O[3]C[3,6])(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[5,6]C[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.1840	0.000	1	116.1840	0.000	1	117.9574	4.138	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[3,6,6]C[6,6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	C[3,6](C[6,6]C[3,6,6]C[6,6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<3>,2|H<1>,2|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	115.6170	0.000	1	115.6170	0.000	1	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5,6,6]CO)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[3x6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5,6,6]CO)(O[3]C[3,6])(H){1|H<1>,2|C<4>,2|O<2>}	C[3,6](C[6,6]C[3x6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|Si<4>,1|C<3>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	114.2990	0.000	1	114.2990	0.000	1	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[5,6,6]C[6,6a]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H){2|C<3>,3|C<4>}	C[3,6](C[6,6]C[5,6,6]C[6,6a]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.5080	0.000	1	116.5080	0.000	1	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){2|C<3>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.5760	0.000	1	115.5325	0.004	2	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){4|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.4890	0.000	1	115.5325	0.004	2	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CO)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CO)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<2>,7|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	115.4320	0.000	1	115.4320	0.000	1	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){4|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.9680	0.242	4	115.9680	0.058	4	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|O<2>,4|C<4>}	C[3,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){2|C<4>,2|O<2>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.2420	0.000	1	115.2420	0.000	1	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[5,6]HH)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[5,6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[5,6]HH)(O[3]C[3,6])(H){4|C<4>}	C[3,6](C[6,6]C[5,6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.3663	0.192	3	116.4357	0.044	4	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[5,6]HH)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[5,6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[5,6]HH)(O[3]C[3,6])(H){4|C<4>}	C[3,6](C[6,6]C[5,6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|N<3>,2|C<4>,5|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.6440	0.000	1	116.4357	0.044	4	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]O[6]HS)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[6,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]O[6]HS)(O[3]C[3,6])(H){1|C<4>,1|H<1>,1|O<2>}	C[3,6](C[6,6]C[6,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<2>,1|S<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.2860	0.000	1	116.2860	0.000	1	115.8790	0.370	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	C[3,6](C[6]C[3,6]C[6a]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[6]C[3,6]C[6a]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.6605	0.176	2	115.6605	0.031	2	115.8415	0.072	4	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HO)(O[3]C[3,6])(H)	C[3,6](C[6]C[6,6a]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HO)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|C<3>}	C[3,6](C[6]C[6,6a]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<2>,1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	116.0225	0.230	2	116.0225	0.053	2	115.8415	0.072	4	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[5,5,6]C[3,6]O[3])	C[3,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[5,5,6]C[3,6]O[3])	119.8660	0.000	1	119.8660	0.000	1	119.8660	0.000	1	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6,6]C[5,6,6]C[5,6]C[5])(C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[5]H)(O[3]C[3,6])(H)	H(C[3,6]C[5,6,6]C[3,6]O[3])	C[3,6](C[5,6,6]C[5,6,6]C[5,6]C[5])(C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(H){3|O<2>,4|C<4>,4|H<1>}	C[3,6](C[3,6]C[5,6,6]O[3]H)(C[5,6]C[5,6]C[5]H)(O[3]C[3,6])(H){1|H<1>,2|O<2>,5|C<4>}	H(C[3,6]C[5,6,6]C[3,6]O[3])	116.1860	0.000	1	116.1860	0.000	1	116.1860	0.000	1	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6,6]C[5,4x6]C[5,6]C[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[5,6,6]C[3,6]O[3])	C[3,6](C[5,6,6]C[5,4x6]C[5,6]C[6])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){2|O<2>,4|C<4>,5|H<1>}	C[3,6](C[3,6]C[5,6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){5|C<4>}	H(C[3,6]C[5,6,6]C[3,6]O[3])	117.2900	0.112	3	117.2900	0.013	3	117.2900	0.013	3	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[3,5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]CH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]C[3,5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<2>,6|C<4>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]CH)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[5,6]O[3])	115.9400	0.000	1	115.9400	0.000	1	118.4245	6.712	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]C[5]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]C[5,6]C[5]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<2>,2|C<4>,5|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[5,6]O[3])	115.3720	0.000	1	115.3720	0.000	1	118.4245	6.712	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[5,6]O[3])	115.9960	0.000	1	115.9960	0.000	1	118.4245	6.712	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]O[5]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]C[5,6]O[5]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){2|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[5,6]O[3])	115.6710	0.224	4	115.6710	0.050	4	118.4245	6.712	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6a]C[6]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]C[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6a]C[6]H)(O[3]C[3,6])(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[5,6]O[3])	116.8270	0.000	1	116.8270	0.000	1	118.4245	6.712	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]N[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]N[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[3,6]C[3,6]C[5,6]O[3])	116.4690	0.000	1	116.4690	0.000	1	118.4245	6.712	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]O[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HN)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]O[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|N<2>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HN)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]C[5,6]O[3])	121.5810	0.000	1	121.5810	0.000	1	118.4245	6.712	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]O[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]O[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,2|O<2>,3|H<1>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]C[5,6]O[3])	118.4613	1.969	9	118.4613	3.876	9	118.4245	6.712	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]FH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|F<1>,1|H<1>,2|C<4>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]FH)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]C[5,6]O[3])	122.2695	1.654	2	122.2695	2.735	2	118.4245	6.712	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]C[5,6]O[3])	120.6952	1.619	5	120.6952	2.621	5	118.4245	6.712	26	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(H){1|O<2>,2|H<1>,5|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6]O)(O[3]C[3,6])(H){1|C<3>,3|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	117.2240	0.000	1	117.2240	0.000	1	117.2240	0.000	1	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[3,6,6]C[6,6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[3,6,6]C[6,6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	114.9030	0.000	1	114.9030	0.000	1	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[3x6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5,6,6]CO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[3x6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|Si<4>,1|C<3>,1|O<2>,3|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5,6,6]CO)(O[3]C[3,6])(H){1|H<1>,2|C<4>,2|O<2>}	H(C[3,6]C[3,6]C[6,6]O[3])	117.5620	0.000	1	117.5620	0.000	1	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[5,6,6]C[6,6a]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[5,6,6]C[6,6a]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H){2|C<3>,3|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	116.3360	0.000	1	116.3360	0.000	1	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[5,6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[5,6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[5,6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[5,6]HH)(O[3]C[3,6])(H){4|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.4463	0.111	3	115.3663	0.034	4	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[5,6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[5,6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[5,6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|N<3>,2|C<4>,5|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[5,6]HH)(O[3]C[3,6])(H){4|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.1260	0.000	1	115.3663	0.034	4	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){2|C<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.7700	0.000	1	115.8320	0.008	2	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){4|C<4>,4|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.8940	0.000	1	115.8320	0.008	2	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<2>,7|C<4>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CO)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	116.4210	0.000	1	116.4210	0.000	1	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){4|C<4>,4|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.8768	0.311	4	115.8768	0.097	4	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){2|C<4>,2|O<2>,4|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|O<2>,4|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	116.1480	0.000	1	116.1480	0.000	1	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]O[6]HS)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[6,6]O[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|O<2>,1|S<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]O[6]HS)(O[3]C[3,6])(H){1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6,6]O[3])	117.4450	0.000	1	117.4450	0.000	1	115.9657	0.543	16	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6]C[3,6]C[6a]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[6]C[3,6]C[6a]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.2420	0.124	2	115.2420	0.015	2	115.6495	0.239	4	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:1:	4:	C[6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[6]C[6,6a]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[6]C[6,6a]C[6]O)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|C<2>,1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HO)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	116.0570	0.190	2	116.0570	0.036	2	115.6495	0.239	4	117.0825	3.538	200	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:3:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]C)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]O[3]C)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H){2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]2O[3])	117.3020	0.000	1	117.3020	0.000	1	117.3020	0.000	1	115.3945	6.239	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:3:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CHH)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CHH){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	111.7390	0.000	1	111.7390	0.000	1	114.7587	6.933	3	115.3945	6.239	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:3:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CH)(O[3]C[3,6])(CCO)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CH)(O[3]C[3,6])(CCO){1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.2685	0.433	2	116.2685	0.188	2	114.7587	6.933	3	115.3945	6.239	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[3,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	C[3,6](C[3,6]C[3,6,6]C[3]O[3])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){2|C<4>,2|O<2>,3|H<1>}	H(C[3,6]C[3,6]2O[3])	115.7950	0.000	1	115.7950	0.000	1	115.7950	0.000	1	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CHHO)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]O[3]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CHHO){1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]2O[3])	116.7360	0.269	2	116.7360	0.072	2	116.7360	0.072	2	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[3,6,6]C[5]O[5])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6,6]O[3]H)(C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(H){1|O<2>,3|C<4>}	C[3,6](C[5,6]C[3,6,6]C[5]O[5])(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(CCCH){1|S<3>,2|C<4>,3|H<1>,3|O<2>}	H(C[3,6]C[3,6]2O[3])	117.2490	0.000	1	117.2490	0.000	1	117.2490	0.000	1	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6,6]C[6,6]2O)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6,6]C[6,6]2O)(O[3]C[3,6])(H){1|Cl<1>,1|C<3>,3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.9320	0.000	1	115.9320	0.000	1	115.9320	0.000	1	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CBrHH)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]CH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CBrHH){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.7850	0.000	1	115.7850	0.000	1	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]CH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.5472	1.524	4	115.5472	2.323	4	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CCCH)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|N<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CCCH){1|C<4>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	114.0500	0.000	1	114.0500	0.000	1	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3){1|C<4>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.5310	0.000	1	115.2083	0.093	3	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|C<4>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3){1|N<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.1710	0.000	1	115.2083	0.093	3	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]HH)(O[3]C[3,6])(H){1|N<3>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[3,6]HH)(O[3]C[3,6])(CH3){1|C<4>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	114.9230	0.000	1	115.2083	0.093	3	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]CH)(O[3]C[3,6])(H){1|C<3>,1|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CH3){1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.5720	0.000	1	116.6890	0.077	5	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]CH)(O[3]C[3,6])(H){1|H<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CH3){1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.7703	0.358	3	116.6890	0.077	5	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]CH)(O[3]C[3,6])(H){1|H<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CH3){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	116.5620	0.000	1	116.6890	0.077	5	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CC[6]HH)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]HH)(O[3]C[3,6])(H){1|H<1>,4|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]CH)(O[3]C[3,6])(CC[6]HH){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	115.0980	0.000	1	115.0980	0.000	1	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]HO)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HO)(O[3]C[3,6])(CH3){1|H<1>,2|C<4>,2|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	115.8320	0.000	1	115.8320	0.000	1	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6a]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HO)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6a]HO)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<3>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HO)(O[3]C[3,6])(CH3){1|H<1>,1|O<2>,2|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	116.0290	0.000	1	116.0290	0.000	1	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	121.7813	9.803	3	121.7813	96.101	3	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CCHH)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CCHH){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.3400	0.000	1	115.3400	0.000	1	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<3>,1|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	133.9630	0.000	1	133.1635	1.278	2	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	132.3640	0.000	1	133.1635	1.278	2	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.3760	0.072	2	115.5860	0.337	4	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.1520	0.000	1	115.5860	0.337	4	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CH3){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.4400	0.000	1	115.5860	0.337	4	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HO)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CCHH)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(CCHH){1|C<2>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	115.4800	0.000	1	115.4800	0.000	1	117.6031	30.763	28	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[5,6]HH)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[5,5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[5,6]HH)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[5,6]C[5,5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.5290	0.000	1	115.5290	0.000	1	115.9127	0.353	3	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[5,6]HO)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[5,6]HO)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH){2|O<2>,3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.5970	0.000	1	116.5970	0.000	1	115.9127	0.353	3	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CCHH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.6120	0.000	1	115.6120	0.000	1	115.9127	0.353	3	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CH3){1|O<2>,3|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	115.3540	0.000	1	115.3540	0.000	1	115.9888	0.895	5	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	C[3,6](C[6,6]C[6,6]C[6]C)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CH3){3|C<4>,5|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	116.5470	0.763	3	116.5470	0.582	3	115.9888	0.895	5	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[6,6]-4:C[3,6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H)	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CHHO)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[6,6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[6]O[3]H)(O[3]C[3,6])(CHHO){1|O<2>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	114.9490	0.000	1	114.9490	0.000	1	115.9888	0.895	5	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[6,6]C[3,6,6]C[6]O)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(CHHO)	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[3,6,6]C[6]O)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(CHHO){1|H<1>,2|C<4>,2|O<2>}	H(C[3,6]C[3,6]C[6,6]O[3])	114.9730	0.000	1	114.9730	0.000	1	114.9730	0.000	1	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:2:4:	4:	C[6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-4:	C[3,6]-4:	C[3,6](C[6]C[3x3,4]C[3,6]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3)	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[6]C[3x3,4]C[3,6]H)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(H){1|C<2>,1|C<3>,1|C<5>,1|C<6>,1|O<2>,2|H<1>,4|C<4>}	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CH3){1|C<4>,1|C<7>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	131.2830	0.000	1	131.2830	0.000	1	131.2830	0.000	1	117.4250	25.165	43	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:3:2:	4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:C[5,6]-4:C[6a]-3:O[3]-2:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]C[6a]O[3])(C[6]C[6a]C[6]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6]O[3]H)(C[5,6]C[5]2C[6])(C[6a]C[6a]2)(O[3]C[3,6])	H(C[3,6]C[3,6]C[6]O[3])	C[3,6](C[3,6]C[5,6]C[6a]O[3])(C[6]C[6a]C[6]H)(O[3]C[3,6])(H){1|C<4>,1|H<1>,7|C<3>}	C[3,6](C[3,6]C[6]O[3]H)(C[5,6]C[5]2C[6])(C[6a]C[6a]2)(O[3]C[3,6]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	115.5830	0.000	1	115.5830	0.000	1	115.5830	0.000	1	115.5830	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H)	H(C[3,6]C[3,6]2O[3])	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]2O[3])	116.3660	0.000	1	116.3660	0.000	1	116.3660	0.000	1	116.3660	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:4:2:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[6,6]C[3x6]C[6,6]H)(C[3,6]C[6]2O[3])(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[6,6]C[6]H)(C[6]N[6,6]CH)(O[3]C[3,6])	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[3x6]C[6,6]H)(C[3,6]C[6]2O[3])(O[3]C[3,6])(H){1|C<2>,3|C<4>,3|N<3>,4|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[6,6]C[6]H)(C[6]N[6,6]CH)(O[3]C[3,6]){3|H<1>,6|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.3130	0.000	1	115.3130	0.000	1	115.6445	0.220	2	115.6445	0.220	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:2:1:	4:4:4:2:	4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:C[6]-4:C[6]-4:O[3]-2:	C[3,6]-4:	C[3,6](C[6,6]C[3x6]C[6]H)(C[3,6]C[6]2O[3])(O[3]C[3,6])(H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[6,6]C[6]H)(C[6]N[6,6]CH)(O[3]C[3,6])	H(C[3,6]C[3,6]C[6,6]O[3])	C[3,6](C[6,6]C[3x6]C[6]H)(C[3,6]C[6]2O[3])(O[3]C[3,6])(H){1|C<2>,2|C<4>,3|N<3>,5|H<1>}	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[6,6]C[6]H)(C[6]N[6,6]CH)(O[3]C[3,6]){3|H<1>,6|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	115.9760	0.000	1	115.9760	0.000	1	115.6445	0.220	2	115.6445	0.220	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	3:4:3:1:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[6,6a]-3:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]N[3]H)(C[6]C[6a]C[6]H)(N[3]C[3,6]S)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6,6a]N[3]H)(C[6]C[6a]C[6]H)(N[3]C[3,6]S)(H){1|H<1>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6]N[3]H)(N[3]C[3,6]S)(H){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[6]N[3])	116.4520	0.000	1	116.4520	0.000	1	116.4520	0.000	1	116.4520	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H)	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H){1|N<2>,1|N<3>}	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|Cl<1>,1|N<2>,2|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	116.0945	0.039	2	116.0945	0.002	2	116.0945	0.002	2	115.8420	1.034	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]B[5]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H){2|C<3>,2|O<2>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]B[5]H)(H){1|H<1>,1|O<1>,2|C<3>,3|O<2>}	H(C[3,6]C[3,6]C[3]C[6])	115.0800	0.000	1	115.0800	0.000	1	115.8496	1.477	7	115.8420	1.034	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	116.2180	0.000	1	116.2180	0.000	1	115.8496	1.477	7	115.8420	1.034	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H){2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|H<1>,1|O<2>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	113.8070	0.000	1	113.8070	0.000	1	115.8496	1.477	7	115.8420	1.034	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|F<1>,1|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	117.2030	0.477	2	116.7540	0.718	3	115.8496	1.477	7	115.8420	1.034	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|H<1>,1|O<2>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.8560	0.000	1	116.7540	0.718	3	115.8496	1.477	7	115.8420	1.034	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H){1|S<4>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|H<1>,1|N<3>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.5800	0.000	1	115.5800	0.000	1	115.8496	1.477	7	115.8420	1.034	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:N[6]-3:H-1:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]C)(C[3,6]C[3]N[6]H)(H)	H(C[3,6]C[3,6]C[3]N[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H){1|O<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]C)(C[3,6]C[3]N[6]H)(H){2|H<1>,5|C<3>}	H(C[3,6]C[3,6]C[3]N[6])	115.2840	0.000	1	115.2840	0.000	1	115.2840	0.000	1	115.8420	1.034	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:3:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6]-3:C[3]-4:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O){1|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.3920	0.000	1	115.3920	0.000	1	115.3920	0.000	1	115.3920	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:3:4:4:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:N[3]-3:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]CH)(N[3]C[3,6]H)(H)	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]CH)(N[3]C[3,6]H)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	115.1820	0.000	1	115.1820	0.000	1	115.1820	0.000	1	115.1820	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	115.0750	0.496	2	115.0750	0.246	2	114.5618	2.769	27	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	113.4670	1.960	2	113.4670	3.842	2	114.5618	2.769	27	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.6855	0.182	2	114.5249	1.392	13	114.5618	2.769	27	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.4957	1.289	11	114.5249	1.392	13	114.5618	2.769	27	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]H)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.7260	2.309	10	114.7260	5.333	10	114.5618	2.769	27	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H){1|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.9880	0.000	1	115.9880	0.000	1	116.7175	0.245	4	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H){1|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.9470	0.000	1	116.9470	0.000	1	116.7175	0.245	4	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.9675	0.156	2	116.9675	0.024	2	116.7175	0.245	4	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:Br-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]Br)(C[3]C[3,6]C[6a]2)(C[6]C[6,6a]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(Br)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]Br)(C[3]C[3,6]C[6a]2)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(Br){1|O<1>,6|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	116.4397	2.969	3	116.4397	8.814	3	116.4397	8.814	3	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,5,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,5,6]HH)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,5,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,5,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	115.6945	0.009	2	115.6945	0.000	2	116.0091	0.078	14	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6,6]HH)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	116.0885	0.056	2	116.0885	0.003	2	116.0091	0.078	14	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	116.0100	0.409	2	116.0076	0.086	8	116.0091	0.078	14	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	116.4930	0.000	1	116.0076	0.086	8	116.0091	0.078	14	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	116.0060	0.000	1	116.0076	0.086	8	116.0091	0.078	14	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	115.8855	0.214	4	116.0076	0.086	8	116.0091	0.078	14	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]N[3])	116.4560	0.000	1	116.2505	0.084	2	116.0091	0.078	14	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[6,6]HH)(N[3]C[3,6]S)(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	116.0450	0.000	1	116.2505	0.084	2	116.0091	0.078	14	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[5,6]-4:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]N[3]H)(C[6]C[5,6]FH)(N[3]C[3,6]H)(H)	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(H)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[5,6]N[3]H)(C[6]C[5,6]FH)(N[3]C[3,6]H)(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(H){1|F<1>,1|H<1>,2|C<4>}	H(C[3,6]C[3,6]C[6]N[3])	119.1680	1.178	4	119.1680	1.389	4	119.1680	1.389	4	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H){1|H<1>,1|N<2>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H){1|H<1>,1|N<2>,5|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.5260	0.000	1	115.5260	0.000	1	116.3955	2.868	4	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){2|H<1>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.8420	0.000	1	115.8420	0.000	1	116.3955	2.868	4	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H){1|H<1>,1|O<2>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H){1|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.3000	0.000	1	115.3000	0.000	1	116.3955	2.868	4	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H){1|H<1>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H){1|H<1>,1|O<2>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	118.9140	0.000	1	118.9140	0.000	1	116.3955	2.868	4	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[5,6]-4:C[3,6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(H)	C[3,6](C[3,6]C[5,6]N[3]H)(C[6]C[5,6]FH)(N[3]C[3,6]H)(H)	H(C[3,6]C[3,6]C[5,6]N[3])	C[3,6](C[5,6]O[5,6]O[5]H)(C[3,6]C[6]N[3]H)(N[3]C[3,6]H)(H){1|F<1>,1|H<1>,2|C<4>}	C[3,6](C[3,6]C[5,6]N[3]H)(C[6]C[5,6]FH)(N[3]C[3,6]H)(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]C[5,6]N[3])	118.3200	1.286	4	118.3200	1.653	4	118.3200	1.653	4	115.8170	3.863	60	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6,6]-4:C[6,6a]-3:H-1:	C[3,6]-4:C[3,6,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H)	C[3,6](C[3,6]C[3,6,6]C[6,6a]H)(C[3,6,6]C[3,6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3,6]C[3,6,6]C[6,6a]C[3,6])	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[3,6](C[3,6]C[3,6,6]C[6,6a]H)(C[3,6,6]C[3,6]C[6,6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|S<4>,4|C<3>,4|H<1>}	H(C[3,6]C[3,6,6]C[6,6a]C[3,6])	115.1240	0.000	1	115.1240	0.000	1	115.1240	0.000	1	115.4095	0.163	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2){1|O<1>,2|H<1>,6|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.6950	0.000	1	115.6950	0.000	1	115.6950	0.000	1	115.4095	0.163	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(CH3)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(CH3){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	113.8860	0.000	1	113.8860	0.000	1	113.8860	0.000	1	115.2075	2.465	14	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	114.9540	0.587	2	114.8472	0.156	5	114.8472	0.156	5	115.2075	2.465	14	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	115.1300	0.000	1	114.8472	0.156	5	114.8472	0.156	5	115.2075	2.465	14	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3,6]-4:C[6]-4:N[3]-3:H-1:	C[3,6]-4:C[6]-4:N[3]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H)	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3)	H(C[3,6]C[3,6]C[6]N[3])	C[3,6](C[3,6]C[6]N[3]C)(C[6]C[3,6]HH)(N[3]C[3,6]S)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6]N[3]H)(C[6]C[3,6]HH)(N[3]C[3,6]S)(CH3){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]N[3])	114.5990	0.229	2	114.8472	0.156	5	114.8472	0.156	5	115.2075	2.465	14	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[3,6]O)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	114.4630	0.365	4	114.4630	0.133	4	115.5979	3.973	8	115.2075	2.465	14	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[4,6]O)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H){1|O<1>,3|C<4>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[4,6]O)(CH3){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.2085	1.175	2	115.2085	1.379	2	115.5979	3.973	8	115.2075	2.465	14	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|C<4>,1|O<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3){1|H<1>,1|O<1>,5|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	116.4630	0.000	1	118.2570	6.437	2	115.5979	3.973	8	115.2075	2.465	14	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	120.0510	0.000	1	118.2570	6.437	2	115.5979	3.973	8	115.2075	2.465	14	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H){1|O<2>,4|C<4>,6|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	115.1290	0.000	1	115.1290	0.000	1	115.0090	0.029	2	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H)	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H){1|H<1>,1|O<2>,4|C<4>}	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.8890	0.000	1	114.8890	0.000	1	115.0090	0.029	2	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	113.3480	0.000	1	113.3480	0.000	1	115.0358	1.518	6	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.4610	0.000	1	114.3890	0.010	2	115.0358	1.518	6	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.3170	0.000	1	114.3890	0.010	2	115.0358	1.518	6	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|N<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H){1|C<3>,1|H<1>,1|S<4>}	H(C[3,6]C[3,6]C[3]C[6])	116.8070	0.000	1	116.8070	0.000	1	115.0358	1.518	6	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H){1|C<3>,1|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	115.5290	0.000	1	115.5290	0.000	1	115.0358	1.518	6	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.7530	0.000	1	115.7530	0.000	1	115.0358	1.518	6	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	118.6800	0.000	1	118.6800	0.000	1	118.6800	0.000	1	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H)	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]OO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]OO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.4610	0.000	1	115.4610	0.000	1	115.4610	0.000	1	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){1|N<3>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	117.1930	0.000	1	117.1930	0.000	1	116.4485	1.109	2	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.7040	0.000	1	115.7040	0.000	1	116.4485	1.109	2	115.6059	2.026	12	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[5,6]HH)(CH3)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]C)(C[6]C[6]H)(H){1|C<3>,3|C<4>,6|H<1>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[5,6]HH)(CH3){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	111.4490	0.000	1	111.4490	0.000	1	111.4490	0.000	1	113.9795	12.807	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H){3|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.5100	0.000	1	116.5100	0.000	1	116.5100	0.000	1	113.9795	12.807	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,6|C<3>}	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	H(C[3,6]C[3,6]2C[3])	116.2930	0.000	1	116.2930	0.000	1	115.4920	1.283	2	115.2488	0.633	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C[3,6](C[5a,6]C[5a,6]N[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,1|N<3>,5|C<3>}	C[3,6](C[5a,6]C[5a,6]N[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,2|C<4>,5|C<3>}	H(C[3,6]C[3,6]2C[3])	114.6910	0.000	1	114.6910	0.000	1	115.4920	1.283	2	115.2488	0.633	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.9460	0.769	3	114.9460	0.591	3	114.7910	0.461	5	115.2488	0.633	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.0670	0.000	1	114.0670	0.000	1	114.7910	0.461	5	115.2488	0.633	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.0500	0.000	1	115.0500	0.000	1	114.7910	0.461	5	115.2488	0.633	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H){2|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H){1|C<4>,3|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.6720	0.365	2	115.6720	0.133	2	115.6720	0.133	2	115.2488	0.633	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:1:	4:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H){1|N<3>,2|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	116.2050	0.000	1	116.2050	0.000	1	116.2050	0.000	1	115.2488	0.633	10	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-3:C[3,6]-4:C[3]-4:C[6a]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	C[3,6](C[6,6]C[6,6]C[6])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6a]C[6a]2)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H){1|C<4>,3|C<3>}	C[3,6](C[6,6]C[6,6]C[6])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.4290	0.000	1	115.4290	0.000	1	115.4290	0.000	1	115.4080	1.342	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(H){2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO){1|O<2>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.8910	0.000	1	116.8910	0.000	1	116.8910	0.000	1	115.4080	1.342	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(N[6]C[6]2)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(N[6]C[6]2){2|C<3>,3|C<4>,7|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.0670	0.000	1	114.0670	0.000	1	114.6560	0.694	2	115.4080	1.342	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2){2|C<3>,3|C<4>,7|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.2450	0.000	1	115.2450	0.000	1	114.6560	0.694	2	115.4080	1.342	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:N[6]-4:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(N[6]C[6]2H){2|C<3>,3|C<4>,7|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:3:4:1:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6,6]-3:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6,6]C[3])	115.4740	0.047	2	115.4740	0.002	2	115.4740	0.002	2	115.4740	0.002	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:2:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]2C[3])	118.2900	0.000	1	118.2900	0.000	1	118.2900	0.000	1	118.2900	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:2:2:	4:	C[3,5,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,5,6]-4:C[3,6]-4:O[6]-2:O[6]-2:	C[3,6]-4:	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]O[6]2)(C[6]C[6]CH)(H)	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(O[6]C[6])2	H(C[3,6]C[3,5,6]C[3,6]C[6])	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]O[6]2)(C[6]C[6]CH)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C[3,6](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(O[6]C[6])2{1|C<2>,1|O<2>,2|C<3>,3|C<4>,7|H<1>}	H(C[3,6]C[3,5,6]C[3,6]C[6])	114.6455	0.788	2	114.6455	0.622	2	114.6455	0.622	2	114.6455	0.622	2	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:2:3:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H){1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]2C[3])	115.8630	0.000	1	115.8630	0.000	1	115.8630	0.000	1	115.8630	0.000	1	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6,6]O)(H){1|O<2>,4|C<4>,6|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.5730	0.000	1	114.5730	0.000	1	114.4195	0.047	2	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H)	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]O[6]O)(H){1|H<1>,1|O<2>,4|C<4>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.2660	0.000	1	114.2660	0.000	1	114.4195	0.047	2	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.5470	0.000	1	115.5470	0.000	1	115.2023	0.446	6	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2390	0.000	1	114.6425	0.326	2	115.2023	0.446	6	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.0460	0.000	1	114.6425	0.326	2	115.2023	0.446	6	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H){1|C<3>,1|H<1>,1|S<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.9330	0.000	1	114.9330	0.000	1	115.2023	0.446	6	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H){1|C<3>,1|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.2050	0.000	1	115.2050	0.000	1	115.2023	0.446	6	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.2440	0.000	1	116.2440	0.000	1	115.2023	0.446	6	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:I-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I){1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.3167	0.287	4	115.3167	0.082	4	115.3167	0.082	4	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3,6]C[3,6]C[6,6]C[3])	114.7090	0.000	1	114.7090	0.000	1	114.7090	0.000	1	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.0800	0.000	1	116.0800	0.000	1	115.5425	0.578	2	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){1|N<3>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.0050	0.000	1	115.0050	0.000	1	115.5425	0.578	2	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]OO)(H)	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H)	H(C[3,6]C[3,6]C[5,6]C[3])	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]OO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[5,6]C[3])	115.3860	0.000	1	115.3860	0.000	1	115.3860	0.000	1	115.1562	0.324	16	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:2:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.0900	0.000	1	114.0900	0.000	1	114.0900	0.000	1	114.1968	0.114	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:2:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Br2)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]C)(OC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Br2)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.1870	0.000	1	114.1870	0.000	1	114.2323	0.164	3	114.1968	0.114	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:2:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:O-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]C)(OC){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2550	0.570	2	114.2550	0.325	2	114.2323	0.164	3	114.1968	0.114	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[6]O[6])(C[3,6]C[3,6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6]C[3,6,6]C[6a]C[6])(C[3,6,6]C[3,6]C[6]O[6])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	C[3,6](C[3,6,6]C[3,6]C[6]O[6])(C[3,6]C[3,6,6]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<4>,4|C<3>,5|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	113.7090	0.000	1	113.7090	0.000	1	113.7090	0.000	1	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	114.5110	0.000	1	114.5110	0.000	1	114.7063	0.082	3	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CO)(H){1|C<3>,1|H<1>,1|O<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO){1|C<3>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	114.5730	0.000	1	114.5730	0.000	1	114.7063	0.082	3	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|P<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.0350	0.000	1	115.0350	0.000	1	114.7063	0.082	3	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO){1|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.4355	0.380	2	115.4355	0.144	2	115.4355	0.144	2	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N[5]-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(N[5]C[5]2)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(N[5]C[5]2){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.5250	0.000	2	115.5250	0.000	2	115.5250	0.000	2	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]O[6]O)(SC[6a]O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]O[6]O)(SC[6a]O){1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.4760	0.000	1	115.4760	0.000	1	116.0115	0.574	2	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]O)(SC[6a]O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]O)(SC[6a]O){1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.5470	0.000	1	116.5470	0.000	1	116.0115	0.574	2	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]H){1|N<3>,2|C<3>,5|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.5040	0.000	1	114.5040	0.000	1	114.5040	0.000	1	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H){1|H<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.5710	0.000	1	114.5710	0.000	1	115.7230	2.654	2	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H){1|H<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.8750	0.000	1	116.8750	0.000	1	115.7230	2.654	2	115.2094	0.763	13	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:4:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-3:S-4:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]S)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[3,6](C[3,6,6]C[3,6]C[6,6]H)(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]O)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	115.1680	0.000	1	115.1680	0.000	1	115.1680	0.000	1	114.5260	0.529	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[5a]-3:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6]C[3,6,6]C[5a]C[6])(C[3,6,6]C[3,6]C[6]2)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[5a]C[5a]N[5a])(C[6]N[6]HH)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6]C[3,6,6]C[5a]C[6])(C[3,6,6]C[3,6]C[6]2)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|C<3>,2|N<3>,5|H<1>}	C[3,6](C[3,6,6]C[3,6]C[6]2)(C[3,6]C[3,6,6]C[6]H)(C[5a]C[5a]N[5a])(C[6]N[6]HH){1|C<4>,2|S<4>,4|C<3>,6|H<1>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	114.1225	0.312	2	114.1225	0.097	2	114.1225	0.097	2	114.5260	0.529	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]O)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]O)(CH3){1|C<4>,1|S<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.4490	0.000	1	115.4490	0.000	1	114.5080	1.771	2	114.5260	0.529	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H){1|C<3>,1|H<1>,1|O<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3){1|C<3>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	113.5670	0.000	1	113.5670	0.000	1	114.5080	1.771	2	114.5260	0.529	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:3:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]2H){1|C<4>,2|C<3>,2|N<3>,7|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.7270	0.000	1	114.7270	0.000	1	114.7270	0.000	1	114.5260	0.529	6	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,6]-4:C[6]-4:H-1:	C[3,5]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H)	H(C[3,6]C[3,5]C[3,6]C[6])	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H){1|N<2>,3|C<3>,4|H<1>}	C[3,6](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]H)(C[6]C[6]HH)(H){1|N<2>,3|C<3>,4|H<1>}	H(C[3,6]C[3,5]C[3,6]C[6])	115.9973	0.922	4	115.9973	0.850	4	115.9973	0.850	4	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<2>,4|H<1>,6|C<4>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){5|H<1>,6|C<4>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	112.9820	0.000	1	113.3675	0.297	2	113.3675	0.297	2	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6,6]C[3,6]C[6])	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){5|H<1>,6|C<4>}	C[3,6](C[3,6,6]C[3,6]C[5,6]C[6])(C[3,6]C[3,6,6]C[6]H)(C[6]C[6]HH)(H){1|O<2>,4|H<1>,6|C<4>}	H(C[3,6]C[3,6,6]C[3,6]C[6])	113.7530	0.000	1	113.3675	0.297	2	113.3675	0.297	2	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H){1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]2C[3])	115.8550	0.000	1	115.8550	0.000	1	115.4490	0.640	4	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]2C[3])	114.8330	0.000	1	114.8330	0.000	1	115.4490	0.640	4	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,1|N<3>,5|C<3>}	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,6|C<3>}	H(C[3,6]C[3,6]2C[3])	114.7310	0.000	1	115.5540	1.355	2	115.4490	0.640	4	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,6|C<3>}	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,1|N<3>,5|C<3>}	H(C[3,6]C[3,6]2C[3])	116.3770	0.000	1	115.5540	1.355	2	115.4490	0.640	4	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.4620	0.311	2	114.4620	0.097	2	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.1965	0.426	2	115.4657	0.208	4	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.7350	0.392	2	115.4657	0.208	4	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.1090	0.230	7	115.4061	0.375	18	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.8685	0.005	2	115.4061	0.375	18	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.7285	0.193	2	115.4061	0.375	18	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.0504	0.171	7	115.4061	0.375	18	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.8050	0.100	2	114.8050	0.010	2	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<2>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	114.9150	0.000	1	115.2572	0.570	4	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	115.4650	0.000	1	115.2572	0.570	4	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.4470	0.000	1	115.2572	0.570	4	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.2020	0.000	1	115.2572	0.570	4	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<4>,2|H<1>,2|O<2>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.2780	0.000	1	115.2780	0.000	1	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.8860	0.173	2	114.8860	0.030	2	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2180	0.000	1	114.3670	0.703	4	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.5940	0.000	1	114.3670	0.703	4	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<2>,1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.8010	0.000	1	114.3670	0.703	4	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.8550	0.000	1	114.3670	0.703	4	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.7545	0.602	2	114.1622	0.450	6	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|N<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.1750	0.000	1	114.1622	0.450	6	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.3835	0.145	2	114.1622	0.450	6	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|N<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.5220	0.000	1	114.1622	0.450	6	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6]C[3]C[6])	116.9180	0.000	1	116.9180	0.000	1	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.2110	0.375	2	115.2110	0.140	2	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H){2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H){2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.7995	0.218	2	114.7995	0.048	2	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]TiC)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]TiC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]TiC)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]TiC)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2450	0.266	2	114.2450	0.071	2	115.0331	0.593	50	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|O<2>,2|H<1>,5|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	114.2580	0.000	1	114.2580	0.000	1	114.2580	0.000	1	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|O<1>,2|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	114.2310	0.000	1	114.5975	0.269	2	114.4850	0.172	3	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){2|O<2>,3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.9640	0.000	1	114.5975	0.269	2	114.4850	0.172	3	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|S<2>,3|H<1>}	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2600	0.000	1	114.2600	0.000	1	114.4850	0.172	3	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:P[3]-4:C[6]-4:H-1:	C[3,6]-4:P[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6]P[3]H)(P[3]C[3,6]ClW)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[6]P[3]H)(P[3]C[3,6]ClW)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[6]P[3])	C[3,6](C[3,6]C[6]P[3]H)(P[3]C[3,6]ClW)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[6]P[3]H)(P[3]C[3,6]ClW)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[6]P[3])	114.2525	0.636	2	114.2525	0.404	2	114.2525	0.404	2	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){3|C<3>,3|H<1>}	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){3|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2215	0.941	2	114.2215	0.886	2	114.2215	0.886	2	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[5,6]C[3])	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|O<2>,2|H<1>,5|C<4>}	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[5,6]C[3])	116.4850	0.000	1	116.4850	0.000	1	116.4850	0.000	1	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|O<1>,2|H<1>,4|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	114.6880	0.000	1	114.2690	0.351	2	114.7063	0.749	3	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){2|O<2>,3|C<4>,3|H<1>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6,6]C[3])	113.8500	0.000	1	114.2690	0.351	2	114.7063	0.749	3	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|S<2>,3|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	115.5810	0.000	1	115.5810	0.000	1	114.7063	0.749	3	114.9922	0.750	72	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]HO)(CC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]HO)(CC){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.6220	0.000	1	114.6220	0.000	1	114.6220	0.000	1	113.3211	3.928	7	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:O-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(OC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(OC){1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	112.0280	3.844	2	112.0280	14.775	2	112.8982	5.080	5	113.3211	3.928	7	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:O-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(OC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|H<1>,2|C<4>,2|O<2>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(OC){1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.1195	0.743	2	114.1195	0.552	2	112.8982	5.080	5	113.3211	3.928	7	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:O-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(OC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(OC){1|C<3>,1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	112.1960	0.000	1	112.1960	0.000	1	112.8982	5.080	5	113.3211	3.928	7	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:2:	4:	C[3,6]-4:C[6]-4:C[3]-4:H-1:	C[3,6]-4:C[6]-4:C[3]-4:O-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(OC)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(OC){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	114.1350	0.000	1	114.1350	0.000	1	114.1350	0.000	1	113.3211	3.928	7	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O){1|I<1>,2|C<3>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.3725	0.059	2	115.2190	0.072	3	115.4853	0.332	4	115.4853	0.332	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O){3|C<3>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.9120	0.000	1	115.2190	0.072	3	115.4853	0.332	4	115.4853	0.332	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(C[6]C[6]2)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(C[6]C[6]2){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.2840	0.000	1	116.2840	0.000	1	115.4853	0.332	4	115.4853	0.332	4	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2090	0.066	2	112.3875	2.066	6	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	111.4767	0.353	4	112.3875	2.066	6	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[6]CH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	109.3870	0.000	1	109.3870	0.000	1	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(CHHO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(CHHO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.5180	0.000	1	114.5180	0.000	1	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	135.1280	0.000	1	117.7206	100.400	5	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.3688	2.758	4	117.7206	100.400	5	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CCCH){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.7390	0.000	1	113.7390	0.000	1	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H){2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.6410	0.000	1	113.6410	0.000	1	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H){2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.5390	0.000	1	112.8160	6.446	3	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	112.4545	3.480	2	112.8160	6.446	3	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CCHH){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.9540	0.000	1	113.9540	0.000	1	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H){1|C<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,1|W<7>}	H(C[3,6]C[3,6]C[3]C[6])	115.8080	0.000	1	115.8080	0.000	1	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO){1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.4840	0.000	1	114.4840	0.000	1	114.1384	26.935	21	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:N[6]-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(C[6]C[6]HH)(N[6]C[6]2H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){3|C<4>,5|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]FF)(C[6]C[6]HH)(N[6]C[6]2H){3|C<4>,8|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.7410	0.000	1	113.7410	0.000	1	113.7410	0.000	1	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[6]-4:C[3]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.7960	0.000	1	115.7960	0.000	1	115.7960	0.000	1	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[5,6,6]-4:C[3,6]-4:C[3]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H)	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3){2|C<3>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.7060	0.000	1	114.7060	0.000	1	114.7060	0.000	1	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]C)(C[6,6]C[3x6]C[6]H)(C[3]C[3,6]Br2)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6]Br2)(CH3)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[3,6]C[6,6]C[3]C)(C[6,6]C[3x6]C[6]H)(C[3]C[3,6]Br2)(H){4|C<4>,4|H<1>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6]Br2)(CH3){1|N<3>,2|C<4>,5|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	114.9200	0.000	1	114.9200	0.000	1	114.9200	0.000	1	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH){1|C<4>,2|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.8085	0.359	2	114.8085	0.129	2	114.8085	0.129	2	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(H){1|C<3>,2|H<1>,5|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Br2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	115.0700	0.328	2	115.0700	0.108	2	115.1372	0.061	4	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(H)	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3)	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(H){1|C<3>,2|H<1>,5|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(CH3){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	115.2045	0.237	2	115.2045	0.056	2	115.1372	0.061	4	114.3947	18.190	31	116.2728	6.495	699	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:3:4:1:	4:3:3:1:	4:	C[6,6a]-3:N[3,6]-3:C[3]-4:H-1:	C[3,6]-4:N[3,6]-3:C-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[3]S[6])(C[3]N[3,6]CH)(H)	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H)	H(C[3,6]C[6,6a]N[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[3]S[6])(C[3]N[3,6]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H){1|O<2>,2|C<3>,2|O<1>}	H(C[3,6]C[6,6a]N[3,6]C[3])	115.3530	0.000	1	115.3530	0.000	1	115.3530	0.000	1	115.3530	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:3:1:1:	4:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[3,6]-4:	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	H(C[3,6]N[3,6]C[3]C[6])	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H){1|C<3>,1|C<4>,1|O<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[3,6]N[3,6]C[3]C[6])	115.6620	0.000	1	115.8490	0.070	2	115.8490	0.070	2	115.8490	0.070	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:3:1:1:	4:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[3,6]-4:	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	H(C[3,6]N[3,6]C[3]C[6])	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H){1|O<1>,2|C<4>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[3,6]N[3,6]C[3]C[6])	116.0360	0.000	1	115.8490	0.070	2	115.8490	0.070	2	115.8490	0.070	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:3:4:1:	4:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	C[3,6]-4:N[3,6]-3:C-4:H-1:	C[3,6]-4:	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H)	H(C[3,6]N[3,6]C[3]C[6])	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H){1|O<1>,2|C<4>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[3,6]N[3,6]C[3]C[6])	114.5175	0.258	2	114.5175	0.067	2	114.5175	0.067	2	114.5175	0.067	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N[6])(C[3]C[3,6]Cl2)(H)	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[6,6a]C[3,6]H)(Cl)2	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N[6])(C[3]C[3,6]Cl2)(H){2|C<3>,3|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[6,6a]C[3,6]H)(Cl)2{2|C<3>,2|H<1>,3|C<4>}	H(C[3,6]C[6,6a]C[3,6]C[3])	113.4555	0.135	2	113.4555	0.018	2	113.4555	0.018	2	114.2920	2.108	3	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.9650	0.000	1	115.9650	0.000	1	115.9650	0.000	1	114.2920	2.108	3	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	H(C[3,6]C[5a,6]C[3,6]C[3])	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|Cl<1>,1|N<2>,2|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|Cl<1>,1|N<3>,2|N<2>}	H(C[3,6]C[5a,6]C[3,6]C[3])	116.3075	0.258	2	116.3075	0.067	2	116.3075	0.067	2	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	H(C[3,6]C[5a,6]C[3,6]C[3])	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){6|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	H(C[3,6]C[5a,6]C[3,6]C[3])	116.6090	0.000	1	116.6090	0.000	1	116.6090	0.000	1	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:B[5]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]B[5]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]B[5]H)(H){1|H<1>,1|O<1>,2|C<3>,3|O<2>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[3,6]C[6,6a]C[3,6]C[3])	117.0140	0.000	1	117.0140	0.000	1	117.0140	0.000	1	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.2050	0.000	1	115.2050	0.000	1	115.0058	1.264	8	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6]C[6,6a]C[3,6]C[3])	112.9780	0.000	1	114.8540	7.039	2	115.0058	1.264	8	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|H<1>,1|N<3>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|N<3>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	116.7300	0.000	1	114.8540	7.039	2	115.0058	1.264	8	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|F<1>,1|H<1>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	114.3670	0.348	2	114.6300	0.268	3	115.0058	1.264	8	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|H<1>,1|O<2>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.1560	0.000	1	114.6300	0.268	3	115.0058	1.264	8	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N)(C[3]C[3,6]CH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N)(C[3]C[3,6]CH)(H){1|N<2>,2|C<3>,2|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H){1|H<1>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.6215	0.081	2	115.6215	0.007	2	115.0058	1.264	8	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.4280	0.000	1	115.4280	0.000	1	115.4280	0.000	1	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.2540	0.000	1	115.2540	0.000	1	115.4990	0.059	3	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)2(C[6a]C[6a]2)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,6|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)2(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.6215	0.168	2	115.6215	0.028	2	115.4990	0.059	3	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H){1|C<4>,3|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,4|C<3>,4|H<1>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.8480	0.318	2	115.8480	0.101	2	115.8480	0.101	2	115.5503	0.948	18	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C[3,6]-4:	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	H(C[3,6]C[5a,6]C[3,6]C[3])	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){2|C<4>,3|H<1>,4|C<3>}	H(C[3,6]C[5a,6]C[3,6]C[3])	115.2070	0.000	1	115.2070	0.000	1	115.7590	0.609	2	115.7437	1.087	6	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C[3,6]-4:	C[3,6](C[5a,6]C[5a,6]N[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	H(C[3,6]C[5a,6]C[3,6]C[3])	C[3,6](C[5a,6]C[5a,6]N[5a])(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,2|C<4>,5|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[3,6]C[5a,6]C[3,6]C[3])	116.3110	0.000	1	116.3110	0.000	1	115.7590	0.609	2	115.7437	1.087	6	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6]C[6,6a]C[3,6]C[3])	116.2410	0.000	1	116.2410	0.000	1	115.7360	1.609	4	115.7437	1.087	6	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6]C[6,6a]C[3,6]C[3])	114.7170	0.380	2	114.7170	0.145	2	115.7360	1.609	4	115.7437	1.087	6	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|H<1>,1|O<2>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2{1|O<2>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	117.2690	0.000	1	117.2690	0.000	1	115.7360	1.609	4	115.7437	1.087	6	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:3:4:	4:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-4:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]C)(C[3,6]C[3]N[6]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]N[6]H)(C[6a]C[6a]2)(CH3)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]C)(C[3,6]C[3]N[6]H)(H){2|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]N[6]H)(C[6a]C[6a]2)(CH3){3|H<1>,5|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.6710	0.000	1	115.6710	0.000	1	115.6710	0.000	1	115.6710	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:Br-1:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]BrC)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]HH)(Br)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]BrC)(H){1|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)2(CC[6a]HH)(Br){4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.5965	0.169	2	115.5965	0.029	2	115.5965	0.029	2	115.5965	0.029	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	3:4:4:1:	4:4:4:3:	4:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){2|H<1>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO){1|H<1>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	113.3960	0.000	1	113.3960	0.000	1	113.3960	0.000	1	113.3960	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[6]-4:N[3,6]-3:C[3]-4:H-1:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[3,6]-4:	C[3,6](C[6]C[6a]O[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	H(C[3,6]N[3,6]C[3]C[6])	C[3,6](C[6]C[6a]O[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(H){1|C<4>,4|C<3>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(C[3,6]N[3,6]C[3]C[6])	115.0610	0.000	1	115.0610	0.000	1	115.0610	0.000	1	115.0610	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:3:4:1:	4:3:3:1:	4:	C[3]-4:N[3,6]-3:C[6]-4:H-1:	C[3,6]-4:N[3,6]-3:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3]N[3,6]C[6a]H)(N[3,6]C[3]C[6])(C[6]O[6]CO)(H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6a]C[6a]2)(H)	H(C[3,6]N[3,6]C[3]C[6])	C[3,6](C[3]N[3,6]C[6a]H)(N[3,6]C[3]C[6])(C[6]O[6]CO)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6a]C[6a]2)(H){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	H(C[3,6]N[3,6]C[3]C[6])	114.9585	0.177	2	114.9585	0.032	2	114.9585	0.032	2	114.9585	0.032	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3,6]-4:C[6,6]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2{1|C<3>,1|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6,6]C[3])	114.1430	0.099	2	114.1430	0.010	2	114.1430	0.010	2	115.2203	0.652	7	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(H){2|H<1>,5|C<3>}	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2{1|H<1>,5|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.6512	0.405	5	115.6512	0.164	5	115.6512	0.164	5	115.2203	0.652	7	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3,5,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H)	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H)	H(C[3,6]C[3,5,6]C[6,6a]C[3])	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,6|C<3>}	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,6|C<3>}	H(C[3,6]C[3,5,6]C[6,6a]C[3])	116.6450	0.000	1	116.6450	0.000	1	116.6450	0.000	1	115.5670	2.324	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H)	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H){1|H<1>,8|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	114.4890	0.000	1	114.4890	0.000	1	114.4890	0.000	1	115.5670	2.324	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(H){2|C<4>,2|H<1>,4|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H){1|H<1>,2|C<4>,4|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	114.9670	0.000	1	114.9670	0.000	1	114.9670	0.000	1	115.3310	0.166	5	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[3]H)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H)	H(C[3,6]C[6,6a]C[3,6]C[3])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[3]H)(H){2|C<4>,3|H<1>,5|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H){3|H<1>,7|C<3>}	H(C[3,6]C[6,6a]C[3,6]C[3])	115.4220	0.408	4	115.4220	0.167	4	115.4220	0.167	4	115.3310	0.166	5	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:3:4:1:	4:4:4:3:	4:	C[3,6]-4:C[6]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]N[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(H){1|C<4>,3|C<3>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO){1|C<4>,1|N<2>,2|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.1700	0.041	2	115.1700	0.002	2	115.1700	0.002	2	115.7345	0.830	4	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:3:4:1:	4:4:4:3:	4:	C[3,6]-4:N[6]-3:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO)	H(C[3,6]C[3,6]C[3]N[6])	C[3,6](C[3,6]C[3]C[6]H)(N[6]C[6a]C[6])(C[3]C[3,6]CC)(H){1|C<4>,1|N<2>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO){1|C<4>,1|N<2>,2|C<3>}	H(C[3,6]C[3,6]C[3]N[6])	116.2990	1.102	2	116.2990	1.214	2	116.2990	1.214	2	115.7345	0.830	4	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[6a]-3:C[3,6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H){1|H<1>,2|O<1>,7|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.6960	0.000	1	115.6960	0.000	1	115.6960	0.000	1	115.6960	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H)	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	H(C[3,6]C[3,3,6]C[3]C[6])	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H){1|C<4>,3|H<1>}	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>}	H(C[3,6]C[3,3,6]C[3]C[6])	114.9260	2.193	2	114.9260	4.811	2	114.9260	4.811	2	116.0096	4.542	5	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H)	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2	H(C[3,6]C[3,5,6]C[3]C[6])	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	H(C[3,6]C[3,5,6]C[3]C[6])	115.3890	0.000	1	115.3890	0.000	1	115.3890	0.000	1	116.0096	4.542	5	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H)	C[3](C[3,6]C[3,6]C[6]H)2(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.5680	0.000	1	115.5680	0.000	1	117.4035	6.738	2	116.0096	4.542	5	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	119.2390	0.000	1	119.2390	0.000	1	117.4035	6.738	2	116.0096	4.542	5	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:2:2:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:O-2:O-2:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H)	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(OC)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]OO)(C[6]C[6]C)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(OC)2{1|H<1>,2|C<3>,2|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	115.4690	0.000	1	115.4690	0.000	1	115.4690	0.000	1	115.4690	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:B[5]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H){2|C<3>,2|O<2>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	115.0910	0.000	1	115.0910	0.000	1	115.0910	0.000	1	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H){1|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	116.0340	0.000	1	116.0340	0.000	1	116.0584	0.387	9	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|N<3>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.8480	0.000	1	116.8480	0.000	1	116.0584	0.387	9	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	116.9130	0.000	1	116.9130	0.000	1	116.0584	0.387	9	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H){1|N<2>,1|N<3>}	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|Cl<1>,1|N<3>,2|N<2>}	H(C[3,6]C[3,6]C[3]C[6])	116.1115	0.054	2	116.1115	0.003	2	116.0584	0.387	9	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.6427	0.701	3	115.6427	0.492	3	116.0584	0.387	9	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H){1|S<4>,2|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|N<3>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.5800	0.000	1	115.5800	0.000	1	116.0584	0.387	9	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:N-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H){1|O<1>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.7530	0.000	1	115.7530	0.000	1	115.7530	0.000	1	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H){1|H<1>,1|O<2>,3|C<3>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,5|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	112.2350	0.000	1	112.2350	0.000	1	114.7645	4.776	4	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){1|N<3>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	117.2590	0.000	1	117.2590	0.000	1	114.7645	4.776	4	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H){1|H<1>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,5|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	113.8580	0.000	1	113.8580	0.000	1	114.7645	4.776	4	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.7060	0.000	1	115.7060	0.000	1	114.7645	4.776	4	115.6285	1.598	15	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:2:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-2:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(CN)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){2|H<1>,3|C<3>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(CN){4|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	115.8370	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]O[6]C)(H){2|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2{1|O<2>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	113.8020	0.000	1	113.8020	0.000	1	113.8020	0.000	1	115.1944	3.891	13	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]Br)(C[3]C[3,6]C[6a]2)(C[6]C[6,6a]O)(H)	C[3](C[3,6]C[3,6]C[6]Br)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]Br)(C[3]C[3,6]C[6a]2)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	C[3](C[3,6]C[3,6]C[6]Br)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|H<1>,2|O<1>,6|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.5605	0.252	2	114.4753	3.565	3	114.4753	3.565	3	115.1944	3.891	13	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]Br)(C[3]C[3,6]C[6a]2)(C[6]C[6,6a]O)(H)	C[3](C[3,6]C[3,6]C[6]Br)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]Br)(C[3]C[3,6]C[6a]2)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	C[3](C[3,6]C[3,6]C[6]Br)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|O<1>,4|H<1>,6|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	112.3050	0.000	1	114.4753	3.565	3	114.4753	3.565	3	115.1944	3.891	13	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.6820	0.007	2	114.5250	0.073	4	115.5888	4.334	9	115.1944	3.891	13	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[3,6]O)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|H<1>,2|O<1>,4|C<3>,4|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	114.3680	0.346	2	114.5250	0.073	4	115.5888	4.334	9	115.1944	3.891	13	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[4,6]O)(H){1|O<1>,3|C<4>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.7685	0.535	2	116.7685	0.287	2	115.5888	4.334	9	115.1944	3.891	13	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|C<4>,1|O<1>,5|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|O<1>,4|H<1>,6|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	113.0190	0.000	1	116.5540	24.992	2	115.5888	4.334	9	115.1944	3.891	13	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]C)(C[6]C[6]O)(H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)2{2|C<4>,2|O<1>,4|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	120.0890	0.000	1	116.5540	24.992	2	115.5888	4.334	9	115.1944	3.891	13	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C[6a]-3:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]2)(C[3,6]C[3]C[6]H)(C[6]C[6]N)(H){1|H<1>,1|N<2>,5|C<3>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)2{2|N<2>,4|H<1>,6|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.5540	0.000	1	115.5540	0.000	1	115.5888	4.334	9	115.1944	3.891	13	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:3:4:	4:	C[3,6]-4:C[3]-4:N[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]N[6]H)(C[6a]C[6a]2)(CH3)	H(C[3,6]C[3,6]C[3]N[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]C)(N[6]C[6]H)(H){1|O<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]N[6]H)(C[6a]C[6a]2)(CH3){3|H<1>,5|C<3>}	H(C[3,6]C[3,6]C[3]N[6])	115.2270	0.000	1	115.2270	0.000	1	115.2270	0.000	1	115.2270	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H){3|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H){1|C<3>,4|H<1>,6|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	116.4820	0.000	1	116.4820	0.000	1	116.4820	0.000	1	116.8077	0.099	3	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:P-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]H)2(PC3)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(PC3)(H){2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.9705	0.196	2	116.9705	0.038	2	116.9705	0.038	2	116.8077	0.099	3	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN){1|O<1>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.4780	0.000	1	114.4780	0.000	1	114.4780	0.000	1	114.4780	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CC)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO){1|H<1>,1|N<2>,2|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.3750	0.000	1	115.3750	0.000	1	114.6420	1.075	2	114.6420	1.075	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO){1|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	113.9090	0.000	1	113.9090	0.000	1	114.6420	1.075	2	114.6420	1.075	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[3,5,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H)	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)(CH3)2	H(C[3,6]C[3,5,6]C[3]C[6])	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[3]C[3,5,6]CC)(C[6]C[6]O)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)(CH3)2{1|C<4>,1|N<3>,2|C<3>,2|O<1>}	H(C[3,6]C[3,5,6]C[3]C[6])	117.1850	0.000	1	117.1850	0.000	1	117.1850	0.000	1	113.4600	13.398	3	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]O)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3){1|O<1>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.3270	0.000	1	113.3270	0.000	1	111.5975	5.982	2	113.4600	13.398	3	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]O)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|O<1>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	109.8680	0.000	1	109.8680	0.000	1	111.5975	5.982	2	113.4600	13.398	3	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H)	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	H(C[3,6]C[3,3,6]C[3]C[6])	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H){1|C<3>,3|H<1>}	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<3>,1|O<2>,5|H<1>}	H(C[3,6]C[3,3,6]C[3]C[6])	117.7760	0.890	2	117.7760	0.791	2	117.7760	0.791	2	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,4,6]-4:C[3]-4:C[6]-4:H-1:	C[3,4,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2	H(C[3,6]C[3,4,6]C[3]C[6])	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	H(C[3,6]C[3,4,6]C[3]C[6])	114.8765	0.142	2	114.8765	0.020	2	114.8765	0.020	2	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	H(C[3,6]C[3,6,6]C[3]C[6])	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	H(C[3,6]C[3,6,6]C[3]C[6])	117.0860	0.000	1	117.0860	0.000	1	115.3333	2.429	3	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H)	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	H(C[3,6]C[3,6,6]C[3]C[6])	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H){1|C<3>,3|H<1>,4|C<4>}	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|C<3>,1|H<1>,1|O<2>,6|C<4>}	H(C[3,6]C[3,6,6]C[3]C[6])	114.1030	0.000	1	114.1030	0.000	1	115.3333	2.429	3	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2	H(C[3,6]C[3,6,6]C[3]C[6])	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6,6]C[3]C[6])	114.8110	0.000	1	114.8110	0.000	1	115.3333	2.429	3	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2340	0.000	1	112.0396	1.598	5	114.6656	37.757	7	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[3,6]CH)(H){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	111.4910	0.353	4	112.0396	1.598	5	114.6656	37.757	7	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(C[6]C[6]CH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Br)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	128.2830	0.000	1	128.2830	0.000	1	114.6656	37.757	7	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Br2)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Br)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Br2)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Br)2{1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.1780	0.000	1	114.1780	0.000	1	114.6656	37.757	7	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:F-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(Br)(F)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]BrF)(C[6]C[3,6]HH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(Br)(F){2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.4720	0.335	2	114.4720	0.112	2	114.4720	0.112	2	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	133.3530	0.000	1	116.2890	91.016	5	114.3842	27.290	17	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]CH)(H){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	112.0230	0.174	4	116.2890	91.016	5	114.3842	27.290	17	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[3,6]HH)(H){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.6960	0.075	2	113.6960	0.006	2	114.3842	27.290	17	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H){2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{1|C<4>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.6070	0.000	1	112.1253	13.928	3	114.3842	27.290	17	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]CH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	111.3845	4.956	2	112.1253	13.928	3	114.3842	27.290	17	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.9410	0.000	1	113.9410	0.000	1	114.3842	27.290	17	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]Cl2)(C[6]C[6,6a]HH)(H){2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(Cl)2{2|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.8090	0.222	2	114.8090	0.049	2	114.3842	27.290	17	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2{2|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.0810	0.000	1	113.0810	0.000	1	114.3842	27.290	17	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2{1|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.3740	1.891	2	113.3740	3.575	2	114.3842	27.290	17	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]Cl2)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(Cl)2{2|C<3>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	115.9300	0.000	1	115.9300	0.000	1	114.3842	27.290	17	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H){1|C<3>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.6810	0.000	1	114.6810	0.000	1	114.6810	0.000	1	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){3|C<4>,5|H<1>}	C[3](C[3,6]C[3,6]C[6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{4|C<4>,5|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.7390	0.000	1	113.7390	0.000	1	113.6007	2.865	3	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{2|C<3>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	115.2200	0.000	1	113.5315	5.702	2	113.6007	2.865	3	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:F-1:F-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]N[6])(C[3]C[3,6]FF)(C[6]C[6]HH)(H){2|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]N[6])(C[3,6]C[3,6]C[6]H)(F)2{2|C<3>,3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	111.8430	0.000	1	113.5315	5.702	2	113.6007	2.865	3	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	115.2383	0.304	3	115.2383	0.092	3	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.1470	0.000	1	116.1470	0.000	1	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H){1|C<3>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	113.5630	0.000	1	113.5630	0.000	1	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CO)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CO)(H){1|C<3>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	114.5800	0.000	1	114.5800	0.000	1	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|P<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|C<4>,1|P<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.9870	0.000	1	114.9870	0.000	1	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H){1|C<3>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|C<4>,1|W<7>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.8550	0.000	1	115.8550	0.000	1	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H){1|C<3>,1|C<4>}	C[3](C[3,6]C[3,6]C[6]H)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.1960	0.000	1	115.1960	0.000	1	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2{1|O<1>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.3203	0.325	4	115.3203	0.105	4	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2{1|C<4>,1|N<3>,1|O<1>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.4095	0.344	2	115.4095	0.119	2	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	115.5010	0.000	2	115.5010	0.000	2	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.5780	0.000	1	116.5780	0.000	1	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.7260	0.000	1	114.6150	0.025	2	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,3|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.5040	0.000	1	114.6150	0.025	2	115.2476	0.418	20	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:I-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I){2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.4870	0.000	1	114.4870	0.000	1	114.4870	0.000	1	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]C)(C[6,6]C[3x6]C[6]H)(C[3]C[3,6]Br2)(H)	C[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6,6]H)(Br)2	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[3,6]C[6,6]C[3]C)(C[6,6]C[3x6]C[6]H)(C[3]C[3,6]Br2)(H){4|C<4>,4|H<1>}	C[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6,6]H)(Br)2{2|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6,6]C[3])	113.7690	0.000	1	113.7690	0.000	1	113.7690	0.000	1	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	H(C[3,6]C[3,6]C[6,6]C[3])	119.2090	0.000	1	119.2090	0.000	1	117.6905	4.612	2	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H){1|N<3>,2|H<1>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[3,6]C[3,6]C[6,6]C[3])	116.1720	0.000	1	116.1720	0.000	1	117.6905	4.612	2	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[6]C[3,5,6]HH)(C[3]C[3,6]Cl2)(H){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(Cl)2{2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.4230	0.000	1	113.4230	0.000	1	113.4230	0.000	1	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:Br-1:Br-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Br)2	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]Br2)(H){1|C<3>,2|H<1>,5|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Br)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	115.0505	0.312	2	115.0505	0.097	2	115.0505	0.097	2	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:Cl-1:Cl-1:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Cl)2	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]Cl2)(H){1|C<3>,2|H<1>,5|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)(Cl)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	115.2355	0.234	2	115.2355	0.055	2	115.2355	0.055	2	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2{1|C<3>,1|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6,6]C[3])	115.4990	0.016	2	115.4990	0.000	2	115.4990	0.000	2	114.9486	11.005	68	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:2:2:	4:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:O-2:O-2:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]OO)(H)	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(OC)2	H(C[3,6]C[3,6]C[5,6]C[3])	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]OO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(OC)2{1|H<1>,2|C<3>,2|C<4>}	H(C[3,6]C[3,6]C[5,6]C[3])	115.3550	0.000	1	115.3550	0.000	1	115.3550	0.000	1	115.3550	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H)	C[3](C[3,6]C[3,6]2H)2(COO)(H)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	H(C[3,6]C[3,6]2C[3])	115.8250	0.000	1	115.8250	0.000	1	114.4605	3.724	2	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H)	C[3](C[3,6]C[3,6]2H)2(COO)(H)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	H(C[3,6]C[3,6]2C[3])	113.0960	0.000	1	113.0960	0.000	1	114.4605	3.724	2	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.5140	0.000	1	114.5140	0.000	1	114.5520	3.065	10	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.5230	0.000	1	114.5230	0.000	1	114.5520	3.065	10	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|N<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.1210	0.000	1	114.7377	0.438	3	114.5520	3.065	10	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.6550	0.000	1	114.7377	0.438	3	114.5520	3.065	10	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.4370	0.000	1	114.7377	0.438	3	114.5520	3.065	10	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){2|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.1975	0.377	2	115.1975	0.142	2	114.5520	3.065	10	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H){1|C<3>,1|H<1>,1|S<4>}	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.9130	0.000	1	114.9130	0.000	1	114.5520	3.065	10	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(H){2|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.8870	0.000	1	116.8870	0.000	1	114.5520	3.065	10	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){2|C<3>,2|H<1>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	110.0750	0.000	1	110.0750	0.000	1	114.5520	3.065	10	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.0370	0.000	1	115.0370	0.000	1	115.0370	0.000	1	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H){2|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,4|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.6935	0.325	2	115.6935	0.105	2	115.7110	0.935	4	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H){1|H<1>,5|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	114.5670	0.000	1	114.5670	0.000	1	115.7110	0.935	4	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H){1|H<1>,5|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|O<2>,5|C<3>,5|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.8900	0.000	1	116.8900	0.000	1	115.7110	0.935	4	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:N-3:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H){1|O<1>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.2650	0.000	1	116.2650	0.000	1	116.2650	0.000	1	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.7800	0.355	2	114.7800	0.126	2	115.1570	0.430	4	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.0790	0.000	1	116.0790	0.000	1	115.1570	0.430	4	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.9890	0.000	1	114.9890	0.000	1	115.1570	0.430	4	114.9643	1.985	22	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:2:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<4>,2|H<1>,2|O<2>}	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN){1|O<2>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	115.2250	0.000	1	115.2250	0.000	1	115.9290	0.991	2	115.9290	0.991	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:2:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HO)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN){1|O<2>,2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[3]C[6])	116.6330	0.000	1	116.6330	0.000	1	115.9290	0.991	2	115.9290	0.991	2	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,1|N<3>,5|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[3,6]C[3,6]2C[3])	114.6440	0.000	1	115.4550	1.315	2	115.4550	1.315	2	114.7087	1.030	7	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	H(C[3,6]C[3,6]2C[3])	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3,6]C[3,6]C[3]H)(C[3]C[3,6]C[6a]C)(H){1|H<1>,6|C<3>}	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){2|C<4>,3|H<1>,4|C<3>}	H(C[3,6]C[3,6]2C[3])	116.2660	0.000	1	115.4550	1.315	2	115.4550	1.315	2	114.7087	1.030	7	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.8120	0.000	1	115.8120	0.000	1	114.9383	0.573	3	114.7087	1.030	7	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C[3,6]-4:	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.5015	0.008	2	114.5015	0.000	2	114.9383	0.573	3	114.7087	1.030	7	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C[3,6]-4:	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(COO)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3]C[3,6]C[6a]C)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){3|C<3>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(COO){4|C<3>,6|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.6180	0.266	2	113.6180	0.071	2	113.6180	0.071	2	114.7087	1.030	7	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.7760	0.000	1	115.7760	0.000	1	115.5580	0.037	3	115.5580	0.037	3	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.4850	0.000	1	115.4850	0.000	1	115.5580	0.037	3	115.5580	0.037	3	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H){1|C<4>,3|C<3>}	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[3]C[6])	115.4130	0.000	1	115.4130	0.000	1	115.5580	0.037	3	115.5580	0.037	3	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-2:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CC[6a]CH)(CN){1|O<1>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.0950	0.000	1	115.0950	0.000	1	115.0950	0.000	1	115.0950	0.000	1	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[5,6]-4:C[3]-4:H-1:	C[3,5,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]CC)(H)	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)(CH3)2	H(C[3,6]C[3,5,6]C[5,6]C[3])	C[3,6](C[3,5,6]C[5,6,6a]C[3]C[5])(C[5,6]C[5,6]C[5]O)(C[3]C[3,5,6]CC)(H){1|N<3>,1|O<1>,2|C<4>,2|O<2>,3|C<3>}	C[3](C[3,5,6]C[5,6,6a]C[3,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)(CH3)2{1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[3,6]C[3,5,6]C[5,6]C[3])	114.1110	0.000	1	114.1110	0.000	1	114.1110	0.000	1	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.2260	0.436	2	115.4958	0.208	4	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[5,6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.7655	0.380	2	115.4958	0.208	4	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3)	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[3](C[3,6]C[3,6]C[6]H)2(CCHH)(CH3){1|O<1>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.5680	0.000	1	115.5680	0.000	1	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<3>,1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.8229	0.623	9	115.3483	0.380	20	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.8585	0.005	2	115.3483	0.380	20	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<3>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<3>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.7440	0.239	2	115.3483	0.380	20	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6,6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<3>,1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.0506	0.179	7	115.3483	0.380	20	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<2>,1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.9320	0.000	1	115.2722	0.565	4	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.4770	0.000	1	115.2722	0.565	4	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<4>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.4660	0.000	1	115.2722	0.565	4	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	116.2140	0.000	1	115.2722	0.565	4	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|O<1>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	117.2890	0.000	1	114.5785	1.085	13	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<4>,2|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2410	0.000	1	114.5785	1.085	13	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{1|C<3>,1|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.8985	0.179	2	114.5785	1.085	13	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.7405	0.568	2	114.5785	1.085	13	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|N<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.1410	0.000	1	114.5785	1.085	13	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.1053	0.514	3	114.5785	1.085	13	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	115.5730	0.000	1	114.5785	1.085	13	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6]H)2(CH3)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.8410	0.031	2	114.5785	1.085	13	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|H<1>,2|C<4>,2|O<2>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.0805	0.672	2	113.0520	6.492	4	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[3]C[6]O)(C[3]C[3,6]CC)(C[6]C[6]CH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]O)(CH3)2{1|C<3>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	112.0235	3.846	2	113.0520	6.492	4	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[5,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2980	0.000	1	114.2980	0.000	1	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|C<3>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.2150	0.000	1	114.3057	0.389	3	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){1|C<4>,1|S<2>,3|H<1>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|S<2>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	113.7320	0.000	1	114.3057	0.389	3	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(C[3,6]C[3,6]C[3]C[6])	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]CC)(C[6]C[6]HH)(H){2|H<1>,3|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[3]C[6])	114.9700	0.000	1	114.3057	0.389	3	114.8910	1.340	50	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[5,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(C[3,6]C[3,6]C[5,6]C[3])	C[3,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|O<2>,2|H<1>,5|C<4>}	C[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[5,6]C[3])	116.4850	0.000	1	116.4850	0.000	1	116.4850	0.000	1	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|O<1>,2|H<1>,4|C<4>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|C<3>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	114.6460	0.000	1	114.2430	0.325	2	114.5077	0.373	3	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[6,6]C[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){2|O<2>,3|C<4>,3|H<1>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{3|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	113.8400	0.000	1	114.2430	0.325	2	114.5077	0.373	3	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3,6]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C-4:C-4:	C[3,6]-4:	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2	H(C[3,6]C[3,6]C[6,6]C[3])	C[3,6](C[6,6]C[6,6]S[6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]CC)(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(CH3)2{1|S<2>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6,6]C[3])	115.0370	0.000	1	115.0370	0.000	1	114.5077	0.373	3	114.8849	1.296	55	115.1182	4.053	262	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	H(C[3]C[3,3,6]C[3,6]H)	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<3>,1|O<2>,5|H<1>}	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	H(C[3]C[3,3,6]C[3,6]H)	116.1352	2.465	4	118.1557	9.533	8	118.1557	9.533	8	118.1557	9.533	8	118.1557	9.533	8	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2	H(C[3]C[3,3,6]C[3,6]H)	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[3,3,6](C[3,6]C[3]C[6]H)2(C[3]C[3,6]HH)2{1|O<1>,1|O<2>,2|H<1>}	H(C[3]C[3,3,6]C[3,6]H)	120.1762	2.298	4	118.1557	9.533	8	118.1557	9.533	8	118.1557	9.533	8	118.1557	9.533	8	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:3:4:1:	4:3:3:4:	4:	C[3,3]-4:N[3]-3:C-4:H-1:	C[3,6]-4:N[3,6]-3:N[3]-3:C[3]-4:	C[3]-4:	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H)	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH)	H(C[3]C[3,3]N[3]C)	C[3](C[3,3]C[3,6]N[3,6]N[3])(N[3]C[3,3]N[5])(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	C[3,3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(N[3]C[3]N[5])(C[3]N[3]CH){1|O<1>,1|O<2>,2|C<3>,3|C<4>}	H(C[3]C[3,3]N[3]C)	116.3040	0.000	1	116.3040	0.000	1	116.3040	0.000	1	116.3040	0.000	1	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	3:4:4:4:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-3:C[3,3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2	H(C[3]C[3,3]C[3]H)	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,2|C<4>}	C[3,3](C[3]C[3,3]C[4])(C[3,3]C[3]3)(C[3]C[3]HH)2{1|C<3>,1|C<4>,4|H<1>}	H(C[3]C[3,3]C[3]H)	117.4529	1.096	14	117.4529	1.201	14	117.4529	1.201	14	117.4529	1.201	14	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:1:	4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	H(C[3]C[3,3]2H)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2{2|H<1>}	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(H)	H(C[3]C[3,3]2H)	117.7046	0.046	7	117.7046	0.002	7	117.7046	0.002	7	117.7046	0.002	7	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:2:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2	C[3,3](C[3,4]C[4]2O[3])(C[3]C[3]HH)2(O[3]C[3,4])	H(C[3]C[3,3]C[3]H)	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2{2|C<4>}	C[3,3](C[3,4]C[4]2O[3])(C[3]C[3]HH)2(O[3]C[3,4]){1|N<3>,4|H<1>}	H(C[3]C[3,3]C[3]H)	117.9423	0.033	4	117.9423	0.001	4	117.9423	0.001	4	117.9423	0.001	4	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:3:	4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(C[6a]C[6a]2)	H(C[3]C[3,3]2H)	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2{2|C<3>,2|H<1>}	C[3,3](C[3,3]C[3]2S)(C[3]C[3,3]HH)2(C[6a]C[6a]2){2|C<3>,2|H<1>}	H(C[3]C[3,3]2H)	118.5891	1.064	36	118.5891	1.132	36	118.5891	1.132	36	118.5235	1.095	39	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:3:	4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:S-3:	C[3]-4:	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]O)	H(C[3]C[3,3]2H)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2{2|H<1>}	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]O)	H(C[3]C[3,3]2H)	117.7360	0.027	3	117.7360	0.001	3	117.7360	0.001	3	118.5235	1.095	39	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:4:	4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3]-4:	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	H(C[3]C[3,3]2H)	C[3](C[3,3]C[3,3]C[3]H)(C[3,3]C[3,3]C[3]S)(H)2{2|H<1>}	C[3,3](C[3,3]C[3]2H)(C[3]C[3,3]HH)2(SC[6a]OO)	H(C[3]C[3,3]2H)	117.6650	0.043	3	117.6650	0.002	3	118.1625	0.804	39	117.9454	0.762	93	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:4:	4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:C[3]-4:S-4:	C[3]-4:	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO)	H(C[3]C[3,3]2H)	C[3](C[3,3]C[3,3]C[6a]C[3])(C[3,3]C[3,3]C[3]S)(H)2{2|C<3>,2|H<1>}	C[3,3](C[3,3]C[6a]C[3]2)(C[3]C[3,3]HH)2(SC[6a]OO){2|C<3>}	H(C[3]C[3,3]2H)	118.2039	0.922	36	118.2039	0.849	36	118.1625	0.804	39	117.9454	0.762	93	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:4:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2	C[3,3](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)(C[3]C[3]HH)2	H(C[3]C[3,3]C[3]H)	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2{1|P<3>,3|C<4>}	C[3,3](C[3,3]C[3,3]2P[3])(C[3,3]C[3,3]C[3]2)(C[3]C[3]HH)2{1|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3,3]C[3]H)	117.4117	0.786	8	117.4117	0.618	8	117.4117	0.618	8	117.9454	0.762	93	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:4:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2	C[3,3](C[3,4]C[3,3]C[3,4]C[4])(C[3,3]C[3,4]C[3]2)(C[3]C[3]HH)2	H(C[3]C[3,3]C[3]H)	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2{1|C<3>,3|C<4>}	C[3,3](C[3,4]C[3,3]C[3,4]C[4])(C[3,3]C[3,4]C[3]2)(C[3]C[3]HH)2{2|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3,3]C[3]H)	117.8110	1.269	16	117.8110	1.610	16	117.8110	1.610	16	117.9454	0.762	93	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:4:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2	C[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2	H(C[3]C[3,3]C[3]H)	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2{4|H<1>}	H(C[3]C[3,3]C[3]H)	117.8910	0.962	8	117.8910	0.926	8	117.8910	0.926	8	117.9454	0.762	93	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3	H(C[3]C[3,3]C[3]H)	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|C<4>,1|N<3>,2|H<1>}	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	H(C[3]C[3,3]C[3]H)	117.8823	0.040	3	117.8823	0.002	3	117.8723	0.001	22	117.9454	0.762	93	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3	H(C[3]C[3,3]C[3]H)	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|N<3>,3|H<1>}	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	H(C[3]C[3,3]C[3]H)	117.8716	0.040	11	117.8716	0.002	11	117.8723	0.001	22	117.9454	0.762	93	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3	H(C[3]C[3,3]C[3]H)	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[3,3](C[3]C[3]N[5]C)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	H(C[3]C[3,3]C[3]H)	117.8720	0.018	2	117.8720	0.000	2	117.8723	0.001	22	117.9454	0.762	93	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3	H(C[3]C[3,3]C[3]H)	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	H(C[3]C[3,3]C[3]H)	117.8685	0.047	6	117.8685	0.002	6	117.8723	0.001	22	117.9454	0.762	93	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:1:1:	8:4:4:1:	4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	Nb[3,3,3x6]-8:C[3,3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,3]Nb[3,3,3x6]C[3,3]H)2(H)2	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H)	H(C[3]C[3,3]2H)	C[3](C[3,3]Nb[3,3,3x6]C[3,3]H)2(H)2{2|C<3>,4|N<3>}	C[3,3](Nb[3,3,3x6]N[5,6,6]3C[3,3]C[3]2N[6])(C[3,3]Nb[3,3,3x6]C[3]H)(C[3]C[3,3]HH)(H){2|C<4>,3|N<3>,5|C<3>}	H(C[3]C[3,3]2H)	117.8962	0.046	4	117.8962	0.002	4	117.8962	0.002	4	117.8962	0.002	4	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:3:1:	4:4:4:4:	4:	C[3,3]-4:C[3,3]-4:C-3:H-1:	C[3]-4:C[3,3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H)	C[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2	H(C[3]C[3,3]2C)	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H){8|H<1>}	C[3,3](C[3]C[3,3]CH)(C[3,3]C[3]3)(C[3]C[3]HH)2{4|H<1>}	H(C[3]C[3,3]2C)	118.3330	0.263	2	118.3330	0.069	2	118.3330	0.069	2	116.9936	1.571	5	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3,3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H)	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3	H(C[3]C[3,3]C[3]N[5])	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[3,3](C[3]C[3]N[5]H)(C[3]C[3]HH)3{1|C<3>,1|C<4>}	H(C[3]C[3,3]C[3]N[5])	116.1007	0.341	3	116.1007	0.116	3	116.1007	0.116	3	116.9936	1.571	5	117.9895	0.948	167	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,3x6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,3x6]-4:C[3,6,6]-4:Br-1:H-1:	C[3,6,6]-4:C[4x6]-4:C[3x6]-4:C[3]-4:	C[3]-4:	C[3](C[3,3x6]C[3,6,6]C[3x6]C[4x6])(C[3,6,6]C[3,3x6]C[6,6]C[6])(Br)(H)	C[3,3x6](C[3,6,6]C[6,6]C[3]C[6])(C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[3]C[3,6,6]BrH)	H(C[3]C[3,3x6]C[3,6,6]Br)	C[3](C[3,3x6]C[3,6,6]C[3x6]C[4x6])(C[3,6,6]C[3,3x6]C[6,6]C[6])(Br)(H){1|O<1>,2|H<1>,2|O<2>,6|C<4>}	C[3,3x6](C[3,6,6]C[6,6]C[3]C[6])(C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[3]C[3,6,6]BrH){1|O<1>,1|O<2>,5|C<4>,6|H<1>}	H(C[3]C[3,3x6]C[3,6,6]Br)	111.8270	0.000	1	111.8270	0.000	1	111.8270	0.000	1	111.8270	0.000	1	111.8270	0.000	1	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4,6]-4:C[3,6]-4:H-1:H-1:	C[4,6]-4:C[4,6]-4:C[3,6]-4:C[3]-4:	C[3]-4:	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	H(C[3]C[3,4,6]C[3,6]H)	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C[3,4,6](C[4,6]C[4,6]C[6]O)2(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){2|C<3>,3|C<4>,4|H<1>}	H(C[3]C[3,4,6]C[3,6]H)	117.7800	0.055	4	117.7800	0.003	4	117.7800	0.003	4	117.7800	0.003	4	117.7800	0.003	4	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:2:3:1:	4:4:3:2:	4:	C[3,4]-4:O[3]-2:N-3:H-1:	C[4]-4:C[3]-4:C[4]-3:O[3]-2:	C[3]-4:	C[3](C[3,4]C[4]2O[3])(O[3]C[3,4])(NOO)(H)	C[3,4](C[4]C[5]N[4]H)(C[3]O[3]HN)(C[4]N[4]O)(O[3]C[3])	H(C[3]C[3,4]O[3]N)	C[3](C[3,4]C[4]2O[3])(O[3]C[3,4])(NOO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,4](C[4]C[5]N[4]H)(C[3]O[3]HN)(C[4]N[4]O)(O[3]C[3]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3,4]O[3]N)	120.0590	0.000	1	120.0590	0.000	1	120.0590	0.000	1	120.0590	0.000	1	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	3:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5]-3:C[3,4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[3,5]C[4,5])(C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,3|C<4>}	C[3,4](C[4,5]C[3,5]C[4,5])(C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2{1|P<4>,3|C<4>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.8033	0.062	7	117.8033	0.004	7	117.8033	0.004	7	117.8033	0.004	7	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:3:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4,5]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]P[5])(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|P<4>,2|C<4>}	C[3,4](C[3,4]C[4,5]C[3]2)(C[4,5]C[4,5]P[5])(C[3]C[3]HH)2{1|C<3>,1|W<6>,2|C<4>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.7881	0.072	7	117.7881	0.005	7	117.7881	0.005	7	117.7613	0.003	22	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:3:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4,6]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6])(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,2|C<4>}	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6])(C[3]C[3]HH)2{1|O<1>,2|C<3>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.7586	0.027	8	117.7586	0.001	8	117.7586	0.001	8	117.7613	0.003	22	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:3:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,6]-4:C[4]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]C)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,3|C<3>}	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]C)(C[3]C[3]HH)2{1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3,4]C[3]H)	117.7374	0.068	7	117.7374	0.005	7	117.7374	0.005	7	117.7613	0.003	22	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:1:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3]-4:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(Br)	H(C[3]C[3,4]2H)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2{1|Br<1>,1|C<4>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(Br){2|H<1>,3|C<3>}	H(C[3]C[3,4]2H)	109.1926	0.239	8	109.1926	0.057	8	110.8502	12.256	10	113.3706	18.647	16	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:1:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:Br-1:	C[3]-4:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(Br)	H(C[3]C[3,4]2H)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2{1|C<4>,1|H<1>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(Br){2|H<1>,3|C<3>}	H(C[3]C[3,4]2H)	117.4805	0.019	2	117.4805	0.000	2	110.8502	12.256	10	113.3706	18.647	16	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:1:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(H)	H(C[3]C[3,4]2H)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2{1|Br<1>,1|C<4>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(H){2|H<1>,3|C<3>}	H(C[3]C[3,4]2H)	117.5465	0.062	2	117.5465	0.004	2	117.5465	0.004	2	113.3706	18.647	16	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:1:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H)	H(C[3]C[3,4]2H)	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2{4|H<1>}	C[3,4](C[3,4]C[3]C[4]S)(C[3]C[3,4]HH)(C[4]C[4]HH)(H){2|H<1>}	H(C[3]C[3,4]2H)	117.5835	0.039	4	117.5835	0.002	4	117.5835	0.002	4	113.3706	18.647	16	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:2:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[3]-4:	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5])	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	C[3,4](C[3,4]C[4,5]C[3]2)(C[3]C[3]HH)2(O[4]C[4,5]){2|C<3>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.9193	0.024	3	117.9193	0.001	3	117.9003	0.001	6	117.9003	0.001	6	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:2:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[3]-4:O[4]-2:	C[3]-4:	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6])	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	C[3,4](C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2(O[4]C[4,6]){2|C<3>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.8813	0.019	3	117.8813	0.000	3	117.9003	0.001	6	117.9003	0.001	6	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:3:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(C[6a]C[6a]2)	H(C[3]C[3,4]2H)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2{1|Br<1>,1|C<4>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	H(C[3]C[3,4]2H)	124.9614	0.238	7	123.2941	10.989	9	122.7181	13.086	10	120.1317	12.278	21	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:3:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(C[6a]C[6a]2)	H(C[3]C[3,4]2H)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2{1|C<4>,1|H<1>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]Br)(C[3]C[3,4]HH)(C[6a]C[6a]2){4|C<3>,5|H<1>}	H(C[3]C[3,4]2H)	117.4585	0.019	2	123.2941	10.989	9	122.7181	13.086	10	120.1317	12.278	21	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:3:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3,4]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(C[6a]C[6a]2)	H(C[3]C[3,4]2H)	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2{1|Br<1>,1|C<4>,3|C<3>}	C[3,4](C[3,4]C[3,4]C[6a]C[3])(C[3,4]C[3,4]C[3]H)(C[3]C[3,4]HH)(C[6a]C[6a]2){1|Br<1>,4|C<3>,4|H<1>}	H(C[3]C[3,4]2H)	117.5340	0.000	1	117.5340	0.000	1	122.7181	13.086	10	120.1317	12.278	21	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:3:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3]-4:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)2	C[3,4](C[3]C[3]CH)(C[3]C[3]HH)(C[4]C[4]HH)(C[4]C[4]C)	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[3,4](C[3]C[3]CH)(C[3]C[3]HH)(C[4]C[4]HH)(C[4]C[4]C){2|H<1>}	H(C[3]C[3,4]C[3]H)	117.7285	0.026	2	117.7285	0.001	2	117.7442	0.001	5	120.1317	12.278	21	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:3:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3]-4:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3,4](C[3]C[3]HH)2(C[4]N[4]CH)(C[4]N[4]O)	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,4](C[3]C[3]HH)2(C[4]N[4]CH)(C[4]N[4]O){1|C<3>}	H(C[3]C[3,4]C[3]H)	117.7547	0.029	3	117.7547	0.001	3	117.7442	0.001	5	120.1317	12.278	21	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:3:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3]-4:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)2	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)2{1|C<3>,1|N<3>,2|H<1>}	C[3,4](C[3]C[3]Cl2)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C){1|C<3>}	H(C[3]C[3,4]C[3]H)	117.8355	0.026	2	117.8355	0.001	2	117.8840	0.004	4	120.1317	12.278	21	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:3:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[4]-4:N[4]-3:	C[3]-4:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]FF)(H)2	C[3,4](C[3]C[3]FF)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C)	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]FF)(H)2{1|C<3>,1|N<3>,2|H<1>}	C[3,4](C[3]C[3]FF)(C[3]C[3]HH)(C[4]N[4]HH)(N[4]N[4]C){1|C<3>}	H(C[3]C[3,4]C[3]H)	117.9325	0.029	2	117.9325	0.001	2	117.8840	0.004	4	120.1317	12.278	21	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3,4]-4:H-1:H-1:	C[3]-4:C[4]-4:C[3]-4:C[4]-3:	C[3]-4:	C[3](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2	C[3,4](C[3]C[6a]C[3]C)(C[4]C[6a]N[4]H)(C[3]C[3]HH)(C[4]N[4]O)	H(C[3]C[3,4]C[3]H)	C[3](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[3,4](C[3]C[6a]C[3]C)(C[4]C[6a]N[4]H)(C[3]C[3]HH)(C[4]N[4]O){5|C<3>}	H(C[3]C[3,4]C[3]H)	117.6640	0.023	2	117.6640	0.001	2	117.6640	0.001	2	120.1317	12.278	21	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[4]-4:S-4:	C[3]-4:	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO)	H(C[3]C[3,4]2H)	C[3](C[3,4]C[3,4]C[4]H)(C[3,4]C[3,4]C[4]S)(H)2{4|H<1>}	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]HH)(C[4]C[4]HH)(SC[6a]OO){2|H<1>}	H(C[3]C[3,4]2H)	117.6005	0.021	4	117.6005	0.000	4	117.6005	0.000	4	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3,4](C[3,4]C[3]2O[4])(C[4,6]C[6]2O[4])(C[3]C[3]HH)2{2|C<3>,6|H<1>}	H(C[3]C[3,4]C[3]H)	117.8092	0.050	4	117.8092	0.003	4	117.8049	0.002	16	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C[3,4](C[3,4]C[4,4,6]C[3]2)(C[4,6]C[4,4,6]C[6]H)(C[3]C[3]HH)2{1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.8031	0.051	7	117.8031	0.003	7	117.8049	0.002	16	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[4,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C[3,4](C[3,4]C[4,6]C[3]2)(C[4,6]C[4,6]C[6]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,5|H<1>}	H(C[3]C[3,4]C[3]H)	117.8040	0.019	5	117.8040	0.000	5	117.8049	0.002	16	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,3x6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,4|C<4>}	C[3,4](C[4,3x6]C[4,3x6]C[3x6]C[6])(C[3,4]C[4,3x6]C[3]2)(C[3]C[3]HH)2{1|O<1>,2|C<4>,3|C<3>,5|H<1>}	H(C[3]C[3,4]C[3]H)	117.7890	0.036	5	117.7890	0.001	5	117.7890	0.001	5	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,4|C<4>}	C[3,4](C[4,4,6]C[4,6]2O[4])(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	H(C[3]C[3,4]C[3]H)	117.8029	0.047	7	117.8029	0.002	7	117.8029	0.002	7	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,3|C<4>}	C[3,4](C[4,5,6]C[4,5,6]C[5]C[6])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,1|O<2>,4|C<3>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.8027	0.019	3	117.8027	0.000	3	117.7973	0.001	6	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,4](C[4,5,6]C[4,5,6]C[6]O[5])(C[3,4]C[4,5,6]C[3]2)(C[3]C[3]HH)2{1|O<1>,4|C<3>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.7920	0.031	3	117.7920	0.001	3	117.7973	0.001	6	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3,4](C[4,5]C[5,6a]C[5]O[4])(C[3,4]C[3]2O[4])(C[3]C[3]HH)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.7903	0.048	4	117.7903	0.002	4	117.7903	0.002	4	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5]-4:C[4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|N<3>,5|C<3>}	H(C[3]C[3,4]C[3]H)	117.7645	0.032	4	117.7880	0.002	9	117.7880	0.002	9	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,5]-4:C[4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C[3,4](C[4,5]C[5,6a]C[4,5]C[6a])(C[4]C[4,5]CH)(C[3]C[3]HH)2{1|C<4>,1|N<3>,4|C<3>}	H(C[3]C[3,4]C[3]H)	117.8068	0.040	5	117.7880	0.002	9	117.7880	0.002	9	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,6]-4:C[3,4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|Cl<1>,1|C<3>,3|C<4>}	C[3,4](C[4,6]C[4,6]C[6]Cl)(C[3,4]C[4,6]C[3]2)(C[3]C[3]HH)2{1|Cl<1>,1|O<1>,2|C<3>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.7930	0.040	5	117.7930	0.002	5	117.7930	0.002	5	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4,6]-4:C[4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C[3,4](C[4,6]C[6,6a]C[4,6]C[6a])(C[4]C[4,6]HH)(C[3]C[3]HH)2{1|C<4>,5|C<3>}	H(C[3]C[3,4]C[3]H)	117.7747	0.057	8	117.7747	0.003	8	117.7747	0.003	8	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:1:1:	4:4:4:4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[4]-4:C[4]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3,4](C[4]C[3,4]HH)2(C[3]C[3]HH)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,4|H<1>}	C[3,4](C[4]C[3,4]HH)2(C[3]C[3]HH)2{2|C<4>}	H(C[3]C[3,4]C[3]H)	117.9200	1.759	4	117.9200	3.095	4	117.9200	3.095	4	117.7901	0.143	68	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:3:1:	4:4:4:1:	4:	C[3,4]-4:C[3,4]-4:C-3:H-1:	C[3,4]-4:C[3]-4:C[4]-4:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H)	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H)	H(C[3]C[3,4]2C)	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H){1|C<4>,3|H<1>}	C[3,4](C[3,4]C[3]C[4]C)(C[3]C[3,4]CH)(C[4]C[4]HH)(H){1|C<4>,1|H<1>}	H(C[3]C[3,4]2C)	113.6840	0.000	1	113.6840	0.000	1	113.6840	0.000	1	113.6840	0.000	1	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:3:1:	4:4:4:2:	4:	C[3,4]-4:C[3,4]-4:C-3:H-1:	C[3,4]-4:C[3]-4:C[4]-4:C-2:	C[3]-4:	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H)	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN)	H(C[3]C[3,4]2C)	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H){1|C<4>,3|H<1>}	C[3,4](C[3,4]C[3]C[4]H)(C[3]C[3,4]CH)(C[4]C[4]CH)(CN){2|H<1>}	H(C[3]C[3,4]2C)	113.6970	0.000	1	113.6970	0.000	1	113.6970	0.000	1	113.6970	0.000	1	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,4]	H	4:4:4:1:	4:4:4:3:	4:	C[3,4]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[4]-4:C[4]-3:	C[3]-4:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H)	C[3,4](C[3]C[3]CH)(C[3]C[3]HH)(C[4]C[4]HH)(C[4]C[4]C)	H(C[3]C[3,4]C[3]C)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,4](C[3]C[3]CH)(C[3]C[3]HH)(C[4]C[4]HH)(C[4]C[4]C){2|H<1>}	H(C[3]C[3,4]C[3]C)	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	117.5692	7.094	144	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:H-1:H-1:	C[3,5,5,6]-4:C[3]-4:C[5,6]-4:C[5,6]-4:	C[3]-4:	C[3](C[3,5,5,6]C[3,5,5,6]C[5,6]2)2(H)2	C[3,5,5,6](C[3,5,5,6]C[5,6]2C[3])(C[3]C[3,5,5,6]HH)(C[5,6]C[5,6,6]HH)2	H(C[3]C[3,5,5,6]2H)	C[3](C[3,5,5,6]C[3,5,5,6]C[5,6]2)2(H)2{2|C<4>,8|H<1>}	C[3,5,5,6](C[3,5,5,6]C[5,6]2C[3])(C[3]C[3,5,5,6]HH)(C[5,6]C[5,6,6]HH)2{1|C<2>,1|C<4>,5|H<1>}	H(C[3]C[3,5,5,6]2H)	117.1055	0.620	4	117.1055	0.385	4	117.1055	0.385	4	117.5277	0.261	10	117.5277	0.261	10	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3x5,3x6]-4:C[3x5,6,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3,5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,5,6]H)(C[3]C[3]HH)2	H(C[3]C[3,5,5,6]C[3]H)	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	C[3,5,5,6](C[3x5,3x6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[4x5,6,6]C[5,5,6]H)(C[3]C[3]HH)2{2|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,5,5,6]C[3]H)	117.7973	0.012	3	117.7973	0.000	3	117.7973	0.000	3	117.5277	0.261	10	117.5277	0.261	10	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3x5,6,6]-4:C[4x5,6,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3,5,5,6](C[3x5,6,6]C[4,3x5,6,6]C[5,5,6]H)(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]H)(C[3]C[3]HH)2	H(C[3]C[3,5,5,6]C[3]H)	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	C[3,5,5,6](C[3x5,6,6]C[4,3x5,6,6]C[5,5,6]H)(C[4x5,6,6]C[4,3x5,6]C[4x5,6,6]H)(C[3]C[3]HH)2{2|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,5,5,6]C[3]H)	117.8210	0.023	3	117.8210	0.001	3	117.8210	0.001	3	117.5277	0.261	10	117.5277	0.261	10	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	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)	H(C[3]C[3,5,5]C[3,5]H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|C<3>,1|H<1>,1|O<2>,4|C<4>}	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>}	H(C[3]C[3,5,5]C[3,5]H)	117.7760	0.013	2	117.7760	0.000	2	117.7760	0.000	2	117.7760	0.000	2	117.8164	0.005	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5,5]-4:C[5]-4:	C[3]-4:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]C)(H)2	C[3,5,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]C[5]HO)	H(C[3]C[3,5,5]C[3,5]H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]C)(H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,5,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]C[5]HO){1|C<4>,2|C<3>,4|H<1>}	H(C[3]C[3,5,5]C[3,5]H)	117.7240	0.025	2	117.7240	0.001	2	117.7297	0.001	4	117.8191	0.006	30	117.8164	0.005	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5,5]-4:C[5]-4:	C[3]-4:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]N[5]CC)	H(C[3]C[3,5,5]C[3,5]H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|N<3>,3|H<1>,4|C<4>}	C[3,5,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5,5]C[5]2H)(C[5]N[5]CC){1|C<3>,6|H<1>}	H(C[3]C[3,5,5]C[3,5]H)	117.7355	0.042	2	117.7355	0.002	2	117.7297	0.001	4	117.8191	0.006	30	117.8164	0.005	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]Si)(H)2	C[3,5,5](C[3,5]C[3]C[5]Si)(C[5,5]C[5]N[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)	H(C[3]C[3,5,5]C[3,5]H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]Si)(H)2{2|C<4>,2|N<3>,4|H<1>}	C[3,5,5](C[3,5]C[3]C[5]Si)(C[5,5]C[5]N[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH){1|C<3>,5|H<1>}	H(C[3]C[3,5,5]C[3,5]H)	117.7580	0.006	2	117.7580	0.000	2	117.7580	0.000	2	117.8191	0.006	30	117.8164	0.005	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)	H(C[3]C[3,5,5]C[3,5]H)	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	H(C[3]C[3,5,5]C[3,5]H)	117.6470	0.000	1	117.6470	0.000	1	117.6470	0.000	1	117.8191	0.006	30	117.8164	0.005	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3x5,6]-4:C[3x5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[3x5,6]C[4,5,5,6]C[5,5,6,6]H)2(C[3]C[3]HH)2	H(C[3]C[3,5,5]C[3]H)	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|H<1>,4|C<4>}	C[3,5,5](C[3x5,6]C[4,5,5,6]C[5,5,6,6]H)2(C[3]C[3]HH)2{2|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3,5,5]C[3]H)	117.8047	0.013	4	117.8047	0.000	4	117.8047	0.000	4	117.8191	0.006	30	117.8164	0.005	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,3x6]C[5,6]H)2(C[3]C[3]HH)2	H(C[3]C[3,5,5]C[3]H)	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3,5,5](C[5,5,6]C[5,3x6]C[5,6]H)2(C[3]C[3]HH)2{2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,5,5]C[3]H)	117.8272	0.071	4	117.8272	0.005	4	117.8564	0.004	19	117.8191	0.006	30	117.8164	0.005	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[3]C[3]HH)2	H(C[3]C[3,5,5]C[3]H)	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3,5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[3]C[3]HH)2{1|C<3>,1|C<4>,4|H<1>}	H(C[3]C[3,5,5]C[3]H)	117.8390	0.021	3	117.8390	0.000	3	117.8564	0.004	19	117.8191	0.006	30	117.8164	0.005	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,6]2H)2(C[3]C[3]HH)2	H(C[3]C[3,5,5]C[3]H)	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3,5,5](C[5,5,6]C[5,6]2H)2(C[3]C[3]HH)2{1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,5,5]C[3]H)	117.8872	0.062	9	117.8872	0.004	9	117.8564	0.004	19	117.8191	0.006	30	117.8164	0.005	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)2(C[3]C[3]HH)2	H(C[3]C[3,5,5]C[3]H)	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<4>,2|H<1>,2|N<3>}	C[3,5,5](C[5,5,6]C[5,6]N[5,6]H)2(C[3]C[3]HH)2{3|C<3>,3|H<1>}	H(C[3]C[3,5,5]C[3]H)	117.8203	0.037	3	117.8203	0.001	3	117.8564	0.004	19	117.8191	0.006	30	117.8164	0.005	32	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,6,6]-4:C[3,6,6]-4:Cl-1:H-1:	C[3,6,6]-4:C[3]-4:C[5,6]-4:N[5,6]-3:	C[3]-4:	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H)	C[3,5,6,6](C[3,6,6]C[3]C[6]2)(C[3]C[3,6,6]ClH)(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])	H(C[3]C[3,5,6,6]C[3,6,6]Cl)	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H){1|C<3>,4|H<1>,6|C<4>}	C[3,5,6,6](C[3,6,6]C[3]C[6]2)(C[3]C[3,6,6]ClH)(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6]){10|H<1>,1|O<1>,2|C<4>}	H(C[3]C[3,5,6,6]C[3,6,6]Cl)	117.4510	0.000	1	117.4510	0.000	1	117.4510	0.000	1	117.4510	0.000	1	115.7770	2.102	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6,6]	H	4:4:3:1:	3:3:4:4:	4:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[3,5,6,6]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H)	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]CH)	H(C[3]C[3,5,6,6]2C)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H){8|C<3>}	C[3,5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[3,5,6,6]C[5,6,6a]2C[3])(C[3]C[3,5,6,6]CH){8|C<3>}	H(C[3]C[3,5,6,6]2C)	114.9400	0.000	2	114.9400	0.000	2	114.9400	0.000	2	114.9400	0.000	2	115.7770	2.102	3	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:H-1:H-1:	C[5,5,6,6]-4:C[5,6,6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,5,6]C[5,5,6,6]C[5,6,6]O[3])(O[3]C[3,5,6])(H)2	C[3,5,6](C[5,5,6,6]C[3x5,6]C[3x6]C[5])(C[5,6,6]C[5,5,6]C[6,6]C)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,5,6]O[3]H)	C[3](C[3,5,6]C[5,5,6,6]C[5,6,6]O[3])(O[3]C[3,5,6])(H)2{1|C<3>,5|C<4>}	C[3,5,6](C[5,5,6,6]C[3x5,6]C[3x6]C[5])(C[5,6,6]C[5,5,6]C[6,6]C)(C[3]O[3]HH)(O[3]C[3]){1|O<1>,2|H<1>,4|C<4>,4|O<2>}	H(C[3]C[3,5,6]O[3]H)	117.9118	0.036	6	117.9118	0.001	6	117.9118	0.001	6	117.3454	5.724	26	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:H-1:H-1:	C[5,6]-4:C[5,6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,5,6]C[5,6]2O[3])(O[3]C[3,5,6])(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[5]O[6]H)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,5,6]O[3]H)	C[3](C[3,5,6]C[5,6]2O[3])(O[3]C[3,5,6])(H)2{1|H<1>,1|O<2>,4|C<4>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[5]O[6]H)(C[3]O[3]HH)(O[3]C[3]){1|O<2>,3|C<4>,3|H<1>}	H(C[3]C[3,5,6]O[3]H)	118.0313	0.718	18	117.1754	7.400	20	117.1754	7.400	20	117.3454	5.724	26	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,5,6]-4:O[3]-2:H-1:H-1:	C[5,6]-4:C[5,6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,5,6]C[5,6]2O[3])(O[3]C[3,5,6])(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[5]O[6]H)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,5,6]O[3]H)	C[3](C[3,5,6]C[5,6]2O[3])(O[3]C[3,5,6])(H)2{1|H<1>,1|O<2>,4|C<4>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[5,6]C[5]O[6]H)(C[3]O[3]HH)(O[3]C[3]){2|H<1>,2|O<2>,3|C<4>}	H(C[3]C[3,5,6]O[3]H)	109.4730	0.006	2	117.1754	7.400	20	117.1754	7.400	20	117.3454	5.724	26	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	3:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[6,6a]-3:C[3,5]-4:C[5,6]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[6,6a]C[3,5]C[5,6])(C[3,5]C[3,5,6]N[5]C)(H)2	C[3,5,6](C[6,6a]C[6,6a]C[6a])(C[3,5]C[3]N[5]C)(C[5,6]C[5]N[6]H)(C[3]C[3,5]HH)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[6,6a]C[3,5]C[5,6])(C[3,5]C[3,5,6]N[5]C)(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[3,5,6](C[6,6a]C[6,6a]C[6a])(C[3,5]C[3]N[5]C)(C[5,6]C[5]N[6]H)(C[3]C[3,5]HH){1|N<2>,3|C<3>,4|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.6570	0.042	2	117.6570	0.002	2	117.6570	0.002	2	117.6570	0.002	2	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:3:4:3:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[5,6]-3:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	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)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{1|O<1>,1|O<2>,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>}	H(C[3]C[3,5,6]2H)	117.8457	2.366	4	117.8457	5.599	4	117.8457	5.599	4	117.8457	5.599	4	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:3:4:4:	4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]C[6a]O)(H)2	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)	H(C[3]C[3,5,6]C[3]H)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]C[6a]O)(H)2{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	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>}	H(C[3]C[3,5,6]C[3]H)	117.7130	0.052	2	117.7130	0.003	2	117.7130	0.003	2	117.7130	0.003	2	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3x5,6,6]-4:C[3,6]-4:C[5,6a]-3:C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[3x5,6,6]C[5,6a]C[3,6])(C[3,6]C[3,5,6]C[6a]C[6])(H)2	C[3,5,6](C[3x5,6,6]C[5,6,6]N[5,5,6]O[5,5])(C[3,6]C[6a]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,6]HH)	H(C[3]C[3,5,6]C[3,6]H)	C[3](C[3,5,6]C[3x5,6,6]C[5,6a]C[3,6])(C[3,6]C[3,5,6]C[6a]C[6])(H)2{1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[3,5,6](C[3x5,6,6]C[5,6,6]N[5,5,6]O[5,5])(C[3,6]C[6a]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,6]HH){3|C<4>,4|H<1>,5|C<3>}	H(C[3]C[3,5,6]C[3,6]H)	116.7520	0.519	2	116.7520	0.269	2	116.7520	0.269	2	116.7520	0.269	2	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{2|H<1>,3|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|C<4>,4|H<1>}	H(C[3]C[3,5,6]2H)	117.7567	0.029	3	117.7134	0.002	7	117.7134	0.002	7	117.7147	0.003	18	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{2|H<1>,3|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,5,6]2H)	117.6810	0.016	4	117.7134	0.002	7	117.7134	0.002	7	117.7147	0.003	18	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3x5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5,6](C[3x5,6]C[5,5,6,6]C[3x5,6]H)(C[3,5,6]C[5,5,6,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|H<1>,4|C<4>}	H(C[3]C[3,5,6]2H)	117.7160	0.064	4	117.7160	0.004	4	117.7160	0.004	4	117.7147	0.003	18	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[5,5,6,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[3x5,6]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[3,5,6]C[3x5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,1|O<1>,3|C<4>}	H(C[3]C[3,5,6]2H)	117.6790	0.066	3	117.6790	0.004	3	117.6790	0.004	3	117.7147	0.003	18	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|H<1>,2|C<3>}	H(C[3]C[3,5,6]2H)	117.7205	0.026	2	117.7205	0.001	2	117.7425	0.001	4	117.7147	0.003	18	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HH)(H){1|C<4>,2|C<3>}	H(C[3]C[3,5,6]2H)	117.7645	0.012	2	117.7645	0.000	2	117.7425	0.001	4	117.7147	0.003	18	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[6,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5]2H)(C[6]C[6]H)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{2|C<3>,4|C<4>,4|H<1>}	C[3,5,6](C[3,5,6]C[6,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5]2H)(C[6]C[6]H){2|C<3>,3|C<4>,6|H<1>}	H(C[3]C[3,5,6]2H)	117.7480	0.041	2	117.7480	0.002	2	117.7480	0.002	2	117.4371	1.421	24	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[5,6]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	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)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{1|C<3>,1|O<1>,2|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>}	H(C[3]C[3,5,6]2H)	117.6370	0.000	1	117.6370	0.000	1	117.6370	0.000	1	117.4371	1.421	24	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5]C[3]C[5]C[6])(C[5,6]C[5]C[6]H)(C[3]C[3,5]HH)(C[6]C[6]O)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C[6])(H)2{1|H<1>,2|C<4>,2|O<1>,3|C<3>}	C[3,5,6](C[3,5]C[3]C[5]C[6])(C[5,6]C[5]C[6]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|O<1>,3|C<3>,5|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.4805	0.016	2	117.4805	0.000	2	117.5633	0.021	3	117.4371	1.421	24	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[6]O[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[6]O[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.7290	0.000	1	117.7290	0.000	1	117.5633	0.021	3	117.4371	1.421	24	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2	C[3,5,6](C[5,5,6]C[3x5]C[5,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[6]O[6]O)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,5,6](C[5,5,6]C[3x5]C[5,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[6]O[6]O){1|C<3>,3|C<4>,3|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	115.4720	4.769	2	115.4720	22.741	2	115.4720	22.741	2	117.4371	1.421	24	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5,6](C[5,6,6]C[5,6]N[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5,6](C[5,6,6]C[5,6]N[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H){1|O<2>,3|C<4>,3|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.6790	0.007	2	117.6790	0.000	2	117.6790	0.000	2	117.4371	1.421	24	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5,6](C[5,6]C[5,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|O<1>,2|H<1>,4|C<4>}	C[3,5,6](C[5,6]C[5,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){1|I<1>,2|C<4>,6|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.5680	0.000	1	117.5680	0.000	1	117.6707	0.006	12	117.4371	1.421	24	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,3|C<4>,3|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]H){2|C<4>,6|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.7108	0.032	9	117.7108	0.001	9	117.6707	0.006	12	117.4371	1.421	24	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|O<1>,2|H<1>,4|C<4>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]O){2|C<4>,7|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.5420	0.018	2	117.5420	0.000	2	117.6707	0.006	12	117.4371	1.421	24	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5,6]-4:H-1:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,5]C[3,5,6]C[5,6a]C[6a])(C[3,5,6]C[3,5]C[5,6]C[6])(H)2	C[3,5,6](C[3,5]C[5,6a]C[6a]C[3])(C[5,6]C[5,6a]N[6]H)(C[3]C[3,5]HH)(C[6]C[6]H)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5]C[3,5,6]C[5,6a]C[6a])(C[3,5,6]C[3,5]C[5,6]C[6])(H)2{1|N<3>,2|H<1>,5|C<3>}	C[3,5,6](C[3,5]C[5,6a]C[6a]C[3])(C[5,6]C[5,6a]N[6]H)(C[3]C[3,5]HH)(C[6]C[6]H){1|C<4>,1|H<1>,5|C<3>}	H(C[3]C[3,5,6]C[3,5]H)	117.1585	0.947	2	117.1585	0.896	2	117.1585	0.896	2	117.4371	1.421	24	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{1|C<3>,1|O<1>,2|O<2>,3|C<4>,3|H<1>}	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,5,6]2H)	117.6800	0.000	1	119.9236	19.279	5	119.9236	19.279	5	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:C[6]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[3,5,6]C[5,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,5,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[5]C[5a]O[5]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	H(C[3]C[3,5,6]2H)	120.4845	4.859	4	119.9236	19.279	5	119.9236	19.279	5	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[6,6]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,5,6]HH)(C[5]C[5]HH)	H(C[3]C[3,5,6]2H)	C[3](C[3,5,6]C[3,5,6]C[6,6]C[5])(C[3,5,6]C[3,5,6]C[5]C[6])(H)2{2|C<3>,4|C<4>,4|H<1>}	C[3,5,6](C[3,5,6]C[3]C[5]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,5,6]HH)(C[5]C[5]HH){1|C<3>,1|O<1>,3|C<4>,5|H<1>}	H(C[3]C[3,5,6]2H)	117.7625	0.025	2	117.7625	0.001	2	117.7625	0.001	2	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[5]C[6]C)(C[3]C[3,5]HH)(C[6]C[6]HH)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,3|C<4>,4|H<1>}	C[3,5,6](C[3,5]C[3]C[5]H)(C[5,6]C[5]C[6]C)(C[3]C[3,5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,6|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.7950	0.014	2	117.7950	0.000	2	117.7950	0.000	2	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6]C[6]HH)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C)(H)2{1|C<3>,3|C<4>,4|H<1>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,6|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.7925	0.009	2	117.7925	0.000	2	117.2228	2.843	19	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|O<2>,3|H<1>,4|C<4>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.7929	0.025	7	117.1558	3.154	17	117.2228	2.843	19	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|O<2>,3|H<1>,4|C<4>}	C[3,5,6](C[5,6]C[6,6]C[5]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6]C[6]HO){2|C<4>,7|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	116.7098	2.252	10	117.1558	3.154	17	117.2228	2.843	19	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[5,6]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2	C[3,5,6](C[3,6]C[3]C[6]H)(C[5,6]C[5]C[6]C)(C[3]C[3,6]HH)(C[5]C[5]HH)	H(C[3]C[3,5,6]C[3,6]H)	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,5,6](C[3,6]C[3]C[6]H)(C[5,6]C[5]C[6]C)(C[3]C[3,6]HH)(C[5]C[5]HH){1|O<1>,2|C<4>,5|H<1>}	H(C[3]C[3,5,6]C[3,6]H)	117.6165	0.069	2	117.6165	0.005	2	117.6165	0.005	2	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3]-4:Cl-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]Cl2)(Cl)(H)	C[3,5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(C[3]C[3]Cl2)(C[3]C[3]ClH)	H(C[3]C[3,5,6]C[3]Cl)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]Cl2)(Cl)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,5]C[5,6]O)(C[5,6]C[3x5,6]HH)(C[3]C[3]Cl2)(C[3]C[3]ClH){1|C<3>,1|C<4>,3|H<1>}	H(C[3]C[3,5,6]C[3]Cl)	117.6190	4.135	2	117.6190	17.100	2	117.6190	17.100	2	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2	H(C[3]C[3,5,6]C[3]H)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2{1|C<4>,5|H<1>}	H(C[3]C[3,5,6]C[3]H)	117.7915	0.039	4	117.7846	0.003	8	117.7846	0.003	8	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2	H(C[3]C[3,5,6]C[3]H)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(C[3]C[3]HH)2{1|C<3>,4|H<1>}	H(C[3]C[3,5,6]C[3]H)	117.7777	0.069	4	117.7846	0.003	8	117.7846	0.003	8	117.7678	4.472	40	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:O-2:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HO)(Cl)	H(C[3]C[3,5,6]2O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H){1|O<2>,4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HO)(Cl){5|C<3>}	H(C[3]C[3,5,6]2O)	116.9910	0.000	1	116.9910	0.000	1	116.9910	0.000	1	116.6975	0.114	4	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:O-2:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HO)(H)	H(C[3]C[3,5,6]2O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(OC)(H){1|O<2>,4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HO)(H){5|C<3>}	H(C[3]C[3,5,6]2O)	116.9860	0.000	1	116.9860	0.000	1	116.9860	0.000	1	116.6975	0.114	4	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:S-2:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:Cl-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(Cl)	H(C[3]C[3,5,6]2S)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H){1|O<2>,4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(Cl){5|C<3>}	H(C[3]C[3,5,6]2S)	116.3760	0.000	1	116.3760	0.000	1	116.3760	0.000	1	116.6975	0.114	4	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:2:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:S-2:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HS)(H)	H(C[3]C[3,5,6]2S)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]Cl)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a])(H){1|O<2>,4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]Cl)(C[3]C[3,5,6]HS)(H){5|C<3>}	H(C[3]C[3,5,6]2S)	116.4370	0.000	1	116.4370	0.000	1	116.4370	0.000	1	116.6975	0.114	4	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5,6]-3:	C[3]-4:	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H)	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])	H(C[3]C[3,5,6]C[3,6]C[6a])	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,6|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>}	H(C[3]C[3,5,6]C[3,6]C[6a])	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(H)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(H){1|C<3>,4|H<1>}	H(C[3]C[3,5,6]2C)	118.2915	0.011	2	118.2915	0.000	2	118.2915	0.000	2	116.9168	1.199	6	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CH)(H)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H){1|N<3>,2|C<3>,2|H<1>}	C[3,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]CH)(H){1|H<1>,3|C<3>}	H(C[3]C[3,5,6]2C)	116.3070	0.547	2	116.3070	0.300	2	116.3070	0.300	2	116.9168	1.199	6	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C[6a]-3:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[6a]C[6a]2)(H)	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H)	H(C[3]C[3,5,6]2C[6a])	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,4|H<1>}	C[3,5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]C[6a]H)(H){1|C<4>,3|C<3>,4|H<1>}	H(C[3]C[3,5,6]2C[6a])	116.1520	0.014	2	116.1520	0.000	2	116.1520	0.000	2	116.9168	1.199	6	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|O<2>,2|C<3>,2|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO){1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3,5,6]2C)	114.3670	0.345	2	114.3670	0.119	2	115.5215	3.417	6	115.5215	3.417	6	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O){1|C<3>,2|H<1>}	H(C[3]C[3,5,6]2C)	114.5225	0.255	2	114.5225	0.065	2	115.5215	3.417	6	115.5215	3.417	6	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){2|O<2>,3|C<3>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO){1|C<3>,1|C<4>,1|O<2>}	H(C[3]C[3,5,6]2C)	117.6750	1.721	2	117.6750	2.962	2	115.5215	3.417	6	115.5215	3.417	6	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CCHO)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CCHO){1|C<3>,4|H<1>}	H(C[3]C[3,5,6]2C)	115.0020	0.000	1	115.0020	0.000	1	114.9285	0.396	8	114.9285	0.396	8	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CH3)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]CH)(CH3){1|C<3>,4|H<1>}	H(C[3]C[3,5,6]2C)	114.9770	0.000	1	114.9770	0.000	1	114.9285	0.396	8	114.9285	0.396	8	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CF3)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|O<2>,2|C<3>,2|C<4>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CF3){1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3,5,6]2C)	114.3965	0.343	2	114.3965	0.118	2	114.9285	0.396	8	114.9285	0.396	8	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]H)(C[3]C[3,5,6]CH)(CF3)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]H)(C[3]C[3,5,6]CH)(CF3){1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3,5,6]2C)	114.5085	0.213	2	114.5085	0.045	2	114.9285	0.396	8	114.9285	0.396	8	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]O)(C[3]C[3,5,6]CH)(CF3)	H(C[3]C[3,5,6]2C)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){2|O<2>,3|C<3>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]O)(C[3]C[3,5,6]CH)(CF3){1|H<1>,2|C<3>}	H(C[3]C[3,5,6]2C)	115.8195	0.313	2	115.8195	0.098	2	114.9285	0.396	8	114.9285	0.396	8	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]C[3,5]H)(H)	H(C[3]C[3,5,6]2C[3,5])	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H){1|C<3>,5|C<4>,6|H<1>}	C[3,5,6](C[3,5,6]C[5,5,6]C[3]H)(C[5,5,6]C[5,5]C[5,6]H)(C[3]C[3,5,6]C[3,5]H)(H){4|C<4>,5|H<1>}	H(C[3]C[3,5,6]2C[3,5])	115.5860	0.007	2	115.5860	0.000	2	115.5860	0.000	2	118.1447	19.640	3	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5,6]-4:S-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]C)(C[3]C[3,5,6]HS)(H)	H(C[3]C[3,5,6]2S)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(H){1|O<2>,4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]C)(C[3]C[3,5,6]HS)(H){5|C<3>}	H(C[3]C[3,5,6]2S)	123.2620	0.000	1	123.2620	0.000	1	123.2620	0.000	1	118.1447	19.640	3	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:S-4:H-1:	C[5,5,6]-4:C[3,5,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(H)	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(CCHH)	H(C[3]C[3,5,6]2S)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)(C[3,5,6]C[3,5,6]C[5,5,6]H)(SC[6a]OO)(H){1|O<2>,4|C<3>}	C[3,5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[3,5,6]C[5,5,6]C[3]H)(C[3]C[3,5,6]HS)(CCHH){5|C<3>}	H(C[3]C[3,5,6]2S)	120.8550	0.000	1	120.8550	0.000	1	120.8550	0.000	1	120.8550	0.000	1	117.2982	3.811	147	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	3:4:3:1:	4:3:4:3:	4:	N[3,5]-3:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	C[3]-4:	C[3](N[3,5]C[3,5]C[4,5])(C[3,5]N[3,5]C[5]C)(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO)	H(C[3]C[3,5]N[3,5]C[6a])	C[3](N[3,5]C[3,5]C[4,5])(C[3,5]N[3,5]C[5]C)(C[6a]C[6a]2)(H){2|Cl<1>,1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO){1|C<4>,1|H<1>,3|C<3>}	H(C[3]C[3,5]N[3,5]C[6a])	114.7150	0.000	1	114.7150	0.000	1	114.7150	0.000	1	114.7150	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:1:1:	3:4:3:2:	4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(H)2	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])	H(C[3]C[3,5]O[3]H)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(H)2{1|N<3>,1|O<1>,2|C<3>}	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>}	H(C[3]C[3,5]O[3]H)	117.8495	0.013	2	117.8495	0.000	2	117.8495	0.000	2	117.8495	0.000	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:1:1:	4:4:4:2:	4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]O[3])(O[3]C[3,5])(H)2	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,5]O[3]H)	C[3](C[3,5]C[3,5]C[5,6]O[3])(O[3]C[3,5])(H)2{1|H<1>,1|O<2>,4|C<4>}	C[3,5](C[3,5]C[3,5]O[3]H)(C[5,6]C[5,6]C[6]C)(C[3]O[3]HH)(O[3]C[3]){2|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3,5]O[3]H)	117.8515	0.021	2	117.8515	0.000	2	117.8515	0.000	2	118.2747	0.852	11	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:1:1:	4:4:4:2:	4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,5,6]C[5,6]O[3])(O[3]C[3,5])(H)2	C[3,5](C[5,5,6]C[5,3x6]C[5,6]C[5])(C[5,6]C[5,6,6]C[6]H)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,5]O[3]H)	C[3](C[3,5]C[5,5,6]C[5,6]O[3])(O[3]C[3,5])(H)2{1|H<1>,2|C<3>,3|C<4>}	C[3,5](C[5,5,6]C[5,3x6]C[5,6]C[5])(C[5,6]C[5,6,6]C[6]H)(C[3]O[3]HH)(O[3]C[3]){1|O<1>,2|C<3>,2|H<1>,2|O<2>,4|C<4>}	H(C[3]C[3,5]O[3]H)	117.8748	0.021	4	117.8748	0.000	4	117.8748	0.000	4	118.2747	0.852	11	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:1:1:	4:4:4:2:	4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[5,6]-4:C[3]-4:C[5]-4:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,6]C[5]O[3])(O[3]C[3,5])(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3]O[3]HH)(C[5]C[5]HH)(O[3]C[3])	H(C[3]C[3,5]O[3]H)	C[3](C[3,5]C[5,6]C[5]O[3])(O[3]C[3,5])(H)2{2|H<1>,4|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3]O[3]HH)(C[5]C[5]HH)(O[3]C[3]){2|C<4>,5|H<1>}	H(C[3]C[3,5]O[3]H)	117.7880	0.000	1	117.7880	0.000	1	117.7880	0.000	1	118.2747	0.852	11	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:1:1:	4:4:4:2:	4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[5,6]-4:C[5]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,6]C[5]O[3])(O[3]C[3,5])(H)2	C[3,5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,5]O[3]H)	C[3](C[3,5]C[5,6]C[5]O[3])(O[3]C[3,5])(H)2{1|O<2>,2|H<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]O[5,6]C)(C[5]C[5,6]HH)(C[3]O[3]HH)(O[3]C[3]){2|O<2>,3|C<4>}	H(C[3]C[3,5]O[3]H)	120.1410	0.004	2	120.1410	0.000	2	120.1410	0.000	2	118.2747	0.852	11	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:1:1:	4:4:4:2:	4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[5]-4:C[5]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(H)2	C[3,5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,5]O[3]H)	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(H)2{1|H<1>,2|C<3>,3|C<4>}	C[3,5](C[5]C[5,6a]CC)(C[5]C[5,6a]CH)(C[3]O[3]HH)(O[3]C[3]){2|C<3>}	H(C[3]C[3,5]O[3]H)	117.8750	0.011	2	117.8750	0.000	2	117.8750	0.000	2	118.2747	0.852	11	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:3:1:	3:4:3:2:	4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]O[3]C)	115.7360	0.000	1	114.9720	1.167	2	116.0470	0.796	8	116.0470	0.796	8	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:3:1:	3:4:3:2:	4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]O[3]CH)(C[5]N[5]O)(O[3]C[3])	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]O[3]C)	114.2080	0.000	1	114.9720	1.167	2	116.0470	0.796	8	116.0470	0.796	8	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:3:1:	3:4:3:2:	4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	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])	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]O[3]C)	116.3448	0.551	5	116.3448	0.304	5	116.0470	0.796	8	116.0470	0.796	8	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:3:1:	3:4:3:2:	4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H)	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])	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]O[3]C)	116.7080	0.000	1	116.7080	0.000	1	116.0470	0.796	8	116.0470	0.796	8	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:4:1:	4:3:2:2:	4:	C[3,5]-4:O[3]-2:C-4:H-1:	C[3]-4:C[5]-3:O[3]-2:O[5]-2:	C[3]-4:	C[3](C[3,5]C[5]O[3]O[5])(O[3]C[3,5])(CCHO)(H)	C[3,5](C[3]O[3]CH)(C[5]C[5]H)(O[3]C[3])(O[5]C[5])	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5]O[3]O[5])(O[3]C[3,5])(CCHO)(H){1|H<1>,2|C<3>}	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[3]C[3,5]O[3]C)	116.1230	0.000	1	116.1230	0.000	1	116.1230	0.000	1	116.1230	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:4:1:	4:4:4:2:	4:	C[3,5]-4:O[3]-2:C-4:H-1:	C[5,5]-4:C[3]-4:C[5]-4:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3]O[3]CH)(C[5]C[5]CO)(O[3]C[3])	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H){1|H<1>,1|O<2>,4|C<4>}	C[3,5](C[5,5]C[5,5]C[5]H)(C[3]O[3]CH)(C[5]C[5]CO)(O[3]C[3]){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	H(C[3]C[3,5]O[3]C)	114.9240	0.000	2	114.9850	0.005	4	114.9850	0.005	4	114.9850	0.005	4	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:2:4:1:	4:4:4:2:	4:	C[3,5]-4:O[3]-2:C-4:H-1:	C[5,5]-4:C[3]-4:C[5]-4:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3]O[3]CH)(C[5]C[5]CO)(O[3]C[3])	H(C[3]C[3,5]O[3]C)	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H){1|H<1>,1|O<2>,4|C<4>}	C[3,5](C[5,5]C[5,5]C[5]H)(C[3]O[3]CH)(C[5]C[5]CO)(O[3]C[3]){1|O<2>,2|C<3>,4|H<1>}	H(C[3]C[3,5]O[3]C)	115.0460	0.000	2	114.9850	0.005	4	114.9850	0.005	4	114.9850	0.005	4	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:1:1:	3:4:3:3:	4:	C[3,5]-4:N[3]-3:H-1:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]S)(H)2	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)	H(C[3]C[3,5]N[3]H)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]S)(H)2{1|N<3>,1|O<1>,2|C<3>}	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>}	H(C[3]C[3,5]N[3]H)	117.7615	0.005	2	117.7615	0.000	2	117.7615	0.000	2	117.7615	0.000	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:1:1:	3:4:3:4:	4:	C[3,5]-4:N[3,5]-3:H-1:H-1:	N[3,5]-3:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC)	H(C[3]C[3,5]N[3,5]H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2{1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2)(C[5]N[5]CC){3|C<3>,4|H<1>}	H(C[3]C[3,5]N[3,5]H)	117.8070	0.054	2	117.8070	0.003	2	117.8070	0.003	2	117.8070	0.003	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:1:1:	4:3:4:3:	4:	C[3,5]-4:N[3,5]-3:H-1:H-1:	C[5]-4:N[3,5]-3:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2	C[3,5](C[5]C[6a]N[5]H)(N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2)	H(C[3]C[3,5]N[3,5]H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(H)2{1|N<3>,2|H<1>,4|C<3>}	C[3,5](C[5]C[6a]N[5]H)(N[3,5]C[3]C[5])(C[3]N[3,5]HH)(C[6a]C[6a]2){3|H<1>,6|C<3>}	H(C[3]C[3,5]N[3,5]H)	117.7353	0.030	4	117.7353	0.001	4	117.7353	0.001	4	117.7353	0.001	4	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:1:1:	4:4:4:3:	4:	C[3,5]-4:N[3]-3:H-1:H-1:	C[5]-4:C[3]-4:C[5]-4:N[3]-3:	C[3]-4:	C[3](C[3,5]C[5]2N[3])(N[3]C[3,5]S)(H)2	C[3,5](C[5]C[6a]C[5]H)(C[3]N[3]HH)(C[5]N[5]HH)(N[3]C[3]S)	H(C[3]C[3,5]N[3]H)	C[3](C[3,5]C[5]2N[3])(N[3]C[3,5]S)(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[3,5](C[5]C[6a]C[5]H)(C[3]N[3]HH)(C[5]N[5]HH)(N[3]C[3]S){1|H<1>,2|C<3>,2|C<4>}	H(C[3]C[3,5]N[3]H)	117.6950	0.008	2	117.6950	0.000	2	117.6950	0.000	2	117.6950	0.000	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:2:1:	3:4:3:2:	4:	C[3,5]-4:C[6a]-3:O[3]-2:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(C[6a]C[6a]2)(O[3]C[3,5])(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[6a]O[3]H)(C[5]N[5]O)(O[3]C[3])	H(C[3]C[3,5]C[6a]O[3])	C[3](C[3,5]C[5,6a]C[5]O[3])(C[6a]C[6a]2)(O[3]C[3,5])(H){1|Cl<1>,1|H<1>,1|N<3>,1|O<1>,4|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>}	H(C[3]C[3,5]C[6a]O[3])	114.8750	0.000	1	114.8750	0.000	1	114.8750	0.000	1	114.8750	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:2:1:	4:3:3:2:	4:	C[3,5]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:C[5]-3:C[5]-3:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5]2O[3])(C[6a]C[6a]2)(O[3]C[3,5])(H)	C[3,5](C[3]C[6a]O[3]H)(C[5]N[5]C)(C[5]N[5]O)(O[3]C[3])	H(C[3]C[3,5]C[6a]O[3])	C[3](C[3,5]C[5]2O[3])(C[6a]C[6a]2)(O[3]C[3,5])(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	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>}	H(C[3]C[3,5]C[6a]O[3])	115.2363	1.046	3	115.2363	1.095	3	115.2363	1.095	3	115.2363	1.095	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:2:1:	4:4:2:2:	4:	C[3,5]-4:C[6a]-3:O[3]-2:H-1:	C[5,5]-4:C[3]-4:O[5]-2:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5,5]O[3]O[5])(C[6a]C[6a]2)(O[3]C[3,5])(H)	C[3,5](C[5,5]C[5,6a]N[5]O[5])(C[3]C[6a]O[3]H)(O[5]C[5,6a])(O[3]C[3])	H(C[3]C[3,5]C[6a]O[3])	C[3](C[3,5]C[5,5]O[3]O[5])(C[6a]C[6a]2)(O[3]C[3,5])(H){1|N<3>,1|O<2>,2|H<1>,4|C<3>}	C[3,5](C[5,5]C[5,6a]N[5]O[5])(C[3]C[6a]O[3]H)(O[5]C[5,6a])(O[3]C[3]){1|C<4>,1|O<2>,5|C<3>}	H(C[3]C[3,5]C[6a]O[3])	114.5125	1.009	2	114.5125	1.018	2	114.5125	1.018	2	114.5125	1.018	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	3:3:4:3:	4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO)	H(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H){2|C<3>,2|O<1>}	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO){1|H<1>,2|C<3>,2|O<1>}	H(C[3]C[3,5]N[3,5]C)	114.0105	1.705	2	114.0105	2.906	2	114.0105	2.906	2	114.0105	2.906	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	3:4:3:1:	4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:N[3,5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]N[3,5]H)(N[3,5]C[3,5]S[5])(C[6a]C[6a]2)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3,5]C[6a]H)(N[3,5]C[3]S[5])(H)	H(C[3]C[3,5]N[3,5]C[6a])	C[3](C[3,5]C[5,6a]N[3,5]H)(N[3,5]C[3,5]S[5])(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]N[3,5]C[6a]H)(N[3,5]C[3]S[5])(H){1|H<1>,2|O<1>,4|C<3>}	H(C[3]C[3,5]N[3,5]C[6a])	116.5400	0.000	1	116.5400	0.000	1	116.5400	0.000	1	116.5400	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	3:4:3:3:	4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[3]-4:C[5]-3:C[6a]-3:	C[3]-4:	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H)	C[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)	H(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H){1|O<1>,4|C<3>}	C[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>}	H(C[3]C[3,5]N[3,5]C)	116.8030	0.000	1	116.8030	0.000	1	116.8030	0.000	1	115.6737	2.070	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	3:4:3:3:	4:	C[3,5]-4:N[3]-3:C-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:N[3]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H)	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)	H(C[3]C[3,5]N[3]C)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]N[3]C)	115.1090	1.492	2	115.1090	2.226	2	115.1090	2.226	2	115.6737	2.070	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	3:4:3:4:	4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H)	C[3,5](N[3,5]C[3]S[5])(C[3]N[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]HH)	H(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C[3,5](N[3,5]C[3]S[5])(C[3]N[3,5]CH)(C[6a]C[6a]2)(C[5]C[5]HH){2|C<3>,2|O<1>,4|H<1>}	H(C[3]C[3,5]N[3,5]C)	115.7020	0.000	1	115.7020	0.000	1	115.7020	0.000	1	115.7020	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	3:4:4:1:	4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	N[3,5]-3:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H)	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](N[3,5]C[3]C[5])(C[3]N[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,2|H<1>}	H(C[3]C[3,5]N[3,5]C)	118.0255	0.083	2	118.0255	0.007	2	118.0255	0.007	2	118.0255	0.007	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:3:3:1:	4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]N[3,5]C[6a])	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	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>}	H(C[3]C[3,5]N[3,5]C[6a])	116.3650	0.681	4	116.3650	0.464	4	116.3650	0.464	4	116.3650	0.464	4	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:3:3:2:	4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-3:C-2:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]C[5]N)(CN)	H(C[3]C[3,5]N[3,5]C[6a])	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,3|H<1>,4|C<3>}	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>}	H(C[3]C[3,5]N[3,5]C[6a])	116.0130	0.000	1	116.0130	0.000	1	116.0130	0.000	1	116.0130	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:3:3:4:	4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[6a]-3:C[5]-4:	C[3]-4:	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[6a]C[6a]2)(C[5]N[5]CC)	H(C[3]C[3,5]N[3,5]C[6a])	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,6|C<3>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[6a]C[6a]2)(C[5]N[5]CC){4|H<1>,5|C<3>}	H(C[3]C[3,5]N[3,5]C[6a])	115.2120	0.000	1	115.2120	0.000	1	115.2120	0.000	1	115.2120	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:3:4:1:	4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(H)	H(C[3]C[3,5]N[3,5]C[6a])	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(H){1|H<1>,4|C<3>}	H(C[3]C[3,5]N[3,5]C[6a])	116.2250	0.000	1	116.2250	0.000	1	116.2665	0.003	2	116.2665	0.003	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:3:4:1:	4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]O[5]HO)(H)	H(C[3]C[3,5]N[3,5]C[6a])	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]O[5]HO)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3]C[3,5]N[3,5]C[6a])	116.3080	0.000	1	116.3080	0.000	1	116.2665	0.003	2	116.2665	0.003	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:3:4:3:	4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O)	H(C[3]C[3,5]N[3,5]C[6a])	C[3](C[3,5]N[3,5]C[5]C)(N[3,5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,6|H<1>}	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O){2|H<1>,3|C<3>}	H(C[3]C[3,5]N[3,5]C[6a])	115.2400	0.296	2	115.2400	0.087	2	115.2400	0.087	2	115.2400	0.087	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:3:4:4:	4:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[5,5]-4:N[3,5]-3:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H)	C[3,5](C[5,5]C[5,6a]C[5]N[5])(N[3,5]C[3]C[5])(C[3]N[3,5]CH)(CH3)	H(C[3]C[3,5]N[3,5]C)	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H){1|H<1>,1|N<3>,3|C<3>}	C[3,5](C[5,5]C[5,6a]C[5]N[5])(N[3,5]C[3]C[5])(C[3]N[3,5]CH)(CH3){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[3]C[3,5]N[3,5]C)	115.6010	0.000	1	115.6010	0.000	1	115.6010	0.000	1	115.6010	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:4:3:1:	4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[5,5]-4:C[3]-4:N[3,5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,5]N[3,5]H)(N[3,5]C[3,5]C[5,5])(C[6a]C[6a]2)(H)	C[3,5](C[5,5]C[3x5]N[5]H)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,5]C[3])(H)	H(C[3]C[3,5]N[3,5]C[6a])	C[3](C[3,5]C[5,5]N[3,5]H)(N[3,5]C[3,5]C[5,5])(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,2|N<3>,4|H<1>}	C[3,5](C[5,5]C[3x5]N[5]H)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,5]C[3])(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	H(C[3]C[3,5]N[3,5]C[6a])	115.5800	0.000	1	115.5800	0.000	1	115.5800	0.000	1	115.5800	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:4:3:3:	4:	C[3,5]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[5]-4:C[5]-3:N[3]-3:	C[3]-4:	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H)	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)	H(C[3]C[3,5]C[6a]N[3])	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H){1|O<1>,4|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>}	H(C[3]C[3,5]C[6a]N[3])	115.4680	0.000	1	115.4680	0.000	1	114.9065	0.631	2	114.9463	0.320	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:4:3:3:	4:	C[3,5]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[5]-4:C[5]-3:N[3]-3:	C[3]-4:	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H)	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)	H(C[3]C[3,5]C[6a]N[3])	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]C)(H){1|N<3>,4|C<3>,4|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>}	H(C[3]C[3,5]C[6a]N[3])	114.3450	0.000	1	114.3450	0.000	1	114.9065	0.631	2	114.9463	0.320	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:3:3:1:	4:4:3:3:	4:	C[3,5]-4:N[3,5]-3:C[6a]-3:H-1:	C[5,6]-4:C[3]-4:N[3,5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[5,6]N[3,5]C)(N[3,5]C[3,5]C[5,6])(C[6a]C[6a]2)(H)	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO)	H(C[3]C[3,5]N[3,5]C[6a])	C[3](C[3,5]C[5,6]N[3,5]C)(N[3,5]C[3,5]C[5,6])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO){1|N<2>,2|H<1>,5|C<3>}	H(C[3]C[3,5]N[3,5]C[6a])	115.0260	0.000	1	115.0260	0.000	1	115.0260	0.000	1	114.9463	0.320	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:3:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH){2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]H)	117.6698	0.013	4	117.6698	0.000	4	118.5219	1.180	20	118.5219	1.180	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:3:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2{2|C<3>,2|H<1>,2|N<2>}	H(C[3]C[3,5]C[3]H)	117.6835	0.021	2	118.7349	1.252	16	118.5219	1.180	20	118.5219	1.180	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:3:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]HH)2{2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]H)	118.8851	1.118	14	118.7349	1.252	16	118.5219	1.180	20	118.5219	1.180	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-3:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,4|C<4>}	H(C[3]C[3,5]2H)	117.7210	0.011	2	117.7210	0.000	2	117.7210	0.000	2	117.7210	0.000	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,5a]-3:C[3,5]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3,5]C[5,5a]C[3,5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[5,5a]C[3,5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|N<3>,2|H<1>}	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO){2|H<1>,3|C<3>}	H(C[3]C[3,5]2H)	117.5125	0.144	2	117.5125	0.021	2	117.5125	0.021	2	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6]C[5,6]C[6])(C[3]C[3]HH)2(C[5]C[5]O)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|O<1>,2|C<4>}	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>}	H(C[3]C[3,5]C[3]H)	117.6623	0.051	3	117.6623	0.003	3	117.6623	0.003	3	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2{1|N<3>,1|O<1>,2|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>}	H(C[3]C[3,5]C[3]H)	117.4710	0.016	2	117.4370	0.002	4	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2{1|N<3>,1|O<1>,2|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>}	H(C[3]C[3,5]C[3]H)	117.4030	0.006	2	117.4370	0.002	4	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>}	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>}	H(C[3]C[3,5]C[3]H)	117.6725	0.023	2	117.5602	0.006	12	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>}	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>}	H(C[3]C[3,5]C[3]H)	117.5377	0.058	10	117.5602	0.006	12	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2{1|N<3>,1|O<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>}	H(C[3]C[3,5]C[3]H)	117.4935	0.032	2	117.4645	0.002	4	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2{1|N<3>,1|O<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|H<1>,1|S<4>,4|C<3>}	H(C[3]C[3,5]C[3]H)	117.4355	0.022	2	117.4645	0.002	4	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<2>,1|N<3>,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]HH)(C[5]N[5]N){1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]H)	117.4345	0.016	2	117.4345	0.000	2	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<3>,1|O<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]HH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]H)	116.5996	2.018	5	116.8719	2.931	7	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<3>,1|O<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]HH)(C[5]N[5]O){1|H<1>,5|C<3>}	H(C[3]C[3,5]C[3]H)	117.5525	0.013	2	116.8719	2.931	7	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]N)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|N<3>,2|C<3>}	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>}	H(C[3]C[3,5]C[3]H)	117.6298	0.075	4	117.6298	0.006	4	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	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>}	H(C[3]C[3,5]C[3]H)	117.6628	0.025	4	117.6731	0.001	8	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]N[5]O)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	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>}	H(C[3]C[3,5]C[3]H)	117.6835	0.020	4	117.6731	0.001	8	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	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[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,3|C<3>}	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[3]C[3,5]C[3]H)	117.6783	0.047	4	117.6783	0.002	4	117.4648	0.475	45	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<1>,1|O<2>,2|C<3>}	C[3,5](C[5]C[6a]C[5])(C[3]C[3]HH)2(C[5]O[5]O){3|C<3>}	H(C[3]C[3,5]C[3]H)	117.6333	0.061	4	117.6333	0.004	4	117.6333	0.004	4	117.4900	0.399	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[6a]-3:C[3,5]-4:C[3,5]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,2|C<4>,3|C<3>}	C[3,5](C[6a]C[6a,6a]C[6a])(C[3,5]C[3]2C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH){3|C<3>,7|H<1>}	H(C[3]C[3,5]2H)	117.7010	0.057	2	117.7010	0.003	2	117.7010	0.003	2	117.7430	0.006	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[4,5]-3:C[3,5]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2	C[3,5](C[4,5]C[3,4]C[4,5])(C[3,5]C[3]2P[5])(C[3]C[3]HH)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2{1|C<3>,1|P<4>,3|C<4>}	C[3,5](C[4,5]C[3,4]C[4,5])(C[3,5]C[3]2P[5])(C[3]C[3]HH)2{1|C<3>,1|W<6>,3|C<4>,4|H<1>}	H(C[3]C[3,5]C[3]H)	117.7481	0.112	7	117.7481	0.013	7	117.7481	0.013	7	117.7430	0.006	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]C[5]HO)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]HH)2(C[5]C[5]HO){2|H<1>,3|C<3>}	H(C[3]C[3,5]C[3]H)	117.7300	0.063	8	117.7300	0.004	8	117.7300	0.004	8	117.7430	0.006	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	3:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	N[5,6a]-3:C[5]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](N[5,6a]C[5,6a]N[6a])(C[5]C[6a]2O[5])(C[3]C[3]HH)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|O<2>,3|C<3>}	C[3,5](N[5,6a]C[5,6a]N[6a])(C[5]C[6a]2O[5])(C[3]C[3]HH)2{6|C<3>}	H(C[3]C[3,5]C[3]H)	117.7937	0.009	3	117.7937	0.000	3	117.7937	0.000	3	117.7430	0.006	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:3:4:3:	4:	C[3,5]-4:C[3,5,6]-4:H-1:H-1:	C[3,5,6]-4:C[5,6a]-3:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5,6]C[5,6a]C[6a])(C[3,5,6]C[3,5]C[5,6]C[6])(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5]C[3,5,6]C[5,6a]C[6a])(C[3,5,6]C[3,5]C[5,6]C[6])(H)2{1|N<3>,2|H<1>,5|C<3>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5,6]HH)(C[6a]C[6a]2){1|N<3>,5|C<3>,5|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.5060	1.643	2	117.5060	2.700	2	117.5060	2.700	2	117.5543	1.357	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:3:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|N<2>,2|C<3>}	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>}	H(C[3]C[3,5]2H)	117.6510	0.000	1	117.6510	0.000	1	117.6510	0.000	1	117.5543	1.357	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:3:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5]-4:C[5]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[6a]O[5]H)(C[5]C[6a]N[5])(C[3]C[3]HH)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<2>,1|O<2>,2|C<3>}	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>}	H(C[3]C[3,5]C[3]H)	117.7467	0.095	3	117.7467	0.009	3	117.7467	0.009	3	117.7467	0.009	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:2:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(O[5]C[5,5])(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3]C[3,5]2H)	118.0320	0.091	2	118.0320	0.008	2	117.8069	0.022	8	117.8069	0.022	8	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:2:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|N<3>,1|O<2>,2|H<1>}	H(C[3]C[3,5]2H)	117.7490	0.031	2	117.7318	0.002	6	117.8069	0.022	8	117.8069	0.022	8	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:2:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3]C[3,5]2H)	117.7233	0.048	4	117.7318	0.002	6	117.8069	0.022	8	117.8069	0.022	8	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	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)	H(C[3]C[3,5,5]C[3,5]H)	C[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|N<3>,1|O<1>,2|C<4>,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>}	H(C[3]C[3,5,5]C[3,5]H)	117.6865	0.021	2	117.6865	0.000	2	117.6865	0.000	2	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	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[3]C[3,5]2H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,2|C<4>,3|C<3>}	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[3]C[3,5]2H)	117.6915	0.023	2	117.6915	0.001	2	117.8465	0.281	40	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2	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[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,2|H<1>,3|C<3>}	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[3]C[3,5]2H)	119.7930	0.040	2	119.7930	0.002	2	117.8465	0.281	40	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]C)(H){1|H<1>,3|C<4>}	H(C[3]C[3,5]2H)	117.7059	0.031	17	117.7059	0.001	17	117.8465	0.281	40	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	H(C[3]C[3,5]2H)	117.6248	0.020	6	117.8756	0.393	8	117.8465	0.281	40	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	H(C[3]C[3,5]2H)	118.6280	1.113	2	117.8756	0.393	8	117.8465	0.281	40	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|O<1>,2|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>}	H(C[3]C[3,5]2H)	117.7180	0.014	2	117.7180	0.000	2	117.8465	0.281	40	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,3|C<4>}	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>}	H(C[3]C[3,5]2H)	117.7450	0.059	2	117.7450	0.004	2	117.8465	0.281	40	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	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>}	H(C[3]C[3,5]2H)	117.6085	0.040	2	117.6085	0.002	2	117.8465	0.281	40	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<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>}	H(C[3]C[3,5]2H)	117.7315	0.009	2	117.7482	0.000	5	117.8465	0.281	40	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|N<3>,2|O<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>}	H(C[3]C[3,5]2H)	117.7593	0.007	3	117.7482	0.000	5	117.8465	0.281	40	117.8388	0.268	42	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-3:C[6]-3:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C[6])(H)2	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)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]C[6])(H)2{1|H<1>,2|C<4>,2|O<1>,3|C<3>}	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>}	H(C[3]C[3,5,6]C[3,5]H)	117.5000	0.023	2	117.5000	0.001	2	117.5000	0.001	2	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:N[5]-3:C-3:	C[3]-4:	C[3](C[3,5,6]C[6,6a]C[3,5]C[5,6])(C[3,5]C[3,5,6]N[5]C)(H)2	C[3,5](C[3,5,6]C[6,6a]C[5,6]C[3])(C[3]C[3,5,6]HH)(N[5]C[5]C)(CNO)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[6,6a]C[3,5]C[5,6])(C[3,5]C[3,5,6]N[5]C)(H)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[3,5](C[3,5,6]C[6,6a]C[5,6]C[3])(C[3]C[3,5,6]HH)(N[5]C[5]C)(CNO){1|N<3>,2|C<3>,3|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.6410	0.014	2	117.6410	0.000	2	117.6410	0.000	2	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|N<3>,2|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>}	H(C[3]C[3,5]2H)	117.6167	0.020	4	117.6167	0.000	4	117.6386	0.002	11	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|S<2>,2|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>}	H(C[3]C[3,5]2H)	117.6177	0.038	3	117.6177	0.001	3	117.6386	0.002	11	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,1|O<2>,2|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>}	H(C[3]C[3,5]2H)	117.6925	0.043	2	117.6925	0.002	2	117.6386	0.002	11	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)2(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)2(H)2{1|N<3>,1|O<1>,2|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>}	H(C[3]C[3,5]2H)	117.6600	0.010	2	117.6600	0.000	2	117.6386	0.002	11	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<1>,2|C<4>,2|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>}	H(C[3]C[3,5]2H)	117.6807	0.043	3	117.6872	0.002	9	117.6872	0.002	9	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<1>,2|C<4>,2|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>}	H(C[3]C[3,5]2H)	117.6905	0.046	6	117.6872	0.002	9	117.6872	0.002	9	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|N<3>,2|C<3>,2|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>}	H(C[3]C[3,5]2H)	117.0250	0.660	2	117.0250	0.436	2	116.8620	2.237	6	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<3>,1|O<1>,2|C<3>,2|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>}	H(C[3]C[3,5]2H)	117.7380	0.017	2	117.7380	0.000	2	116.8620	2.237	6	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	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)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,1|O<2>,2|C<3>,2|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>}	H(C[3]C[3,5]2H)	115.8230	2.646	2	115.8230	7.001	2	116.8620	2.237	6	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:S[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]S[5]C)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]S[5]C)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O){4|H<1>}	H(C[3]C[3,5]2H)	117.5840	0.000	1	117.5840	0.000	1	117.5840	0.000	1	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]H)(C[5]C[5]O)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<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[3]C[3,5]C[3]H)	117.6925	0.005	2	117.6925	0.000	2	116.2027	6.659	3	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]O[5]O)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|O<1>,2|O<2>}	C[3,5](C[3]C[3]HH)2(C[5]O[5]O)2	H(C[3]C[3,5]C[3]H)	113.2230	0.000	1	113.2230	0.000	1	116.2027	6.659	3	117.3781	0.973	34	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]O[5]O)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]C)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>}	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>}	H(C[3]C[3,5]2H)	117.7710	0.052	2	117.7710	0.003	2	117.7484	0.001	5	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]C)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,3|C<3>}	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>}	H(C[3]C[3,5]2H)	117.7210	0.000	1	117.7210	0.000	1	117.7484	0.001	5	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]O)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<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>}	H(C[3]C[3,5]2H)	117.7395	0.005	2	117.7395	0.000	2	117.7484	0.001	5	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]H)(SC[6a]OO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|H<1>,3|C<3>}	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[3]C[3,5]2H)	117.6530	0.033	2	117.6530	0.001	2	115.7702	34.239	14	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]Br)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|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>}	H(C[3]C[3,5]2H)	120.7220	8.590	4	120.7220	73.792	4	115.7702	34.239	14	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]N)(SC[6a]OO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|N<2>,2|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>}	H(C[3]C[3,5]2H)	109.5895	1.582	2	109.5895	2.502	2	115.7702	34.239	14	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|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>}	H(C[3]C[3,5]2H)	114.1595	0.859	2	114.1595	0.738	2	115.7702	34.239	14	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]O)(SC[6a]OO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|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>}	H(C[3]C[3,5]2H)	113.7728	2.433	4	113.7728	5.921	4	115.7702	34.239	14	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]C[5]HH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(H)2{3|H<1>,4|C<3>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[6a]C[6a]2)(C[5]C[5]HH){1|O<1>,3|C<3>,3|H<1>}	H(C[3]C[3,5]2H)	117.5800	0.018	2	117.5800	0.000	2	117.4757	0.248	6	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	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]CC)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,1|O<2>,2|C<3>,3|C<4>}	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]CC){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	H(C[3]C[3,5]2H)	117.1025	0.890	2	117.1025	0.793	2	117.4757	0.248	6	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	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]HH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,2|C<3>,4|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]HH){2|C<3>,6|H<1>}	H(C[3]C[3,5]2H)	117.7445	0.016	2	117.7445	0.000	2	117.4757	0.248	6	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:N[5]-3:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]N[5]C)2(H)2	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]N[5]C)2(H)2{1|C<3>,2|N<3>}	C[3,5](C[3,5]C[3]N[5]C)(C[3]C[3,5]HH)(N[5]C[5]N)(CH3){1|N<3>,1|O<1>}	H(C[3]C[3,5]2H)	117.7672	0.029	4	117.7672	0.001	4	117.7672	0.001	4	116.7396	16.860	29	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CC)(H)	H(C[3]C[3,5,5]C[3,5]H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	H(C[3]C[3,5,5]C[3,5]H)	117.7510	0.028	2	117.7510	0.001	2	117.7440	0.000	4	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(H)	H(C[3]C[3,5,5]C[3,5]H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]H)(H)2{1|N<3>,3|H<1>,4|C<4>}	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(H){1|N<3>,3|C<4>,3|H<1>}	H(C[3]C[3,5,5]C[3,5]H)	117.7370	0.011	2	117.7370	0.000	2	117.7440	0.000	4	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	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]HH)(H)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,3|C<4>,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]HH)(H){1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.7003	0.014	7	117.5119	0.751	26	117.5427	0.654	30	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	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]HH)(H)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,3|C<4>,4|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]HH)(H){1|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.7870	0.008	2	117.5119	0.751	26	117.5427	0.654	30	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	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]HH)(H)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|O<1>,2|H<1>,4|C<4>}	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]HH)(H){1|O<1>,2|H<1>,3|C<4>}	H(C[3]C[3,5,6]C[3,5]H)	117.6005	0.043	2	117.5119	0.751	26	117.5427	0.654	30	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	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]HH)(H)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|O<2>,3|H<1>,4|C<4>}	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]HH)(H){1|O<2>,3|C<4>,3|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.3755	1.136	15	117.5119	0.751	26	117.5427	0.654	30	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(H)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C[3,5](C[3,5,6]C[5,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]O[5]CC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.7690	0.021	2	117.7690	0.000	2	117.5427	0.654	30	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[5,6,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5]H)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5,6]C[5,6,6]C[3]C[6])(C[3]C[3,5,6]HH)(C[5]C[5,6]HO)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	H(C[3]C[3,5,6]C[3,5]H)	117.7165	0.016	2	117.7165	0.000	2	117.5427	0.654	30	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3,5,6]-4:C[5,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H)	H(C[3]C[3,5,6]C[3,5]H)	C[3](C[3,5,6]C[5,5,6]C[3,5]C[6])(C[3,5]C[3,5,6]C[5,5]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5,6]C[5,5,6]C[3]C[6])(C[5,5]C[3x5]C[5]H)(C[3]C[3,5,6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[3]C[3,5,6]C[3,5]H)	116.8880	2.449	2	116.8880	6.000	2	116.8880	6.000	2	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5,5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5,5]C[5]3)(H){1|C<4>,1|O<1>,1|S<2>,6|H<1>}	H(C[3]C[3,5]2H)	115.9945	1.330	2	115.9945	1.769	2	115.9945	1.769	2	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:Br-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(Br)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(Br){1|O<1>,2|H<1>}	H(C[3]C[3,5]2H)	115.1145	8.452	4	115.1145	71.444	4	115.1145	71.444	4	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3]C[3,5]HH)(C[5]C[3,5]HH)(H){1|C<4>,1|H<1>,3|C<3>}	H(C[3]C[3,5]2H)	119.6715	0.917	2	119.6715	0.841	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|O<2>,2|C<4>,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]HH)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3]C[3,5]2H)	117.7715	0.090	4	117.7715	0.008	4	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]O)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]O)(C[3]C[3,5]HH)(C[5]C[5,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]O)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|O<2>,3|H<1>}	C[3,5](C[3,5]C[5,5]C[3]O)(C[3]C[3,5]HH)(C[5]C[5,5]HH)(H){1|C<4>,1|H<1>,2|O<2>}	H(C[3]C[3,5]2H)	115.1937	4.755	4	115.1937	22.611	4	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<2>,2|C<4>}	H(C[3]C[3,5]2H)	117.7105	0.025	2	117.7057	0.001	4	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]CO)(H){1|C<3>,2|C<4>}	H(C[3]C[3,5]2H)	117.7010	0.054	2	117.7057	0.001	4	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,3|C<3>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]CC)(H){1|C<3>,2|H<1>}	H(C[3]C[3,5]2H)	117.7660	0.000	1	117.7660	0.000	1	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3]C[3,5]2H)	119.9715	0.619	2	119.9715	0.383	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]C[5]HN)(H){2|H<1>,2|O<2>}	H(C[3]C[3,5]2H)	117.6690	0.010	2	117.6690	0.000	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]CC)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]CC)(H){1|S<4>,2|H<1>}	H(C[3]C[3,5]2H)	117.6935	0.028	2	117.6935	0.001	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|C<3>,1|H<1>,1|S<4>}	H(C[3]C[3,5]2H)	117.6645	0.053	2	117.7253	0.084	14	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|N<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|C<4>,1|N<2>}	H(C[3]C[3,5]2H)	117.6303	0.038	4	117.7253	0.084	14	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|S<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|S<2>}	H(C[3]C[3,5]2H)	117.6213	0.046	4	117.7253	0.084	14	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	H(C[3]C[3,5]2H)	117.9547	0.511	4	117.7253	0.084	14	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]O[5]HH)(H){1|O<1>}	H(C[3]C[3,5]2H)	117.6830	0.061	2	117.6830	0.004	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{1|C<3>,1|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|H<1>,3|C<3>}	H(C[3]C[3,5]2H)	117.7685	0.009	2	117.7740	0.000	4	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]N)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3]C[3,5]2H)	117.7795	0.011	2	117.7740	0.000	4	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	H(C[3]C[3,5]2H)	119.5030	1.548	4	119.5030	2.396	4	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]S[5]C)(H)2	C[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]S[5]C)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]S[5]C)(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|O<1>,2|H<1>}	H(C[3]C[3,5]2H)	117.5975	0.032	2	117.5975	0.001	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,3|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]2C)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3,5]2H)	117.7490	0.018	2	117.7490	0.000	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<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]HH)(H){1|N<3>,3|H<1>}	H(C[3]C[3,5]2H)	119.9495	0.161	2	119.9495	0.026	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<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]HN)(H){4|H<1>}	H(C[3]C[3,5]2H)	119.9965	0.271	2	119.9965	0.073	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|O<1>,2|C<4>}	H(C[3]C[3,5]2H)	117.6120	0.000	1	117.6863	0.003	6	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|N<3>,3|H<1>}	H(C[3]C[3,5]2H)	117.7465	0.045	2	117.6863	0.003	6	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,5]2H)	117.6710	0.021	3	117.6863	0.003	6	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H){1|C<3>,1|O<1>}	H(C[3]C[3,5]2H)	117.7225	0.030	2	117.7297	0.001	3	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]CH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|N<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]CH)(H){1|C<3>,2|H<1>}	H(C[3]C[3,5]2H)	117.7440	0.000	1	117.7297	0.001	3	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<3>,1|N<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]HH)(H){1|H<1>,2|C<3>}	H(C[3]C[3,5]2H)	117.7395	0.005	2	117.7395	0.000	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(C[3]C[3,5]2H)	117.6651	0.034	8	117.6651	0.001	8	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,1|O<2>,2|C<3>,3|C<4>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]CO)(H){2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,5]2H)	116.0115	3.219	2	116.0115	10.365	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|N<2>,1|S<4>,2|C<3>}	H(C[3]C[3,5]2H)	117.0910	0.789	2	117.5247	0.238	6	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){1|O<1>,1|S<4>,2|C<3>}	H(C[3]C[3,5]2H)	117.7305	0.018	2	117.5247	0.238	6	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|N<4>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(H){2|C<3>,4|H<1>}	H(C[3]C[3,5]2H)	117.7525	0.011	2	117.5247	0.238	6	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]HH)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	H(C[3]C[3,5]2H)	118.8240	0.033	2	118.8240	0.001	2	117.8610	2.128	82	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]HH)(H){2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,5]2H)	117.7397	0.010	3	117.7397	0.000	3	117.6911	0.003	7	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[5,5]C[5,6]O[5]2)(C[3]C[3,5]HH)(H){1|H<1>,5|C<4>}	H(C[3]C[3,5]2H)	117.6548	0.040	4	117.6548	0.002	4	117.6911	0.003	7	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[5,6]C[5,6]2C)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3]C[3,5]2H)	117.7220	0.007	2	117.7220	0.000	2	117.7220	0.000	2	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:Br-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(C[3]C[3,5]HH)(Br)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]Br)(C[3,5]C[3,5]C[5]C)(H)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(C[3]C[3,5]HH)(Br){1|O<1>,2|C<3>}	H(C[3]C[3,5]2H)	117.8280	0.000	1	117.8280	0.000	1	117.8280	0.000	1	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:F-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]F)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[6a]O[5]H)(C[3]C[3,5]HH)(F)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]F)(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[6a]O[5]H)(C[3]C[3,5]HH)(F){1|C<4>,1|H<1>,2|C<3>}	H(C[3]C[3,5]2H)	120.0450	0.054	2	120.0450	0.003	2	120.0450	0.003	2	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(H){2|C<3>,4|H<1>}	H(C[3]C[3,5]2H)	117.7600	0.047	2	117.7600	0.002	2	117.9294	1.432	12	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H){1|C<4>,1|O<1>,2|C<3>}	H(C[3]C[3,5]2H)	117.7285	0.012	2	117.7000	0.003	3	117.9294	1.432	12	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|N<2>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(H){3|C<3>}	H(C[3]C[3,5]2H)	117.6430	0.000	1	117.7000	0.003	3	117.9294	1.432	12	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]C)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,2|C<3>,2|O<2>}	H(C[3]C[3,5]2H)	117.7377	0.031	3	117.7377	0.001	3	117.9294	1.432	12	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)2(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]HH)(H){1|O<2>,2|C<3>,3|H<1>}	H(C[3]C[3,5]2H)	117.7110	0.030	2	117.7110	0.001	2	117.9294	1.432	12	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,5a]C[3,5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[5,5a]C[3]C)(C[5]N[5,5a]HH)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[5,5a]C[3,5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|N<3>,2|H<1>}	C[3,5](C[3,5]C[5,5a]C[3]C)(C[5]N[5,5a]HH)(C[3]C[3,5]HH)(H){2|C<3>}	H(C[3]C[3,5]2H)	118.9490	3.639	2	118.9490	13.241	2	117.9294	1.432	12	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,1|O<2>,3|C<4>}	C[3,5](C[5,5]C[5,6]C[5]O[5])(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,3|H<1>,4|C<4>}	H(C[3]C[3,5]2H)	117.7149	0.039	9	117.7149	0.002	9	117.7361	0.020	13	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2{1|C<4>,2|H<1>,2|O<2>}	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3,5]2H)	117.5615	0.066	2	117.5615	0.004	2	117.7361	0.020	13	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,3|H<1>}	H(C[3]C[3,5]2H)	118.0060	0.086	2	118.0060	0.007	2	117.7361	0.020	13	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,1|O<2>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<2>,5|C<4>}	H(C[3]C[3,5]2H)	117.7327	0.051	10	117.7248	0.004	12	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	H(C[3]C[3,5]2H)	117.5950	0.000	1	117.7248	0.004	12	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H)(H)2{1|H<1>,2|C<4>,2|O<2>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(H){1|H<1>,2|O<2>,4|C<4>}	H(C[3]C[3,5]2H)	117.7760	0.000	1	117.7248	0.004	12	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[5,6]C[5,6]O[6]C)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[3]C[3,5]2H)	117.7987	0.030	3	117.7987	0.001	3	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[5,6]C[5]C[6]O[6])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(H){1|C<3>,1|C<4>,6|H<1>}	H(C[3]C[3,5]2H)	117.7535	0.028	4	117.7535	0.001	4	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[4,6]C[5,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	H(C[3]C[3,5]2H)	117.6517	0.027	3	117.6517	0.001	3	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<2>,1|H<1>,1|O<2>,3|C<4>}	H(C[3]C[3,5]2H)	117.6860	0.010	2	117.6952	0.000	6	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3]C[3,5]2H)	117.7170	0.008	2	117.6952	0.000	6	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	H(C[3]C[3,5]2H)	117.6825	0.006	2	117.6952	0.000	6	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	H(C[3]C[3,5]2H)	117.6485	0.028	4	117.6347	0.001	6	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|H<1>,1|O<1>,2|C<4>}	C[3,5](C[5,6]C[5,6]C[6,6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|H<1>,1|O<1>,4|C<4>}	H(C[3]C[3,5]2H)	117.6070	0.018	2	117.6347	0.001	6	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3]C[3,5]2H)	117.6915	0.112	2	118.0305	0.754	11	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,5]2H)	117.7118	0.018	5	118.0305	0.754	11	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,5]2H)	117.7325	0.019	2	118.0305	0.754	11	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(H)2{1|O<1>,3|C<4>}	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(H){1|O<1>,2|C<4>,3|H<1>}	H(C[3]C[3,5]2H)	119.4640	1.581	2	118.0305	0.754	11	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[3]C[3,5]2H)	117.7110	0.000	1	117.7297	0.000	3	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6]C)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){2|H<1>,3|C<4>}	H(C[3]C[3,5]2H)	117.7390	0.021	2	117.7297	0.000	3	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3,5](C[5,6]C[5,6,6]C[6]O)(C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(H){1|C<3>,2|H<1>,3|C<4>}	H(C[3]C[3,5]2H)	117.7180	0.028	2	117.7180	0.001	2	117.7800	0.175	50	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:N[3,5]-4:H-1:H-1:	N[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]B[5]C)(H)2	C[3,5](N[3,5]B[5]C[3]C)(C[3]N[3,5]HH)(C[5]O[5]HH)(H)	H(C[3]C[3,5]N[3,5]H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]B[5]C)(H)2{1|O<2>,2|C<2>,2|H<1>}	C[3,5](N[3,5]B[5]C[3]C)(C[3]N[3,5]HH)(C[5]O[5]HH)(H){2|C<2>}	H(C[3]C[3,5]N[3,5]H)	117.6395	0.006	2	117.6395	0.000	2	117.6658	0.002	4	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:N[3,5]-4:H-1:H-1:	N[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]C)(H)2	C[3,5](N[3,5]C[3]C[5]C)(C[3]N[3,5]HH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]N[3,5]H)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]C)(H)2{1|C<4>,4|H<1>}	C[3,5](N[3,5]C[3]C[5]C)(C[3]N[3,5]HH)(C[5]C[5]HH)(H){1|O<2>,3|H<1>}	H(C[3]C[3,5]N[3,5]H)	117.6920	0.044	2	117.6920	0.002	2	117.6658	0.002	4	117.7240	2.274	215	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:O-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]2O)(H)2	C[3,5](C[3,5]C[3,5,6]C[3,6]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(OC)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]2O)(H)2{2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3,5,6]C[3,6]H)(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(OC){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,5]2H)	117.7770	0.057	2	117.7770	0.003	2	117.7770	0.003	2	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:O-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]O)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(OSi)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]O)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|O<2>,3|H<1>}	C[3,5](C[5,5]C[5,5]O[5]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(OSi){1|O<2>,2|C<4>,2|H<1>}	H(C[3]C[3,5]2H)	114.5140	3.857	4	114.5140	14.878	4	114.5140	14.878	4	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2C[5])(C[3]C[3]HH)2(O[5]C[5])	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|C<3>,3|C<4>}	C[3,5](C[3,5]C[3]2C[5])(C[3]C[3]HH)2(O[5]C[5]){1|C<3>,1|O<1>,5|H<1>}	H(C[3]C[3,5]C[3]H)	117.8420	0.063	4	117.8420	0.004	4	117.8523	0.003	10	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2O[5])(C[3]C[3]HH)2(O[5]C[5,6])	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|O<2>,3|C<4>}	C[3,5](C[3,5]C[3]2O[5])(C[3]C[3]HH)2(O[5]C[5,6]){1|C<3>,1|N<3>,4|H<1>}	H(C[3]C[3,5]C[3]H)	117.8592	0.054	6	117.8592	0.003	6	117.8523	0.003	10	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CC)(H)2	C[3,5](C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]HH)(O[5]C[5])	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CC)(H)2{1|C<3>,1|N<2>,2|H<1>}	C[3,5](C[3]C[3]CC)(C[3]C[3]HH)(C[5]N[5]HH)(O[5]C[5]){1|C<3>}	H(C[3]C[3,5]C[3]H)	117.6135	0.015	2	117.6135	0.000	2	117.2595	0.958	12	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5])	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5]){1|N<3>,1|O<2>,2|H<1>}	H(C[3]C[3,5]C[3]H)	117.7585	0.069	2	117.8557	0.008	6	117.2595	0.958	12	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5])	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HO)(O[5]C[5]){1|N<3>,3|H<1>}	H(C[3]C[3,5]C[3]H)	117.9042	0.049	4	117.8557	0.008	6	117.2595	0.958	12	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(O[5]C[5])	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{2|C<4>,2|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(O[5]C[5]){1|H<1>,3|C<3>}	H(C[3]C[3,5]C[3]H)	116.1882	1.084	4	116.1882	1.175	4	117.2595	0.958	12	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]FF)(H)2	C[3,5](C[5,5]C[5,5]O[5]H)(C[3]C[3]FF)(C[3]C[3]HH)(O[5]C[5])	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]FF)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[5,5]C[5,5]O[5]H)(C[3]C[3]FF)(C[3]C[3]HH)(O[5]C[5]){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	H(C[3]C[3,5]C[3]H)	117.8790	0.006	2	117.8790	0.000	2	117.8468	0.002	4	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HO)(H)2	C[3,5](C[5,5]C[5,5]O[5]H)(C[3]C[3]HH)(C[3]C[3]HO)(O[5]C[5])	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HO)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[5,5]C[5,5]O[5]H)(C[3]C[3]HH)(C[3]C[3]HO)(O[5]C[5]){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	H(C[3]C[3,5]C[3]H)	117.8145	0.023	2	117.8145	0.001	2	117.8468	0.002	4	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,6]-4:C[3]-4:C[3]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,6]C[5,5,6]C[6]H)(C[3]C[3]HH)2(O[5]N[5,5])	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C[3,5](C[5,6]C[5,5,6]C[6]H)(C[3]C[3]HH)2(O[5]N[5,5]){1|O<2>,2|C<4>,3|H<1>}	H(C[3]C[3,5]C[3]H)	117.8462	0.075	11	117.8462	0.006	11	117.8462	0.006	11	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[5,5]CH)(C[3]C[3]HH)2(O[5]N[5,5])	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C[3,5](C[5]C[5,5]CH)(C[3]C[3]HH)2(O[5]N[5,5]){1|H<1>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.8287	0.076	8	117.8287	0.006	8	117.8287	0.006	8	117.4426	1.911	51	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]2C[6a])(C[3,5]C[3,5]C[5]H)(H)2{2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	H(C[3]C[3,5]2H)	119.7600	0.061	2	119.7600	0.004	2	119.7600	0.004	2	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2{1|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO){2|H<1>,2|O<2>}	H(C[3]C[3,5]2H)	116.7985	1.368	2	116.7985	1.872	2	116.8466	1.699	9	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN){1|N<2>,1|O<2>,2|H<1>}	H(C[3]C[3,5]2H)	117.6055	0.018	2	117.6055	0.000	2	116.8466	1.699	9	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|C<3>,1|C<4>,1|S<4>}	H(C[3]C[3,5]2H)	117.7085	0.012	2	116.2695	2.815	4	116.8466	1.699	9	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<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]HH)(CCH){1|S<4>,2|H<1>}	H(C[3]C[3,5]2H)	114.8305	0.404	2	116.2695	2.815	4	116.8466	1.699	9	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|N<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]HH)(CC[6a]O){1|S<4>,2|H<1>}	H(C[3]C[3,5]2H)	117.7330	0.000	1	117.7330	0.000	1	116.8466	1.699	9	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:N-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(NOO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{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]CH)(NOO){2|C<3>,2|H<1>}	H(C[3]C[3,5]2H)	117.7735	0.019	2	117.7735	0.000	2	117.7735	0.000	2	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,1|N<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO){1|S<4>,2|C<3>,2|H<1>}	H(C[3]C[3,5]2H)	117.6615	0.013	2	117.6615	0.000	2	117.6615	0.000	2	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:N-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(NOO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(H)2{1|C<3>,1|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(NOO){2|H<1>,4|C<3>}	H(C[3]C[3,5]2H)	117.7700	0.017	2	117.7700	0.000	2	117.7700	0.000	2	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,2|H<1>,3|C<3>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[6a]C[6a]2){1|O<2>,3|C<3>,5|H<1>}	H(C[3]C[3,5]2H)	119.8050	0.025	2	119.8050	0.001	2	119.8050	0.001	2	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	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[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	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[3]C[3,5]C[3]H)	117.7445	0.068	4	117.7445	0.005	4	117.7445	0.005	4	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]CO)(C[5]N[5]O)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,1|O<2>,2|C<4>}	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>}	H(C[3]C[3,5]C[3]H)	117.7050	0.075	4	117.7050	0.006	4	117.7357	0.009	7	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]C[5]H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|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[3]C[3,5]C[3]H)	117.7767	0.118	3	117.7767	0.014	3	117.7357	0.009	7	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]O[5]HH)(N[5]C[5]C)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]O[5]HH)(N[5]C[5]C){1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]H)	119.9340	0.242	2	119.9340	0.058	2	118.2923	1.308	7	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2	C[3,5](C[3]C[3]Cl2)(C[3]C[3]HH)(C[5]N[5]HH)(N[5]C[5]C)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2{1|N<3>,2|C<3>,2|H<1>}	C[3,5](C[3]C[3]Cl2)(C[3]C[3]HH)(C[5]N[5]HH)(N[5]C[5]C){1|C<3>,1|O<1>}	H(C[3]C[3,5]C[3]H)	117.3695	0.029	2	117.3695	0.001	2	118.2923	1.308	7	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(N[5]C[5]C)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]HH)(N[5]C[5]C){1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]H)	117.8130	0.040	3	117.8130	0.002	3	118.2923	1.308	7	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	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[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|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[3]C[3,5]C[3]H)	117.7257	0.033	3	117.7257	0.001	3	117.7257	0.001	3	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,5]C[5,5]C[6a]O[5])(C[3]C[3]HH)2(C[5]N[5]O)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>}	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>}	H(C[3]C[3,5]C[3]H)	116.0313	1.082	3	116.0313	1.171	3	116.0313	1.171	3	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[6a]2O[5])(C[3]C[3]HH)2(C[5]C[5]C)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<2>,4|C<3>}	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>}	H(C[3]C[3,5]C[3]H)	117.7183	0.071	4	117.7183	0.005	4	117.7183	0.005	4	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	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>}	H(C[3]C[3,5]C[3]H)	117.7425	0.026	2	117.7425	0.001	2	117.6494	0.007	7	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	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)	H(C[3]C[3,5]C[3]H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|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>}	H(C[3]C[3,5]C[3]H)	117.6122	0.061	5	117.6122	0.004	5	117.6494	0.007	7	117.7041	1.107	54	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]C)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO)	H(C[3]C[3,5,5]C[3,5]H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]C)(H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]CH)(CHHO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	H(C[3]C[3,5,5]C[3,5]H)	117.7300	0.024	2	117.7300	0.001	2	117.7300	0.001	2	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:C[5]-4:Si-4:	C[3]-4:	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]Si)(H)2	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(SiC3)	H(C[3]C[3,5,5]C[3,5]H)	C[3](C[3,5,5]C[3,5]C[5,5]C[5])(C[3,5]C[3,5,5]C[5]Si)(H)2{2|C<4>,2|N<3>,4|H<1>}	C[3,5](C[3,5,5]C[5,5]C[3]C[5])(C[3]C[3,5,5]HH)(C[5]C[5]HH)(SiC3){1|C<4>,2|N<3>,4|H<1>}	H(C[3]C[3,5,5]C[3,5]H)	117.7665	0.015	2	117.7665	0.000	2	117.7665	0.000	2	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2{1|N<3>,3|C<4>,4|H<1>}	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH){1|N<3>,1|S<4>,2|C<4>,6|H<1>}	H(C[3]C[3,5]2H)	117.7338	0.043	4	117.7338	0.002	4	117.7338	0.002	4	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]2C[5])(C[3,5]C[3,5]C[5]C)(H)2{1|N<3>,3|C<4>,4|H<1>}	C[3,5](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>,3|C<4>}	H(C[3]C[3,5]2H)	117.7297	0.023	4	117.7297	0.001	4	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]C)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|O<1>,2|C<4>}	H(C[3]C[3,5]2H)	114.9565	0.407	2	114.9565	0.165	2	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,6]HH)(CCCH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|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]HH)(CCCH){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,5]2H)	117.8137	0.022	4	117.8137	0.000	4	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)(H)2{1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,6]C[3]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<4>,1|O<2>,2|H<1>}	H(C[3]C[3,5]2H)	117.7502	0.056	4	117.7502	0.003	4	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]F)(H)2	C[3,5](C[3,5]C[3]C[5]F)(C[3]C[3,5]HH)(C[5]O[5]CH)(CHHO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]F)(H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]F)(C[3]C[3,5]HH)(C[5]O[5]CH)(CHHO){1|H<1>,1|N<3>}	H(C[3]C[3,5]2H)	120.1590	0.020	2	120.1590	0.000	2	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<2>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]CO)(CHHO){1|N<3>,1|O<2>,2|H<1>}	H(C[3]C[3,5]2H)	117.7347	0.030	3	117.7347	0.001	3	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCCH){1|C<3>,1|C<4>,2|H<1>}	H(C[3]C[3,5]2H)	117.7820	0.040	2	117.7820	0.002	2	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HH)(CCHO){1|O<1>,2|H<1>}	H(C[3]C[3,5]2H)	117.7300	0.007	2	117.7300	0.000	2	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|N<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CH3){1|N<2>,2|H<1>}	H(C[3]C[3,5]2H)	113.9810	4.586	2	113.9810	21.034	2	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|C<4>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(C[5]C[5]HH)(CHHO){1|O<1>,2|H<1>}	H(C[3]C[3,5]2H)	117.1025	2.736	2	117.1025	7.485	2	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)2(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)2(H)2{1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH){1|S<4>,2|H<1>}	H(C[3]C[3,5]2H)	117.7710	0.000	2	117.7710	0.000	2	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)2(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)2(H)2{1|N<3>,1|O<1>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|O<1>,1|S<4>}	H(C[3]C[3,5]2H)	117.6375	0.029	2	117.7162	0.004	6	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)2(H)2	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)2(H)2{1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CH3){1|S<4>,2|H<1>}	H(C[3]C[3,5]2H)	117.7555	0.025	4	117.7162	0.004	6	117.4754	2.429	35	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|H<1>,2|C<4>}	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|O<2>}	H(C[3]C[3,5]2H)	117.7085	0.038	4	117.7085	0.001	4	117.7257	0.002	6	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[5]-4:S-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]S)(C[3,5]C[3,5]O[5]H)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]HH)(C[5]C[5]HN)(SC[6a]OO){1|H<1>,1|O<2>}	H(C[3]C[3,5]2H)	117.7600	0.038	2	117.7600	0.001	2	117.7257	0.002	6	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]HH)(CH3){1|H<1>,2|C<3>,2|C<4>,2|O<1>}	H(C[3]C[3,5]2H)	117.7395	0.015	4	117.7395	0.000	4	117.7682	0.004	8	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|O<2>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5,5]C[5]2O[5])(C[3]C[3,5]HH)(CH3){2|C<3>,6|H<1>}	H(C[3]C[3,5]2H)	117.7970	0.081	4	117.7970	0.006	4	117.7682	0.004	8	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]2O)(H)2	C[3,5](C[3,5]C[3,5]C[3]O)(C[5]C[3,5,6]HH)(C[3]C[3,5]HH)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]2O)(H)2{2|C<4>,3|H<1>}	C[3,5](C[3,5]C[3,5]C[3]O)(C[5]C[3,5,6]HH)(C[3]C[3,5]HH)(CH3){1|H<1>,2|C<4>}	H(C[3]C[3,5]2H)	117.7965	0.048	4	117.7965	0.002	4	118.5270	2.344	8	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]C)(C[3]C[3,5]HH)(CH3){2|C<3>,4|H<1>}	H(C[3]C[3,5]2H)	120.9425	0.882	2	120.9425	0.778	2	118.5270	2.344	8	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(H)2	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(CC3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(H)2{3|H<1>,4|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5]C[6a]C[5]H)(C[3]C[3,5]HH)(CC3){1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,5]2H)	117.5725	0.006	2	117.5725	0.000	2	118.5270	2.344	8	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]S)(H)2	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(CH3)	H(C[3]C[3,5]2H)	C[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]S)(H)2{1|H<1>,3|C<3>}	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]S)(C[3]C[3,5]HH)(CH3){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	H(C[3]C[3,5]2H)	117.6380	0.000	1	117.6380	0.000	1	117.6380	0.000	1	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]H)(C[3]C[3]HH)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[3,5](C[3,5]C[3]2O[5])(C[5]C[6a]C[5]H)(C[3]C[3]HH)2{1|O<1>,2|C<3>,4|H<1>}	H(C[3]C[3,5]C[3]H)	117.7752	0.057	4	117.7752	0.003	4	117.7752	0.003	4	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:P[5]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[3,5]C[4,5]C[3]2)(P[5]C[4,5]C[6a]W)(C[3]C[3]HH)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2{1|W<6>,2|C<4>,3|C<3>}	C[3,5](C[3,5]C[4,5]C[3]2)(P[5]C[4,5]C[6a]W)(C[3]C[3]HH)2{2|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3,5]C[3]H)	117.7188	0.095	6	117.7188	0.009	6	117.7188	0.009	6	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2	C[3,5](C[3]C[3]C[6]H)(C[3]C[3]HH)(C[5]C[5]HH)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2{2|C<3>,2|C<4>,4|H<1>}	C[3,5](C[3]C[3]C[6]H)(C[3]C[3]HH)(C[5]C[5]HH)2{2|C<3>,4|H<1>}	H(C[3]C[3,5]C[3]H)	117.6840	0.058	2	117.6840	0.003	2	117.5972	0.042	9	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]CH)(C[5]C[5]HH)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]CH)(C[5]C[5]HH){2|C<3>,2|H<1>}	H(C[3]C[3,5]C[3]H)	117.4108	0.136	4	117.4108	0.019	4	117.5972	0.042	9	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]N[5]HH)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<4>,1|N<3>,1|N<4>,3|H<1>}	C[3,5](C[3]C[3]HH)2(C[5]C[5]HN)(C[5]N[5]HH){1|C<3>,2|H<1>}	H(C[3]C[3,5]C[3]H)	117.7880	0.071	3	117.7880	0.005	3	117.5972	0.042	9	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[4,5]-4:C[3]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)2	C[3,5](C[4,5]C[4]2N[5])(C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HH)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)2{1|N<3>,2|H<1>,3|C<4>}	C[3,5](C[4,5]C[4]2N[5])(C[3]C[3]FF)(C[3]C[3]HH)(C[5]C[5]HH){1|C<4>,1|O<2>,6|H<1>}	H(C[3]C[3,5]C[3]H)	117.9220	0.047	2	117.9220	0.002	2	117.9220	0.002	2	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[4,5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[4,5]C[4]2O[5])(C[5]C[6a]C[5]O)(C[3]C[3]HH)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{2|C<3>,2|C<4>,2|O<2>}	C[3,5](C[4,5]C[4]2O[5])(C[5]C[6a]C[5]O)(C[3]C[3]HH)2{1|C<4>,1|O<1>,2|C<3>,4|H<1>}	H(C[3]C[3,5]C[3]H)	117.7943	0.034	4	117.7943	0.001	4	117.7943	0.001	4	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[3]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3,5](C[5,5]C[5,5]C[5]H)(C[3]C[3]HH)2(C[5]C[5]HH)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3,5](C[5,5]C[5,5]C[5]H)(C[3]C[3]HH)2(C[5]C[5]HH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.6932	0.507	4	117.6932	0.257	4	117.6932	0.257	4	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[5]-4:C[5]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3,5](C[5]C[5,6a]HN)2(C[3]C[3]HH)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|C<3>,2|H<1>,2|N<3>}	C[3,5](C[5]C[5,6a]HN)2(C[3]C[3]HH)2{2|C<3>}	H(C[3]C[3,5]C[3]H)	117.7037	0.112	3	117.7037	0.012	3	117.7037	0.012	3	117.7002	1.111	98	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:2:1:	4:4:3:4:	4:	C[3]-4:C[3,5]-4:C-2:H-1:	C[3]-4:C[5]-4:C[5]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H)	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)	H(C[3]C[3,5]C[3]C)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H){1|O<1>,2|H<1>,4|C<3>}	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>}	H(C[3]C[3,5]C[3]C)	114.8020	0.000	1	114.8020	0.000	1	114.8020	0.000	1	114.8020	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:2:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:O-2:H-1:	C[5,5]-4:C[3]-4:C[3]-4:O[5]-2:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H)	C[3,5](C[5,5]C[5,5]O[5]H)(C[3]C[3]HH)(C[3]C[3]HO)(O[5]C[5])	H(C[3]C[3,5]C[3]O)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,5](C[5,5]C[5,5]O[5]H)(C[3]C[3]HH)(C[3]C[3]HO)(O[5]C[5]){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	H(C[3]C[3,5]C[3]O)	117.5840	0.079	2	117.5840	0.006	2	117.5840	0.006	2	115.1355	5.493	6	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:2:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:O[3]-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CC)(O[3]C[3])(H)	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CO)(O[3]C[3,5])	H(C[3]C[3,5]C[3]O[3])	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CC)(O[3]C[3])(H){1|O<2>,4|C<4>}	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CO)(O[3]C[3,5]){2|C<4>,4|H<1>}	H(C[3]C[3,5]C[3]O[3])	112.8140	0.332	2	112.8140	0.110	2	113.0430	0.213	3	115.1355	5.493	6	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:2:1:	4:4:4:2:	4:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:O[3]-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CH)(O[3]C[3])(H)	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CH)(O[3]C[3,5])	H(C[3]C[3,5]C[3]O[3])	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,4|C<4>}	C[3,5](C[3,5]C[5]O[3]C)(C[3]C[3]O[3]H)(C[5]C[5]CH)(O[3]C[3,5]){1|C<4>,5|H<1>}	H(C[3]C[3,5]C[3]O[3])	113.5010	0.000	1	113.5010	0.000	1	113.0430	0.213	3	115.1355	5.493	6	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:2:1:	4:4:4:2:	4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3]-4:C[5]-4:C[5]-4:O[3]-2:	C[3]-4:	C[3](C[3,5]C[5]2O[3])(C[5]C[5]2O)(O[3]C[3,5])(H)	C[3,5](C[3]C[5]O[3]H)(C[5]C[5,5]CH)(C[5]C[5,5]HH)(O[3]C[3])	H(C[3]C[3,5]C[5]O[3])	C[3](C[3,5]C[5]2O[3])(C[5]C[5]2O)(O[3]C[3,5])(H){1|O<1>,1|O<2>,4|H<1>,5|C<4>}	C[3,5](C[3]C[5]O[3]H)(C[5]C[5,5]CH)(C[5]C[5,5]HH)(O[3]C[3]){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3,5]C[5]O[3])	116.5160	0.000	1	116.5160	0.000	1	116.5160	0.000	1	115.1355	5.493	6	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:3:4:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[5]-3:C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,5|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>}	H(C[3]C[3,5]C[6a]C[3])	108.9965	2.371	2	108.9965	5.621	2	108.9965	5.621	2	108.9965	5.621	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	N[5,5]-3:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](N[5,5]C[5,5]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|O<1>}	C[3,5](N[5,5]C[5,5]C[5])(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	H(C[3]C[3,5]2C)	117.9920	0.000	1	117.9920	0.000	1	117.9920	0.000	1	117.9920	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]S[5])(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]S[5])(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,2|O<1>,5|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>}	H(C[3]C[3,5]2C[6a])	112.8170	0.000	1	112.8170	0.000	1	112.8170	0.000	1	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3,5]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(C[6a]C[6a]2)(H){1|Br<1>,2|N<3>,2|O<1>,3|H<1>,5|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>}	H(C[3]C[3,5]2C[6a])	112.7410	0.000	1	112.7410	0.000	1	112.7410	0.000	1	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3,6]-4:C-3:H-1:	C[5,6a]-3:C[3,6]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H)	C[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)	H(C[3]C[3,5]C[3,6]C)	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[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>}	H(C[3]C[3,5]C[3,6]C)	113.4460	0.000	1	113.4460	0.000	1	113.4460	0.000	1	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H)	C[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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	112.8575	0.490	2	112.8575	0.240	2	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H)	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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	115.8350	0.000	1	115.8350	0.000	1	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	115.0805	0.698	2	115.0805	0.487	2	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	115.1100	0.000	1	115.1100	0.000	1	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H)	C[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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	112.4930	0.000	1	112.4930	0.000	1	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H)	C[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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H){1|N<3>,1|O<1>,4|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	115.6580	0.000	2	115.6580	0.000	2	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	114.4410	0.339	2	114.9717	0.902	3	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	116.0330	0.000	1	114.9717	0.902	3	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H)	C[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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	115.8190	0.000	1	115.5985	0.097	2	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H)	C[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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	115.3780	0.000	1	115.5985	0.097	2	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H)	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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	114.8153	0.093	3	114.8153	0.009	3	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H)	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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	115.3970	0.000	1	115.6717	0.057	3	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H)	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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	115.8090	0.008	2	115.6717	0.057	3	114.9102	1.149	20	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,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]Br2)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	112.3650	0.000	1	112.3650	0.000	1	113.2703	0.933	15	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,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>}	H(C[3]C[3,5]C[6a]C[3])	112.5057	0.232	3	112.9810	0.545	9	113.2703	0.933	15	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,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>,1|S<4>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	114.1890	0.000	1	112.9810	0.545	9	113.2703	0.933	15	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,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>}	H(C[3]C[3,5]C[6a]C[3])	112.7593	0.836	3	112.9810	0.545	9	113.2703	0.933	15	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,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>}	H(C[3]C[3,5]C[6a]C[3])	113.4225	0.429	2	112.9810	0.545	9	113.2703	0.933	15	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,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]HH)(C[5]N[5]N){1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	113.5980	0.000	1	113.5980	0.000	1	113.2703	0.933	15	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,1|N<3>,1|O<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]HH)(C[5]N[5]O){1|H<1>,5|C<3>}	H(C[3]C[3,5]C[6a]C[3])	114.1780	0.000	1	114.0657	1.495	4	113.2703	0.933	15	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,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]HH)(C[5]N[5]O){1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	114.0283	1.495	3	114.0657	1.495	4	113.2703	0.933	15	114.1122	1.683	38	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:3:3:4:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[5]-3:N[5]-3:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|O<1>,1|S<4>,4|C<3>}	C[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>}	H(C[3]C[3,5]C[3]C)	115.1140	0.000	1	115.1140	0.000	1	115.1140	0.000	1	114.1164	2.250	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:3:3:4:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){2|H<1>,2|O<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>}	H(C[3]C[3,5]C[6a]C[3])	111.4620	0.000	1	111.4620	0.000	1	112.8203	1.385	3	114.1164	2.250	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:3:3:4:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CN)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CN)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CN)(C[6a]C[6a]2)(H){2|H<1>,2|O<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]CN){4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	113.5290	0.000	1	113.5290	0.000	1	112.8203	1.385	3	114.1164	2.250	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:3:3:4:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H){2|H<1>,2|O<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]HN){4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	113.4700	0.000	1	113.4700	0.000	1	112.8203	1.385	3	114.1164	2.250	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:3:3:4:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[5]-3:N[5]-3:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|O<1>,1|S<4>,2|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>}	H(C[3]C[3,5]C[6a]C[3])	114.2410	0.000	1	114.2410	0.000	1	114.2410	0.000	1	114.1164	2.250	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:3:3:4:	4:	C[3]-4:C[3,5]-4:C-3:H-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH)	H(C[3]C[3,5]C[3]C)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H){2|O<1>,4|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]CH){4|C<3>}	H(C[3]C[3,5]C[3]C)	114.8460	0.000	1	114.8460	0.000	1	114.8460	0.000	1	114.1164	2.250	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:3:3:4:	4:	C[3]-4:C[3,5]-4:N-3:H-1:	C[3]-4:C[5]-3:C[5]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H)	C[3,5](C[3]C[6a]C[3]H)(C[5]C[5,6a]O)2(C[3]C[3]HN)	H(C[3]C[3,5]C[3]N)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H){2|O<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]HN){4|C<3>}	H(C[3]C[3,5]C[3]N)	116.1530	0.000	1	116.1530	0.000	1	116.1530	0.000	1	114.1164	2.250	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:3:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,6a]C[5,6a]C[6a])(C[3]C[3,5]CH)(H){3|H<1>,4|C<3>}	H(C[3]C[3,5]2C)	116.4350	0.000	1	116.4350	0.000	1	116.4350	0.000	1	116.4350	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:3:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,6a]-3:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]C[5])2(CC[6a]O)(H)	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)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[5,6a]C[3,5]C[5])2(CC[6a]O)(H){2|N<3>,2|O<1>,4|C<3>}	C[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>}	H(C[3]C[3,5]2C)	113.4270	0.042	2	113.4270	0.002	2	113.4270	0.002	2	113.4270	0.002	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H){2|C<3>,2|H<1>}	H(C[3]C[3,5]2C)	117.0510	0.000	1	116.0420	2.036	2	116.0420	2.036	2	116.0420	2.036	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:2:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:O[5]-2:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<4>,1|O<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(O[5]C[5])(H){1|C<4>,1|H<1>,1|O<1>}	H(C[3]C[3,5]2C)	115.0330	0.000	1	116.0420	2.036	2	116.0420	2.036	2	116.0420	2.036	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H){1|C<3>,1|H<1>,1|O<1>}	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>}	H(C[3]C[3,5]2C)	116.3050	0.000	1	116.3050	0.000	1	117.8775	6.630	6	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|H<1>,2|C<3>}	C[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[3]C[3,5]2C)	122.1350	0.000	1	122.1350	0.000	1	117.8775	6.630	6	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	C[3,5](C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|C<4>,1|O<1>,1|S<4>}	C[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>}	H(C[3]C[3,5]2C)	118.0950	0.000	1	118.0950	0.000	1	117.8775	6.630	6	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	C[3,5](C[3,5]C[3]O[5]H)(C[3]C[3,5]CH)(C[5]C[5]O)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<4>,1|O<1>}	C[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>}	H(C[3]C[3,5]2C)	118.3220	0.000	1	118.3220	0.000	1	117.8775	6.630	6	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	C[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>}	H(C[3]C[3,5]2C)	114.3730	0.000	1	114.3730	0.000	1	117.8775	6.630	6	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]N[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5,5]O)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|O<1>}	C[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>}	H(C[3]C[3,5]2C)	118.0350	0.000	1	118.0350	0.000	1	117.8775	6.630	6	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|H<1>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]C)(H){2|H<1>}	H(C[3]C[3,5]2C)	120.0180	0.000	1	120.0180	0.000	1	117.9417	3.043	4	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]S)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|C<4>,1|O<1>,1|S<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(N[5]C[5]S)(H){1|C<4>,1|H<1>,1|O<1>}	H(C[3]C[3,5]2C)	118.0650	0.000	1	118.0650	0.000	1	117.9417	3.043	4	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(N[5]C[3,5]C)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(N[5]C[3,5]C)(H){1|C<4>,2|H<1>}	H(C[3]C[3,5]2C)	116.8420	1.544	2	116.8420	2.385	2	117.9417	3.043	4	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<1>,2|C<3>,2|C<4>,3|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>}	H(C[3]C[3,5]2C[6a])	115.1520	0.000	1	115.1520	0.000	1	114.3135	1.406	2	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,4|C<3>,4|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>}	H(C[3]C[3,5]2C[6a])	113.4750	0.000	1	113.4750	0.000	1	114.3135	1.406	2	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,2|C<4>,3|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>}	H(C[3]C[3,5]2C[6a])	114.3705	0.090	2	114.3705	0.008	2	114.8508	0.202	8	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|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>}	H(C[3]C[3,5]2C[6a])	115.6980	0.000	1	115.4330	0.140	2	114.8508	0.202	8	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|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>}	H(C[3]C[3,5]2C[6a])	115.1680	0.000	1	115.4330	0.140	2	114.8508	0.202	8	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|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>}	H(C[3]C[3,5]2C[6a])	114.7998	0.197	4	114.7998	0.039	4	114.8508	0.202	8	116.3233	5.026	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:2:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CN)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C[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>}	H(C[3]C[3,5]2C)	114.7180	0.000	1	114.7180	0.000	1	114.7180	0.000	1	114.0037	1.032	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:2:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:S[5]-2:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]S[5])(C[6a]C[6a]2)(H)	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])	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]S[5])(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,2|O<1>,5|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>}	H(C[3]C[3,5]2C[6a])	112.8410	0.000	1	112.8410	0.000	1	112.8410	0.000	1	114.0037	1.032	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:2:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-3:N[5]-2:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5])	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5]){1|C<4>,3|C<3>}	H(C[3]C[3,5]C[6a]C[3])	114.4520	0.000	1	114.4520	0.000	1	114.4520	0.000	1	114.0037	1.032	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[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>}	H(C[3]C[3,5]2C)	115.1260	0.000	1	115.1260	0.000	1	114.4505	0.913	2	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|O<1>,1|O<2>,2|H<1>}	C[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>}	H(C[3]C[3,5]2C)	113.7750	0.000	1	113.7750	0.000	1	114.4505	0.913	2	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:N[5]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H)	C[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)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[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>}	H(C[3]C[3,5]2C)	115.9580	0.000	2	115.9580	0.000	2	115.9580	0.000	2	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[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)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[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>}	H(C[3]C[3,5]2C)	109.7150	0.000	1	109.7150	0.000	1	109.7150	0.000	1	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,9|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>}	H(C[3]C[3,5]2C[6a])	112.4530	0.933	2	112.4530	0.871	2	112.4530	0.871	2	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<2>,3|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]C[6a]N[5])(COO){2|H<1>,4|C<3>}	H(C[3]C[3,5]2C[6a])	113.8905	0.036	2	113.8905	0.001	2	113.1160	2.900	5	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,3|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>}	H(C[3]C[3,5]2C[6a])	112.5997	2.191	3	112.5997	4.799	3	113.1160	2.900	5	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]2)2(C[6a]C[6a]2)(H)	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	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]2)2(C[6a]C[6a]2)(H){2|H<1>,4|O<1>,6|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>}	H(C[3]C[3,5]2C[6a])	112.2665	0.009	2	112.2665	0.000	2	112.2665	0.000	2	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-3:N-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|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>}	H(C[3]C[3,5]2C[6a])	114.9595	0.581	2	114.9595	0.337	2	114.9595	0.337	2	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(C[6a]C[6a]2)(H){1|N<3>,2|H<1>,2|O<1>,4|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>}	H(C[3]C[3,5]2C[6a])	113.4090	0.495	2	113.4090	0.245	2	113.4090	0.245	2	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H)	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H){1|C<4>,1|O<1>,2|N<3>}	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O){1|C<3>,1|H<1>}	H(C[3]C[3,5]C[3]C)	115.3160	0.000	1	115.3160	0.000	1	115.3160	0.000	1	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|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>}	H(C[3]C[3,5]C[6a]C[3])	113.2170	0.000	1	113.2170	0.000	1	113.2170	0.000	1	113.5410	2.936	20	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]H)(CCHH)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H){1|C<3>,1|H<1>,1|O<1>}	C[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[3]C[3,5]2C)	116.2850	0.000	1	116.2850	0.000	1	116.2850	0.000	1	113.8911	2.795	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]N[5]HH)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H){1|N<3>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]N[5]HH){1|S<4>,2|C<3>,4|H<1>}	H(C[3]C[3,5]2C)	116.1400	0.000	1	116.1400	0.000	1	116.1400	0.000	1	113.8911	2.795	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)(C[6a]C[6a]2)(H){1|N<3>,2|H<1>,2|O<1>,4|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>}	H(C[3]C[3,5]2C[6a])	113.3735	0.490	2	113.3735	0.240	2	113.3735	0.240	2	113.8911	2.795	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)(C[5]N[5]HH)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<4>,4|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[6a]C[6a]2)(C[5]N[5]HH){1|C<4>,3|H<1>,8|C<3>}	H(C[3]C[3,5]2C[6a])	112.1980	0.000	1	112.1980	0.000	1	112.1980	0.000	1	113.8911	2.795	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[6a]-3:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[6a]C[6a]2)(C[5]N[5]HH)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,4|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[6a]C[6a]2)(C[5]N[5]HH){1|O<1>,2|H<1>,5|C<3>}	H(C[3]C[3,5]2C[6a])	113.4390	0.000	1	113.4390	0.000	1	113.4390	0.000	1	113.8911	2.795	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[5]-4:C[5]-3:C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|O<1>,4|C<3>,4|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>}	H(C[3]C[3,5]C[6a]C[3])	112.4290	0.000	1	112.4290	0.000	1	112.4290	0.000	1	113.8911	2.795	7	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3,5]C[3]N[5]H)(C[3]C[3,5]CH)(H){2|C<3>,2|H<1>}	H(C[3]C[3,5]2C)	118.1620	0.190	2	118.1620	0.036	2	118.1620	0.036	2	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	H(C[3]C[3,5]2C)	114.1820	0.000	1	114.1820	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<1>}	H(C[3]C[3,5]2C)	114.7010	0.000	1	114.7010	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){4|H<1>}	H(C[3]C[3,5]2C)	111.6970	0.000	1	111.6970	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|C<4>,1|H<1>}	H(C[3]C[3,5]2C)	115.1080	0.000	1	115.1080	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|O<1>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<1>}	H(C[3]C[3,5]2C)	113.7620	0.000	1	113.7620	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H)	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]O)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|O<2>,2|H<1>}	H(C[3]C[3,5]2C)	115.2890	0.000	1	115.2890	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CC)(H){1|C<4>,1|H<1>}	H(C[3]C[3,5]2C)	114.4010	0.000	1	114.4010	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]CC)(H){1|C<3>,1|H<1>}	H(C[3]C[3,5]2C)	118.1990	0.000	1	118.1990	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]CN)(H){1|F<1>,3|H<1>}	H(C[3]C[3,5]2C)	118.3930	0.000	1	118.3930	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]FH)(H){1|C<3>,1|N<4>,2|H<1>}	H(C[3]C[3,5]2C)	118.3600	0.000	1	118.3600	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H)	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(C[3]C[3,5]2C)	115.9260	0.000	2	115.9260	0.000	2	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[3]C[3,5]2C)	112.2990	0.000	1	111.9630	0.226	2	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|H<1>,1|O<1>,3|C<3>}	H(C[3]C[3,5]2C)	111.6270	0.000	1	111.9630	0.226	2	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H){1|N<3>,2|C<3>,4|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|H<1>}	H(C[3]C[3,5]2C)	116.1380	0.000	1	116.1380	0.000	1	115.0672	4.879	15	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	C[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C[3,5](C[3,5]C[3]O[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(H){1|H<1>,3|C<3>}	H(C[3]C[3,5]2C)	117.0110	0.000	1	117.0110	0.000	1	117.6060	0.708	2	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]O[5]H)(C[3]C[3,5]CH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]O[5]H)(C[3]C[3,5]CH)(H){1|C<4>,3|C<3>}	H(C[3]C[3,5]2C)	118.2010	0.000	1	118.2010	0.000	1	117.6060	0.708	2	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|S<4>,3|H<1>}	H(C[3]C[3,5]2C[6a])	113.7790	0.363	2	113.7790	0.132	2	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]2C[5])(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,5]2C[6a])	114.5632	0.614	4	114.5632	0.377	4	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,6|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]HH)(H){2|H<1>,4|C<3>}	H(C[3]C[3,5]2C[6a])	114.1730	0.000	1	114.1730	0.000	1	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]C[6a]O[5]H)(H){1|O<1>,4|C<3>}	H(C[3]C[3,5]2C[6a])	115.6137	0.508	3	115.6137	0.258	3	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<2>,3|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H){3|C<3>}	H(C[3]C[3,5]2C[6a])	113.8760	0.041	2	114.2407	0.400	3	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,6|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]C)(C[5]N[5]HH)(H){1|S<4>,2|C<3>,2|H<1>}	H(C[3]C[3,5]2C[6a])	114.9700	0.000	1	114.2407	0.400	3	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]N)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]N)(C[5]O[5]HH)(H){1|O<1>,2|C<3>}	H(C[3]C[3,5]2C[6a])	114.9320	0.549	2	114.9320	0.301	2	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|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]HH)(H){1|C<4>,1|O<1>,2|C<3>}	H(C[3]C[3,5]2C[6a])	115.6910	0.000	1	115.1748	0.129	4	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|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]HH)(H){1|O<1>,1|O<2>,2|C<3>}	H(C[3]C[3,5]2C[6a])	115.1460	0.000	1	115.1748	0.129	4	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|N<3>,2|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]N[5]HH)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,5]2C[6a])	114.9310	0.010	2	115.1748	0.129	4	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]HH)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|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]HH)(H){1|O<1>,2|C<3>}	H(C[3]C[3,5]2C[6a])	114.8067	0.206	4	114.8067	0.042	4	114.7538	0.435	23	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,6]-4:C[3]-4:C[3,5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(H){1|C<1>,2|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,5]2C[6a])	115.1970	0.000	1	115.1970	0.000	1	115.1970	0.000	1	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:N-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H)	H(C[3]C[3,5]2N)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H){1|C<3>,1|S<2>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HN)(C[5]S[5]HH)(H){1|C<3>,1|H<1>}	H(C[3]C[3,5]2N)	116.2560	0.000	1	116.2560	0.000	1	116.2560	0.000	1	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:N[3,5]-4:C[5]-3:H-1:	C[3]-4:N[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]C)(C[5]N[5]2)(H)	C[3,5](C[3]N[3,5]C[5]H)(N[3,5]C[3]C[5]C)(C[5]C[5]CC)(H)	H(C[3]C[3,5]N[3,5]C[5])	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]C)(C[5]N[5]2)(H){2|C<3>,7|C<4>}	C[3,5](C[3]N[3,5]C[5]H)(N[3,5]C[3]C[5]C)(C[5]C[5]CC)(H){2|C<4>,2|H<1>,2|N<3>}	H(C[3]C[3,5]N[3,5]C[5])	113.2480	0.000	1	113.2480	0.000	1	114.6980	1.822	3	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:N[3,5]-4:C[5]-3:H-1:	C[3]-4:N[3,5]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]H)(C[5]N[5]2)(H)	C[3,5](C[3]N[3,5]C[5]H)(N[3,5]C[3]C[5]H)(C[5]C[5]CC)(H)	H(C[3]C[3,5]N[3,5]C[5])	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5]H)(C[5]N[5]2)(H){2|C<3>,7|C<4>}	C[3,5](C[3]N[3,5]C[5]H)(N[3,5]C[3]C[5]H)(C[5]C[5]CC)(H){2|C<4>,2|H<1>,2|N<3>}	H(C[3]C[3,5]N[3,5]C[5])	115.4230	0.700	2	115.4230	0.490	2	114.6980	1.822	3	115.1580	2.566	47	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:2:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:O-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(OC)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(OC){1|O<2>,2|C<3>,3|H<1>}	H(C[3]C[3,5]2C)	115.3110	0.000	1	115.3110	0.000	1	115.3110	0.000	1	115.3110	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	H(C[3]C[3,5]2C)	114.1430	0.000	1	114.1430	0.000	1	113.5940	0.603	2	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H){1|C<4>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	H(C[3]C[3,5]2C)	113.0450	0.000	1	113.0450	0.000	1	113.5940	0.603	2	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H)	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[3,5](C[3,5]C[5,5]C[3]C)(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2){2|C<4>,2|O<1>,3|H<1>,4|C<3>}	H(C[3]C[3,5]2C)	113.7130	0.000	1	113.7130	0.000	1	114.5045	1.089	4	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]C[5,6a]2N[5,5])(C[3]C[3,5]CH)(C[6a]C[6a]2)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]C[5,6a]2N[5,5])(C[3]C[3,5]CH)(C[6a]C[6a]2){1|N<2>,2|C<4>,3|H<1>,7|C<3>}	H(C[3]C[3,5]2C)	115.3880	0.000	1	115.3880	0.000	1	114.5045	1.089	4	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){2|C<4>,4|H<1>,6|C<3>}	H(C[3]C[3,5]2C)	115.4220	0.000	1	115.4220	0.000	1	114.5045	1.089	4	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){2|C<4>,4|H<1>,6|C<3>}	H(C[3]C[3,5]2C)	113.4950	0.000	1	113.4950	0.000	1	114.5045	1.089	4	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]N[5a]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	H(C[3]C[3,5]2C)	112.9580	0.000	1	112.9580	0.000	1	114.7115	6.150	2	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]HH)(C[3]C[3,5]CH)(C[6a]C[6a]2)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]HH)(C[3]C[3,5]CH)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[3]C[3,5]2C)	116.4650	0.000	1	116.4650	0.000	1	114.7115	6.150	2	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H)	C[3,5](C[5,5]C[5,6a]N[5,5]C[5])(C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]CH)(C[6a]C[6a]2)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C[3,5](C[5,5]C[5,6a]N[5,5]C[5])(C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]CH)(C[6a]C[6a]2){1|N<3>,1|O<1>,2|C<4>,3|H<1>,6|C<3>}	H(C[3]C[3,5]2C)	113.5380	0.000	1	113.5380	0.000	1	113.5380	0.000	1	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(C[6a]C[6a]2)(H){1|Br<1>,2|N<3>,2|O<1>,3|H<1>,5|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>}	H(C[3]C[3,5]2C[6a])	112.7590	0.000	1	112.7590	0.000	1	112.7590	0.000	1	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,5]C[5,6a]2N[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,9|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[5,5]C[5,6a]2N[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){10|C<3>,1|N<2>,2|H<1>}	H(C[3]C[3,5]2C[6a])	112.4435	0.961	2	112.4435	0.923	2	112.9647	0.392	6	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,8|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]2)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){2|C<4>,2|O<1>,3|H<1>,8|C<3>}	H(C[3]C[3,5]2C[6a])	113.4100	0.000	1	113.4100	0.000	1	112.9647	0.392	6	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,8|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){2|C<4>,4|H<1>,8|C<3>}	H(C[3]C[3,5]2C[6a])	113.3230	0.147	2	113.1637	0.087	3	112.9647	0.392	6	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|N<3>,2|C<4>,3|H<1>,7|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){3|C<4>,4|H<1>,7|C<3>}	H(C[3]C[3,5]2C[6a])	112.8450	0.000	1	113.1637	0.087	3	112.9647	0.392	6	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	H(C[3]C[3,5]2C[6a])	114.3705	0.076	2	114.3705	0.006	2	114.4935	0.108	4	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|C<4>,2|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[5]HH)(CHO){2|H<1>,4|C<3>}	H(C[3]C[3,5]2C[6a])	114.2580	0.000	1	114.2580	0.000	1	114.4935	0.108	4	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(CCH)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|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]N[5]HH)(CCH){1|S<4>,2|C<3>,2|H<1>}	H(C[3]C[3,5]2C[6a])	114.9750	0.000	1	114.9750	0.000	1	114.4935	0.108	4	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H)	C[3,5](C[5,5]C[5,6a]C[5]N[5])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[6a]C[5])(C[6a]C[6a]2)(H){1|N<4>,4|H<1>,8|C<3>}	C[3,5](C[5,5]C[5,6a]C[5]N[5])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,5|H<1>,8|C<3>}	H(C[3]C[3,5]2C[6a])	112.1910	0.000	1	112.1910	0.000	1	112.7380	0.261	3	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H)	C[3,5](C[5,5]C[5,6a]N[5,5]C[5])(C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,3|H<1>,8|C<3>}	C[3,5](C[5,5]C[5,6a]N[5,5]C[5])(C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,2|C<4>,3|H<1>,8|C<3>}	H(C[3]C[3,5]2C[6a])	113.2040	0.000	1	113.0115	0.074	2	112.7380	0.261	3	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H)	C[3,5](C[5,5]C[5,6a]N[5,5]C[5])(C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(C[6a]C[6a]2)(H){1|N<3>,2|C<4>,3|H<1>,7|C<3>}	C[3,5](C[5,5]C[5,6a]N[5,5]C[5])(C[3,5]C[5,5]C[6a]C[3])(C[3]C[3,5]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<2>,2|C<4>,4|H<1>,8|C<3>}	H(C[3]C[3,5]2C[6a])	112.8190	0.000	1	113.0115	0.074	2	112.7380	0.261	3	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|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>}	H(C[3]C[3,5]C[6a]C[3])	115.0310	0.000	1	115.0310	0.000	1	114.9875	0.132	4	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	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)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|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>}	H(C[3]C[3,5]C[6a]C[3])	114.9730	0.444	3	114.9730	0.197	3	114.9875	0.132	4	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:N[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]O[5]HH)(N[5]C[5]C)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[5]O[5]HH)(N[5]C[5]C){1|O<1>,2|C<3>}	H(C[3]C[3,5]C[6a]C[3])	114.1600	0.000	1	114.1600	0.000	1	114.1600	0.000	1	113.8933	1.227	28	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[5,5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H)	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(CH3)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[3,5](C[3,5]C[5,5]C[6a]C[3])(C[5,5]N[5,5]C[5]H)(C[3]C[3,5]CH)(CH3){2|C<4>,2|H<1>,4|C<3>}	H(C[3]C[3,5]2C)	113.7110	0.000	1	113.7110	0.000	1	113.7110	0.000	1	114.5949	0.861	9	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	H(C[3]C[3,5]2C[6a])	113.5310	0.000	1	113.5310	0.000	1	114.3280	0.450	6	114.5949	0.861	9	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){2|C<3>,3|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	H(C[3]C[3,5]2C[6a])	113.9960	0.000	1	113.9960	0.000	1	114.3280	0.450	6	114.5949	0.861	9	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	H(C[3]C[3,5]2C[6a])	114.7855	1.001	2	114.6103	0.395	4	114.3280	0.450	6	114.5949	0.861	9	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,3|C<3>,5|H<1>}	H(C[3]C[3,5]2C[6a])	114.2600	0.000	1	114.6103	0.395	4	114.3280	0.450	6	114.5949	0.861	9	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	H(C[3]C[3,5]2C[6a])	C[3](C[3,5]C[3,5]C[3]C[5])(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,7|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,4|C<3>,4|H<1>}	H(C[3]C[3,5]2C[6a])	114.6100	0.000	1	114.6103	0.395	4	114.3280	0.450	6	114.5949	0.861	9	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:N-3:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO)	H(C[3]C[3,5]2N)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(NOO)(H){1|C<3>,1|S<2>,3|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[5a]S[5]H)(C[3]C[3,5]HN)(CHHO){1|C<3>,1|O<2>,2|H<1>}	H(C[3]C[3,5]2N)	116.2500	0.000	1	116.2500	0.000	1	116.2500	0.000	1	114.5949	0.861	9	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:3:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[3]-4:C[5]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H)	C[3,5](C[3]C[3]C[6]H)(C[3]C[3]HH)(C[5]C[5]HH)2	H(C[3]C[3,5]C[3]C[6])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H){1|C<3>,1|S<4>,4|C<4>,4|H<1>}	C[3,5](C[3]C[3]C[6]H)(C[3]C[3]HH)(C[5]C[5]HH)2{2|C<3>,4|H<1>}	H(C[3]C[3,5]C[3]C[6])	115.4250	0.000	1	115.4250	0.000	1	115.4250	0.000	1	114.5949	0.861	9	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	3:3:4:4:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H){4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH){2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]C)	112.3610	0.000	1	112.3610	0.000	1	113.3815	2.083	2	113.3815	2.083	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	3:3:4:4:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[5,6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H){4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])2(C[3]C[3]CH)(C[3]C[3]HH){2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]C)	114.4020	0.000	1	114.4020	0.000	1	113.3815	2.083	2	113.3815	2.083	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	3:4:4:1:	4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]SiH)(H)	H(C[3]C[3,5]2Si)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H){1|O<2>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]C)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<2>,3|C<3>}	H(C[3]C[3,5]2Si)	111.6880	0.000	1	111.6880	0.000	1	112.4483	0.706	3	112.4483	0.706	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	3:4:4:1:	4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	H(C[3]C[3,5]2Si)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<1>,2|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<1>,2|C<3>}	H(C[3]C[3,5]2Si)	113.3500	0.000	1	112.8285	0.544	2	112.4483	0.706	3	112.4483	0.706	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	3:4:4:1:	4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[5,6a]-3:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H)	H(C[3]C[3,5]2Si)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<2>,3|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]SiH)(H){1|H<1>,1|O<2>,3|C<3>}	H(C[3]C[3,5]2Si)	112.3070	0.000	1	112.8285	0.544	2	112.4483	0.706	3	112.4483	0.706	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(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[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H){1|H<1>,3|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[3]C[3,5]C[3]C)	113.0180	0.000	1	113.0180	0.000	1	113.3458	0.938	6	113.3458	0.938	6	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H){1|N<3>,1|O<1>,2|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>}	H(C[3]C[3,5]C[3]C)	112.8910	0.000	1	112.8910	0.000	1	113.3458	0.938	6	113.3458	0.938	6	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H)	C[3,5](C[5,6a]C[5,6a]C[6a])(C[3]C[3]CH)2(C[5]N[5]O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H){1|N<3>,1|O<1>,2|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>}	H(C[3]C[3,5]C[3]C)	113.4835	2.044	2	113.4835	4.179	2	113.3458	0.938	6	113.3458	0.938	6	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H)	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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<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>,1|S<4>,4|C<3>}	H(C[3]C[3,5]C[3]C)	113.4770	0.000	1	113.5995	0.030	2	113.3458	0.938	6	113.3458	0.938	6	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	3:4:4:3:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[5,6a]-3:C[3]-4:C[3]-4:C[5]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H)	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)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<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>}	H(C[3]C[3,5]C[3]C)	113.7220	0.000	1	113.5995	0.030	2	113.3458	0.938	6	113.3458	0.938	6	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(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[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	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[3]C[3,5]2C)	114.3930	0.024	2	114.3930	0.001	2	114.3930	0.001	2	114.4260	0.004	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	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)	H(C[3]C[3,5]2Si)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<1>,2|C<3>}	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>}	H(C[3]C[3,5]2Si)	114.4920	0.000	1	114.4920	0.000	1	114.4920	0.000	1	114.4260	0.004	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:3:2:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:O[5]-2:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(O[5]N[5])	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H){1|H<1>,1|N<3>,5|C<3>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(O[5]N[5]){1|C<4>,3|H<1>,5|C<3>}	H(C[3]C[3,5]2C)	114.1240	0.000	1	114.1240	0.000	1	114.1240	0.000	1	113.8190	0.186	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:3:2:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-3:N[5]-2:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H)	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5])	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H){1|N<3>,1|O<1>,3|C<3>}	C[3,5](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[5]N[5]O)(N[5]C[5]){1|C<4>,3|C<3>}	H(C[3]C[3,5]C[3]C)	113.5140	0.000	1	113.5140	0.000	1	113.5140	0.000	1	113.8190	0.186	2	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	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)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H){1|O<1>,1|O<2>,2|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>}	H(C[3]C[3,5]2C)	113.4180	0.000	1	113.4180	0.000	1	113.7045	0.164	2	113.9967	0.338	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H){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)(COO){3|H<1>}	H(C[3]C[3,5]2C)	113.9910	0.000	1	113.9910	0.000	1	113.7045	0.164	2	113.9967	0.338	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-3:C[5]-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H)	C[3,5](C[3]C[3]CH)2(C[5]N[5]C)(C[5]N[5]O)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H){1|C<4>,1|O<1>,2|N<3>}	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>}	H(C[3]C[3,5]C[3]C)	114.5810	0.000	1	114.5810	0.000	1	114.5810	0.000	1	113.9967	0.338	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:3:4:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)(C[5]O[5]HH)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H){2|C<3>,2|O<2>,3|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]O[5]HH){1|O<2>,2|C<3>,3|H<1>}	H(C[3]C[3,5]2C)	112.1280	0.000	1	112.1280	0.000	1	112.1280	0.000	1	112.1280	0.000	1	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H)	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H){2|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3,5]C[6a]C[3])(C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(H){4|C<3>,5|H<1>}	H(C[3]C[3,5]2C)	115.1530	0.000	1	115.1530	0.000	1	115.1530	0.000	1	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3]C[3,5]2C)	116.7990	0.000	1	116.7990	0.000	1	114.7831	2.208	13	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H){1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]N[5]HH)(H){1|S<4>,2|H<1>}	H(C[3]C[3,5]2C)	115.7050	0.000	1	115.7050	0.000	1	114.7831	2.208	13	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H){1|O<1>,1|O<2>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]O[5]HH)(H){1|O<1>}	H(C[3]C[3,5]2C)	113.4400	0.000	1	113.4400	0.000	1	114.7831	2.208	13	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CHOO)(H){2|C<3>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(C[5]C[5]HH)(H){1|C<3>,1|H<1>}	H(C[3]C[3,5]2C)	114.3430	0.000	1	114.3430	0.000	1	114.7831	2.208	13	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(CH3)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]H)2(CH3)(H){1|C<4>,2|H<1>,2|O<2>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,5]2C)	114.9686	1.328	8	114.9686	1.763	8	114.7831	2.208	13	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H)	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CH3)(H){2|C<3>,2|O<2>,3|H<1>}	C[3,5](C[3,5]C[6a]C[3]C[5])(C[3]C[3,5]CH)(C[5]O[5]HO)(H){2|C<3>,2|H<1>}	H(C[3]C[3,5]2C)	112.1440	0.000	1	112.1440	0.000	1	114.7831	2.208	13	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[5,5]-4:C[3,5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H)	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H)(CHHN)(H){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[5,5]C[5,6a]C[5]2)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	H(C[3]C[3,5]2C)	116.8390	0.000	1	116.8390	0.000	1	116.8390	0.000	1	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	H(C[3]C[3,5]2C[5])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,2|C<3>,3|O<2>}	H(C[3]C[3,5]2C[5])	111.6655	0.684	2	111.7525	0.303	4	111.7525	0.303	4	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H)	H(C[3]C[3,5]2C[5])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	H(C[3]C[3,5]2C[5])	111.8395	0.641	2	111.7525	0.303	4	111.7525	0.303	4	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(H)	H(C[3]C[3,5]2Si)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]H)(SiC3)(H){1|O<2>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(H){4|C<3>}	H(C[3]C[3,5]2Si)	111.8780	0.000	1	111.8780	0.000	1	111.8780	0.000	1	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:1:	4:	P[3,5]-4:C[3,5]-4:C-4:H-1:	P[3,5]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](P[3,5]C[5,6a]C[3,5]Au)(C[3,5]P[3,5]C[5]H)(CC3)(H)	C[3,5](P[3,5]C[5,6a]C[3]Au)(C[5]C[5,6a]CC)(C[3]P[3,5]CH)(H)	H(C[3]C[3,5]P[3,5]C)	C[3](P[3,5]C[5,6a]C[3,5]Au)(C[3,5]P[3,5]C[5]H)(CC3)(H){2|C<3>,2|C<4>}	C[3,5](P[3,5]C[5,6a]C[3]Au)(C[5]C[5,6a]CC)(C[3]P[3,5]CH)(H){2|C<3>}	H(C[3]C[3,5]P[3,5]C)	112.1790	0.000	1	112.1790	0.000	1	112.1790	0.000	1	114.0590	3.636	21	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CH3)(H){1|N<3>,4|H<1>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	H(C[3]C[3,5]2C)	115.6960	0.000	1	115.6960	0.000	1	115.6960	0.000	1	115.0180	0.640	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H)	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]2H)(CCHH)(H){2|C<4>,2|H<1>,3|C<3>}	C[3,5](C[3,5]C[3,5]C[3]H)(C[3]C[3,5]CH)(C[5]C[3,5]HH)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	H(C[3]C[3,5]2C)	115.2220	0.000	1	115.2220	0.000	1	115.2220	0.000	1	115.0180	0.640	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:3:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H)	C[3,5](C[3,5]C[6a]C[3]O[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[6a]O[5])(CH3)(H){1|H<1>,1|N<3>,5|C<3>}	C[3,5](C[3,5]C[6a]C[3]O[5])(C[5]C[6a]N[5]H)(C[3]C[3,5]CH)(C[6a]C[6a]2){1|C<4>,2|H<1>,6|C<3>}	H(C[3]C[3,5]2C)	114.1360	0.000	1	114.1360	0.000	1	114.1360	0.000	1	115.0180	0.640	3	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5,6]-4:C[3,5,6]-4:C[3,5]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH)	H(C[3]C[3,5,6]2C[3,5])	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(C[3,5]C[3,5]C[3]C[5])(H){1|C<3>,5|C<4>,6|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5,6]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	H(C[3]C[3,5,6]2C[3,5])	115.5550	0.000	1	115.5550	0.000	1	115.5550	0.000	1	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[3]-4:N[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(N[5]C[5]CH)(CH3)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]CH)(N[5]C[5]CH)(CH3){1|C<3>,3|H<1>}	H(C[3]C[3,5]2C)	110.0680	0.000	1	110.0680	0.000	1	110.0680	0.000	1	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H)	C[3,5](C[3,5]C[3]N[5]C)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(CH3)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]N[5]C)(CH3)(H){1|C<3>,2|C<4>,2|H<1>}	C[3,5](C[3,5]C[3]N[5]C)(C[5]C[6a]C[5]H)(C[3]C[3,5]CH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,5]2C)	110.0570	0.000	1	110.0570	0.000	1	110.0570	0.000	1	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C-4:H-1:	C[5,6]-4:C[3,5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H)	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH)	H(C[3]C[3,5]2C)	C[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,5](C[5,6]C[5,6]C[6]H)(C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(CCHH){1|C<3>,1|O<2>,3|H<1>}	H(C[3]C[3,5]2C)	114.3025	0.018	2	114.3025	0.000	2	114.3025	0.000	2	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3)	H(C[3]C[3,5]2C[5])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	H(C[3]C[3,5]2C[5])	111.8285	0.671	2	111.8285	0.450	2	111.7395	0.305	4	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:C[5]-4:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3)	H(C[3]C[3,5]2C[5])	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[5]C[5]O[5]O)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,4|C<4>}	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C[5]H)(C[5]C[5]CO)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	H(C[3]C[3,5]2C[5])	111.6505	0.658	2	111.6505	0.433	2	111.7395	0.305	4	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3,5]-4:Si-4:H-1:	C[3,5]-4:C[5]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H)	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(CH3)	H(C[3]C[3,5]2Si)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(SiC3)(H){1|O<2>,3|C<3>}	C[3,5](C[3,5]C[5,6a]C[3]H)(C[5]C[5,6a]C[6a]O)(C[3]C[3,5]SiH)(CH3){4|C<3>}	H(C[3]C[3,5]2Si)	113.5360	0.000	1	113.5360	0.000	1	113.5360	0.000	1	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH)	H(C[3]C[3,5]C[3]2)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H){1|C<3>,2|C<4>,4|H<1>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]C[5]HH){2|C<3>,2|C<4>,2|S<4>,4|H<1>}	H(C[3]C[3,5]C[3]2)	113.6870	0.000	1	113.6870	0.000	1	113.7682	0.339	5	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	H(C[3]C[3,5]C[3]2)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|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[3]C[3]2H)(C[5]N[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	H(C[3]C[3,5]C[3]2)	113.4960	0.700	2	113.4960	0.490	2	113.7682	0.339	5	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	H(C[3]C[3,5]C[3]2)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|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[3]C[3]2H)(C[5]N[5]HH){1|S<4>,3|C<3>,5|H<1>}	H(C[3]C[3,5]C[3]2)	114.5880	0.000	1	114.5880	0.000	1	113.7682	0.339	5	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,5]	H	4:4:4:1:	4:4:4:4:	4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3,5]-4:C[3]-4:C[5]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH)	H(C[3]C[3,5]C[3]2)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[3]C[3]2H)(C[5]N[5]HH){1|S<4>,4|C<3>,4|H<1>}	H(C[3]C[3,5]C[3]2)	113.5740	0.000	1	113.5740	0.000	1	113.7682	0.339	5	112.9080	2.780	15	116.6790	4.553	954	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:2:1:1:	3:4:4:2:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[6,6]-3:C[3x6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	C[3,6,6](C[6,6]C[5,4x6]O)(C[3x6]C[6,6]2H)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6,6]O[3]H)	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,6,6](C[6,6]C[5,4x6]O)(C[3x6]C[6,6]2H)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,6,6]O[3]H)	117.8600	0.051	3	117.8600	0.003	3	117.8600	0.003	3	117.8600	0.003	3	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:2:1:1:	4:3:4:2:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	C[3,6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6,6]O[3]H)	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,2|H<1>,3|C<4>}	H(C[3]C[3,6,6]O[3]H)	117.8604	0.062	5	117.8604	0.004	5	117.8588	0.004	17	117.8588	0.004	17	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:2:1:1:	4:3:4:2:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	C[3,6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]O)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6,6]O[3]H)	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]O)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,6,6]O[3]H)	117.8203	0.062	6	117.8203	0.004	6	117.8588	0.004	17	117.8588	0.004	17	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:2:1:1:	4:3:4:2:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	C[3,6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6,6]O[3]H)	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[3,6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3,6,6]O[3]H)	117.8615	0.018	2	117.9060	0.003	4	117.8588	0.004	17	117.8588	0.004	17	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:2:1:1:	4:3:4:2:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	C[3,6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6,6]O[3]H)	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2{1|N<3>,1|O<1>,3|C<4>}	C[3,6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	H(C[3]C[3,6,6]O[3]H)	117.9505	0.032	2	117.9060	0.003	4	117.8588	0.004	17	117.8588	0.004	17	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:2:1:1:	4:3:4:2:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3x6]-4:C[6,6]-3:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	C[3,6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6,6]O[3]H)	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]O)(C[3]O[3]HH)(O[3]C[3]){1|Cl<1>,1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3,6,6]O[3]H)	117.8760	0.041	2	117.8760	0.002	2	117.8588	0.004	17	117.8588	0.004	17	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[6,6]-4:C[3x6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	C[3,6,6](C[6,6]C[5,4x6]OO)(C[3x6]C[6,6]2H)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6,6]O[3]H)	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2{1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[3,6,6](C[6,6]C[5,4x6]OO)(C[3x6]C[6,6]2H)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,6,6]O[3]H)	117.8385	0.019	2	117.8385	0.000	2	117.8385	0.000	2	117.8385	0.000	2	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,6,6]-4:O[3]-2:C-4:H-1:	C[3x6]-4:C[6,6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(CH3)(H)	C[3,6,6](C[3x6]N[6,6]O[6,6]H)(C[6,6]C[3x6]CH)(C[3]O[3]CH)(O[3]C[3])	H(C[3]C[3,6,6]O[3]C)	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(CH3)(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	C[3,6,6](C[3x6]N[6,6]O[6,6]H)(C[6,6]C[3x6]CH)(C[3]O[3]CH)(O[3]C[3]){1|C<3>,3|C<4>}	H(C[3]C[3,6,6]O[3]C)	114.7565	0.192	2	114.7565	0.037	2	114.7565	0.037	2	114.7565	0.037	2	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:3:4:1:	3:4:4:3:	4:	C[3,6,6]-4:N[3,6]-3:C-4:H-1:	N[3,6]-3:C[3]-4:C[6,6]-4:C[6]-3:	C[3]-4:	C[3](C[3,6,6]C[6,6]N[3,6]C[6])(N[3,6]C[3,6,6]Si[6])(CCCH)(H)	C[3,6,6](N[3,6]Si[6]C[3])(C[3]N[3,6]CH)(C[6,6]C[6]2H)(C[6]C[6]H)	H(C[3]C[3,6,6]N[3,6]C)	C[3](C[3,6,6]C[6,6]N[3,6]C[6])(N[3,6]C[3,6,6]Si[6])(CCCH)(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[3,6,6](N[3,6]Si[6]C[3])(C[3]N[3,6]CH)(C[6,6]C[6]2H)(C[6]C[6]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,6,6]N[3,6]C)	114.8510	0.000	1	114.8510	0.000	1	114.8510	0.000	1	114.8510	0.000	1	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:3:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-3:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|O<2>,5|H<1>,6|C<4>}	H(C[3]C[3,6,6]2H)	117.7030	0.033	2	117.7030	0.001	2	117.6628	0.003	4	117.6628	0.003	4	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:3:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-3:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HO)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HO){6|C<4>,6|H<1>}	H(C[3]C[3,6,6]2H)	117.6225	0.005	2	117.6225	0.000	2	117.6628	0.003	4	117.6628	0.003	4	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(H)2	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[3x6]C[5,6,6]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,6,6]2H)	117.7479	0.026	8	117.7479	0.001	8	117.7479	0.001	8	117.7684	0.002	15	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2{2|H<1>,4|C<4>}	C[3,6,6](C[5,3x6]C[4,5,5,6,6]C[5,6,6]H)(C[3,6,6]C[5,5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|C<3>,3|C<4>,3|H<1>}	H(C[3]C[3,6,6]2H)	117.7850	0.055	4	117.7850	0.003	4	117.7850	0.003	4	117.7684	0.002	15	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[5,5,3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[5,5,3x6]C[3,6,6]H)(C[3,6,6]C[3,6,6]C[5,3x6]H)(H)2{2|H<1>,4|C<4>}	C[3,6,6](C[5,5,3x6]C[4,5,5,6,6]C[3x5,6,6]H)(C[3,6,6]C[5,3x6]C[3]H)(C[3]C[3,6,6]HH)(H){1|O<2>,3|C<4>,3|H<1>}	H(C[3]C[3,6,6]2H)	117.8010	0.035	3	117.8010	0.001	3	117.8010	0.001	3	117.7684	0.002	15	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,3x6]-4:C[3,6,6]-4:Br-1:H-1:	C[3,3x6]-4:C[6,6]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,3x6]C[3,6,6]C[3x6]C[4x6])(C[3,6,6]C[3,3x6]C[6,6]C[6])(Br)(H)	C[3,6,6](C[3,3x6]C[3x6]C[4x6]C[3])(C[6,6]C[5,6]C[6]H)(C[3]C[3,3x6]BrH)(C[6]C[6]O)	H(C[3]C[3,3x6]C[3,6,6]Br)	C[3](C[3,3x6]C[3,6,6]C[3x6]C[4x6])(C[3,6,6]C[3,3x6]C[6,6]C[6])(Br)(H){1|O<1>,2|H<1>,2|O<2>,6|C<4>}	C[3,6,6](C[3,3x6]C[3x6]C[4x6]C[3])(C[6,6]C[5,6]C[6]H)(C[3]C[3,3x6]BrH)(C[6]C[6]O){2|O<2>,5|C<4>,6|H<1>}	H(C[3]C[3,3x6]C[3,6,6]Br)	111.8470	0.000	1	111.8470	0.000	1	111.8470	0.000	1	116.8744	4.916	7	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-3:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]H)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]H){1|C<3>,4|C<4>,7|H<1>}	H(C[3]C[3,6,6]2H)	117.7565	0.030	2	117.7565	0.001	2	117.7565	0.001	2	116.8744	4.916	7	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)(H)2{1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	H(C[3]C[3,6,6]2H)	117.6750	0.008	2	117.6750	0.000	2	117.6750	0.000	2	116.8744	4.916	7	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:C[6,6]-3:	C[3]-4:	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2)	H(C[3]C[3,6,6]C[3,6]H)	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	H(C[3]C[3,6,6]C[3,6]H)	117.7055	0.033	2	117.7055	0.001	2	117.7055	0.001	2	116.8744	4.916	7	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,5,6,6]-4:C[3,6,6]-4:Cl-1:H-1:	C[3,5,6,6]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H)	C[3,6,6](C[3,5,6,6]C[5,6]N[5,6]C[3])(C[3]C[3,5,6,6]ClH)(C[6]C[6]HH)2	H(C[3]C[3,5,6,6]C[3,6,6]Cl)	C[3](C[3,5,6,6]C[3,6,6]C[5,6]N[5,6])(C[3,6,6]C[3,5,6,6]C[6]2)(Cl)(H){1|C<3>,4|H<1>,6|C<4>}	C[3,6,6](C[3,5,6,6]C[5,6]N[5,6]C[3])(C[3]C[3,5,6,6]ClH)(C[6]C[6]HH)2{1|C<3>,4|C<4>,4|H<1>}	H(C[3]C[3,5,6,6]C[3,6,6]Cl)	118.2150	0.000	1	118.2150	0.000	1	118.2150	0.000	1	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,1|O<2>,4|H<1>,5|C<4>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|O<2>,2|C<3>,4|C<4>,5|H<1>}	H(C[3]C[3,6,6]2H)	117.5865	0.022	2	117.6797	0.003	35	117.6797	0.003	35	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){2|C<3>,4|C<4>,6|H<1>}	H(C[3]C[3,6,6]2H)	117.7015	0.050	2	117.6797	0.003	35	117.6797	0.003	35	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|C<3>,4|C<4>,7|H<1>}	H(C[3]C[3,6,6]2H)	117.6635	0.006	2	117.6797	0.003	35	117.6797	0.003	35	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	H(C[3]C[3,6,6]2H)	117.6461	0.027	8	117.6797	0.003	35	117.6797	0.003	35	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6,6]C[6]2H)(C[6]C[6]HH){6|C<4>,7|H<1>}	H(C[3]C[3,6,6]2H)	117.7008	0.050	21	117.6797	0.003	35	117.6797	0.003	35	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)(H)2	C[3,6,6](C[3,6,6]C[3]C[6]2)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])(C[3,6,6]C[3,6,6]C[6]2)(H)2{1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[3]C[6]2)(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,1|O<1>,3|C<4>,6|H<1>}	H(C[3]C[3,6,6]2H)	117.6670	0.000	1	117.6670	0.000	1	117.6703	0.004	40	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|C<3>,5|C<4>,5|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,6|H<1>}	H(C[3]C[3,6,6]2H)	117.7775	0.084	2	117.6753	0.002	33	117.6703	0.004	40	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|C<3>,5|C<4>,7|H<1>}	H(C[3]C[3,6,6]2H)	117.7130	0.064	2	117.6753	0.002	33	117.6703	0.004	40	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[5,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	H(C[3]C[3,6,6]2H)	117.6657	0.039	29	117.6753	0.002	33	117.6703	0.004	40	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{1|O<1>,3|H<1>,7|C<4>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]C)(C[3]C[3,6,6]HH)(C[6]C[6]HH){1|O<1>,5|C<4>,6|H<1>}	H(C[3]C[3,6,6]2H)	117.5160	0.033	2	117.5160	0.001	2	117.6703	0.004	40	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH)	H(C[3]C[3,6,6]2H)	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2{6|C<4>,6|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]C[6])(C[6,6]C[6,6]C[6]H)(C[3]C[3,6,6]HH)(C[6]C[6]HH){6|C<4>,7|H<1>}	H(C[3]C[3,6,6]2H)	117.7070	0.037	4	117.7070	0.001	4	117.6703	0.004	40	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]C)(H)2	C[3,6,6](C[3,6]C[5,6]C[3]C)(C[6,6]C[5,6]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)	H(C[3]C[3,6,6]C[3,6]H)	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]C)(H)2{1|C<3>,4|C<4>,4|H<1>}	C[3,6,6](C[3,6]C[5,6]C[3]C)(C[6,6]C[5,6]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH){1|C<3>,4|C<4>,5|H<1>}	H(C[3]C[3,6,6]C[3,6]H)	112.8255	3.847	2	112.8255	14.802	2	112.8255	14.802	2	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[5,6]-4:C[3,6]-4:C[3]-4:C[6,6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2C)	H(C[3]C[3,6,6]C[3,6]H)	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|C<3>,1|H<1>,1|O<2>,6|C<4>}	C[3,6,6](C[5,6]C[5,6]C[5]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6,6]C[6]2C){1|O<1>,1|O<2>,4|H<1>,6|C<4>}	H(C[3]C[3,6,6]C[3,6]H)	117.7380	0.023	2	117.7380	0.001	2	117.7380	0.001	2	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)(H)2	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)	H(C[3]C[3,6,6]C[3,6]H)	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)(H)2{1|C<3>,4|C<4>,4|H<1>}	C[3,6,6](C[6,6]C[5,6]C[6]H)(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH){1|C<3>,4|C<4>,5|H<1>}	H(C[3]C[3,6,6]C[3,6]H)	117.6220	0.027	2	117.6220	0.001	2	117.6220	0.001	2	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[6,6]-4:C[5,6,6]-4:C[3,6]-4:C[3]-4:	C[3]-4:	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[5,6,6]C[5,6]2H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)	H(C[3]C[3,6,6]C[3,6]H)	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[3,6,6](C[6,6]C[6,6]C[6]O)(C[5,6,6]C[5,6]2H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]HH){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	H(C[3]C[3,6,6]C[3,6]H)	117.7185	0.039	2	117.7185	0.002	2	117.7185	0.002	2	117.5670	0.740	84	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C[3,6,6]-4:C[3]-4:C[3x6]-4:H-1:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H)	C[3,6,6](C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(C[3x6]C[6,6]2H)(H)	H(C[3]C[3,6,6]2C)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H){2|C<3>,2|C<4>,2|H<1>}	C[3,6,6](C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(C[3x6]C[6,6]2H)(H){1|C<3>,1|C<4>,4|H<1>}	H(C[3]C[3,6,6]2C)	118.1270	0.198	3	118.1270	0.039	3	118.1270	0.039	3	116.6180	2.362	7	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C[3,6,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H)	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[6,6]C[4,6,6]HH)(C[3]C[3,6,6]CH)(H)	H(C[3]C[3,6,6]2C)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H){3|C<4>,3|H<1>}	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[6,6]C[4,6,6]HH)(C[3]C[3,6,6]CH)(H){2|C<4>,2|H<1>}	H(C[3]C[3,6,6]2C)	115.8007	0.690	3	115.8007	0.477	3	115.8007	0.477	3	116.6180	2.362	7	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6,6]-4:C[6a]-3:H-1:	C[3,6,6]-4:C[3]-4:C[6,6]-4:H-1:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(C[6a]C[5,6a]C[6a])(H)	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H)	H(C[3]C[3,6,6]2C[6a])	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(C[6a]C[5,6a]C[6a])(H){2|C<3>,4|C<4>,4|H<1>}	C[3,6,6](C[3,6,6]C[4,6,6]C[3]C)(C[3]C[3,6,6]C[6a]H)(C[6,6]C[4,6,6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,6,6]2C[6a])	114.5430	0.000	1	114.5430	0.000	1	114.5430	0.000	1	116.6180	2.362	7	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C[3,6,6]-4:C[4,6,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H)	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[4,6,6]C[4,6]2H)(C[3]C[3,6,6]CH)(CH3)	H(C[3]C[3,6,6]2C)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H){3|C<4>,3|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[4,6,6]C[4,6]2H)(C[3]C[3,6,6]CH)(CH3){3|C<4>,4|H<1>}	H(C[3]C[3,6,6]2C)	115.7877	0.652	3	115.7877	0.425	3	115.7877	0.425	3	115.4698	0.688	4	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6,6]-4:C[6a]-3:H-1:	C[3,6,6]-4:C[3]-4:C[4,6,6]-4:C-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(C[6a]C[5,6a]C[6a])(H)	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3)	H(C[3]C[3,6,6]2C[6a])	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(C[6a]C[5,6a]C[6a])(H){2|C<3>,4|C<4>,4|H<1>}	C[3,6,6](C[3,6,6]C[6,6]C[3]H)(C[3]C[3,6,6]C[6a]H)(C[4,6,6]C[4,6]2H)(CH3){2|C<3>,3|C<4>,4|H<1>}	H(C[3]C[3,6,6]2C[6a])	114.5160	0.000	1	114.5160	0.000	1	114.5160	0.000	1	115.4698	0.688	4	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6,6]-4:C-4:H-1:	C[3x6]-4:C[3,6,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H)	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H)	H(C[3]C[3,6,6]2C)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CClHH)(H){2|H<1>,4|C<3>}	C[3,6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[3,6,6]C[3x6]C[3]H)(C[3]C[3,6,6]CH)(H){2|H<1>,3|C<3>}	H(C[3]C[3,6,6]2C)	118.4860	0.742	2	118.4860	0.551	2	118.4860	0.551	2	118.4860	0.551	2	117.4549	1.092	148	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	3:3:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[6,6a]-3:C[6,6]-3:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6,6a]C[6,6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O[6])(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6,6a]C[6,6]O[3])(O[3]C[3,6])(H)2{1|O<2>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]O[6])(C[3]O[3]HH)(O[3]C[3]){1|H<1>,2|C<4>,3|C<3>}	H(C[3]C[3,6]O[3]H)	117.8060	0.000	1	117.8060	0.000	1	117.8060	0.000	1	117.8060	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	3:4:3:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[6]-3:C[3]-4:C[6]-3:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	C[3,6](C[6]C[5,6]H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2{1|H<1>,1|O<1>,2|C<3>}	C[3,6](C[6]C[5,6]H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3]){1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3,6]O[3]H)	117.7290	0.040	2	117.7290	0.002	2	117.7290	0.002	2	117.7290	0.002	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	3:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[5a,6]-3:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[5a,6]C[6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[5a,6]C[5a,6]N[5a])(C[3]O[3]HH)(C[6]C[6]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[5a,6]C[6]O[3])(O[3]C[3,6])(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3,6](C[5a,6]C[5a,6]N[5a])(C[3]O[3]HH)(C[6]C[6]HH)(O[3]C[3]){2|C<4>,2|H<1>,2|N<2>}	H(C[3]C[3,6]O[3]H)	117.7280	0.041	2	117.7280	0.002	2	117.7280	0.002	2	117.7280	0.002	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:2:3:2:	4:	C[3,6]-4:H[3]-2:H-1:H-1:	C[3]-4:N[6]-2:C[6]-3:H[3]-2:	C[3]-4:	C[3](C[3,6]C[6]H[3]N[6])(H[3]C[3,6])(H)2	C[3,6](C[3]H[3]HH)(N[6]C[5,6])(C[6]C[6]H)(H[3]C[3])	H(C[3]C[3,6]H[3]H)	C[3](C[3,6]C[6]H[3]N[6])(H[3]C[3,6])(H)2{1|H<1>,2|C<3>}	C[3,6](C[3]H[3]HH)(N[6]C[5,6])(C[6]C[6]H)(H[3]C[3]){1|C<4>,2|N<3>}	H(C[3]C[3,6]H[3]H)	125.2345	2.802	2	125.2345	7.853	2	125.2345	7.853	2	125.2345	7.853	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:3:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3x6]-4:C[3]-4:C[6]-3:O[3]-2:	C[3]-4:	C[3](C[3,6]C[3x6]C[6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[3x6]C[3x6]2H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[3x6]C[6]O[3])(O[3]C[3,6])(H)2{1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[3,6](C[3x6]C[3x6]2H)(C[3]O[3]HH)(C[6]C[6]O)(O[3]C[3]){2|C<3>,2|H<1>,3|C<4>}	H(C[3]C[3,6]O[3]H)	117.9022	0.017	6	117.9022	0.000	6	117.9022	0.000	6	117.8663	0.005	8	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:3:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[5,6,6]-4:C[3]-4:C[6]-3:O[3]-2:	C[3]-4:	C[3](C[3,6]C[5,6,6]C[6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3]O[3]HH)(C[6]C[6]H)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[5,6,6]C[6]O[3])(O[3]C[3,6])(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3]O[3]HH)(C[6]C[6]H)(O[3]C[3]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	H(C[3]C[3,6]O[3]H)	117.7585	0.011	2	117.7585	0.000	2	117.7585	0.000	2	117.8663	0.005	8	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3,6,6]-4:C[3,6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[3,6,6]C[3,6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[3,6,6]C[3,6]O[3])(O[3]C[3,6])(H)2{2|O<2>,4|C<4>}	C[3,6](C[3,6,6]C[3,6,6]C[3,6]O[3])(C[3,6]C[3,6]O[3]C)(C[3]O[3]HH)(O[3]C[3]){1|O<2>,2|H<1>,3|C<4>}	H(C[3]C[3,6]O[3]H)	117.8280	0.034	2	117.8280	0.001	2	117.8280	0.001	2	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:C[6]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	C[3,6](C[3]O[3]HH)(C[6]C[6]HH)(C[6]C[6]HO)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2{1|O<2>,2|C<4>,3|H<1>}	C[3,6](C[3]O[3]HH)(C[6]C[6]HH)(C[6]C[6]HO)(O[3]C[3]){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	H(C[3]C[3,6]O[3]H)	117.8310	0.018	2	117.8310	0.000	2	117.8310	0.000	2	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3x6]-4:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[3x6]C[6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[3x6]C[3x6]C[6]2)(C[3]O[3]HH)(C[6]C[6]HO)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[3x6]C[6]O[3])(O[3]C[3,6])(H)2{1|H<1>,1|O<2>,4|C<4>}	C[3,6](C[3x6]C[3x6]C[6]2)(C[3]O[3]HH)(C[6]C[6]HO)(O[3]C[3]){2|O<2>,3|C<4>,6|H<1>}	H(C[3]C[3,6]O[3]H)	117.8005	0.011	2	117.8005	0.000	2	117.8005	0.000	2	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[4,6]-4:C[4,6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[4,6]2O[3])(O[3]C[3,6])(H)2	C[3,6](C[4,6]C[3,6]C[4]2)2(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[4,6]2O[3])(O[3]C[3,6])(H)2{6|C<4>}	C[3,6](C[4,6]C[3,6]C[4]2)2(C[3]O[3]HH)(O[3]C[3]){2|O<2>,5|C<4>,8|H<1>}	H(C[3]C[3,6]O[3]H)	119.9650	0.195	3	119.9650	0.038	3	119.9650	0.038	3	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[5,6]-4:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[5,6]C[5,6]C[5]H)(C[3]O[3]HH)(C[6]C[6]HO)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(H)2{1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[5,6]C[5,6]C[5]H)(C[3]O[3]HH)(C[6]C[6]HO)(O[3]C[3]){4|C<4>,4|H<1>}	H(C[3]C[3,6]O[3]H)	117.7930	0.024	2	117.7930	0.001	2	117.7930	0.001	2	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[6,6]-4:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[6,6]C[6,6]C[6]C)(C[3]O[3]HH)(C[6]C[6]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2{2|H<1>,4|C<4>}	C[3,6](C[6,6]C[6,6]C[6]C)(C[3]O[3]HH)(C[6]C[6]HH)(O[3]C[3]){1|O<2>,3|C<4>,4|H<1>}	H(C[3]C[3,6]O[3]H)	119.8690	1.220	2	119.8690	1.490	2	118.2930	1.049	9	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[6,6]-4:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[6,6]C[6,6]C[6]C)(C[3]O[3]HH)(C[6]C[6]HO)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2{1|H<1>,1|O<2>,4|C<4>}	C[3,6](C[6,6]C[6,6]C[6]C)(C[3]O[3]HH)(C[6]C[6]HO)(O[3]C[3]){1|O<2>,3|C<4>,4|H<1>}	H(C[3]C[3,6]O[3]H)	117.8420	0.010	2	117.8568	0.171	4	118.2930	1.049	9	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[6,6]-4:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[6,6]C[6,6]C[6]C)(C[3]O[3]HH)(C[6]C[6]HO)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2{1|H<1>,1|O<2>,4|C<4>}	C[3,6](C[6,6]C[6,6]C[6]C)(C[3]O[3]HH)(C[6]C[6]HO)(O[3]C[3]){2|O<2>,3|C<4>,3|H<1>}	H(C[3]C[3,6]O[3]H)	117.8715	0.715	2	117.8568	0.171	4	118.2930	1.049	9	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[6,6]-4:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[6,6]C[6,6]C[6]H)(C[3]O[3]HH)(C[6]C[6]HO)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2{1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[6,6]C[6,6]C[6]H)(C[3]O[3]HH)(C[6]C[6]HO)(O[3]C[3]){4|C<4>,4|H<1>}	H(C[3]C[3,6]O[3]H)	117.8240	0.019	3	117.8240	0.000	3	118.2930	1.049	9	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[6,6]-4:C[6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	C[3,6](C[6,6]C[5,3x6]C[6]O)(C[6]C[5,6]HO)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2{1|H<1>,2|O<2>,3|C<4>}	C[3,6](C[6,6]C[5,3x6]C[6]O)(C[6]C[5,6]HO)(C[3]O[3]HH)(O[3]C[3]){1|C<3>,1|H<1>,3|C<4>,3|O<2>}	H(C[3]C[3,6]O[3]H)	117.7765	0.029	2	117.7765	0.001	2	117.7765	0.001	2	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[6]-4:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	C[3,6](C[6]C[6,6]CH)(C[3]O[3]HH)(C[6]C[6]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2{3|C<4>,3|H<1>}	C[3,6](C[6]C[6,6]CH)(C[3]O[3]HH)(C[6]C[6]HH)(O[3]C[3]){2|H<1>,3|C<4>}	H(C[3]C[3,6]O[3]H)	117.7270	0.037	3	117.7270	0.001	3	117.7270	0.001	3	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[6]-4:C[6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	C[3,6](C[6]C[5,6]HH)(C[6]C[6,6]CO)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2{1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[6]C[5,6]HH)(C[6]C[6,6]CO)(C[3]O[3]HH)(O[3]C[3]){1|H<1>,1|O<2>,3|C<4>}	H(C[3]C[3,6]O[3]H)	118.3815	3.791	2	118.3815	14.370	2	118.0995	4.896	4	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:1:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[6]-4:C[6]-4:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	C[3,6](C[6]C[5,6]HH)2(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]H)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2{2|C<4>,4|H<1>}	C[3,6](C[6]C[5,6]HH)2(C[3]O[3]HH)(O[3]C[3]){1|N<3>,2|C<4>,2|H<1>}	H(C[3]C[3,6]O[3]H)	117.8175	0.018	2	117.8175	0.000	2	118.0995	4.896	4	118.2127	1.245	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H)	C[3,6](C[3]O[3]CH)(C[6]C[6]CC)2(O[3]C[3])	H(C[3]C[3,6]O[3]C)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H){2|C<3>,4|C<4>}	C[3,6](C[3]O[3]CH)(C[6]C[6]CC)2(O[3]C[3]){2|C<4>,3|H<1>}	H(C[3]C[3,6]O[3]C)	113.8090	0.000	1	113.8090	0.000	1	113.8090	0.000	1	113.3460	0.429	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:3:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:C-3:H-1:	C[5,6]-4:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H)	C[3,6](C[5,6]C[5,5]C[5,6]C)(C[3]O[3]CH)(C[6]C[6]CC)(O[3]C[3])	H(C[3]C[3,6]O[3]C)	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H){1|C<3>,5|C<4>}	C[3,6](C[5,6]C[5,5]C[5,6]C)(C[3]O[3]CH)(C[6]C[6]CC)(O[3]C[3]){2|O<2>,3|C<4>,3|H<1>}	H(C[3]C[3,6]O[3]C)	112.8830	0.000	1	112.8830	0.000	1	112.8830	0.000	1	113.3460	0.429	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:4:1:	3:4:4:2:	4:	C[3,6]-4:O[3]-2:C-4:H-1:	C[6]-3:C[3]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCCH)(H)	C[3,6](C[6]C[6,6a]O)(C[3]O[3]CH)(C[6]C[6]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]C)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[3,6](C[6]C[6,6a]O)(C[3]O[3]CH)(C[6]C[6]HH)(O[3]C[3]){2|C<3>,2|H<1>}	H(C[3]C[3,6]O[3]C)	114.9200	0.000	1	114.9200	0.000	1	114.9200	0.000	1	114.9200	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:4:1:	4:3:2:2:	4:	C[3,6]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6]-3:O[3]-2:O[6]-2:	C[3]-4:	C[3](C[3,6]C[6]O[3]O[6])(O[3]C[3,6])(CH3)(H)	C[3,6](C[3]O[3]CH)(C[6]N[6]O)(O[3]C[3])(O[6]C[6])	H(C[3]C[3,6]O[3]C)	C[3](C[3,6]C[6]O[3]O[6])(O[3]C[3,6])(CH3)(H){1|C<4>,1|N<3>,1|O<1>}	C[3,6](C[3]O[3]CH)(C[6]N[6]O)(O[3]C[3])(O[6]C[6]){1|C<3>,1|H<1>,2|C<4>}	H(C[3]C[3,6]O[3]C)	115.7030	0.000	1	115.7030	0.000	1	115.7030	0.000	1	115.7030	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[6]HH)(H)	C[3,6](C[3]O[3]CH)(C[6]C[6]CH)(C[6]C[6]HH)(O[3]C[3])	H(C[3]C[3,6]O[3]C)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[6]HH)(H){3|C<4>,3|H<1>}	C[3,6](C[3]O[3]CH)(C[6]C[6]CH)(C[6]C[6]HH)(O[3]C[3]){1|H<1>,2|C<4>,2|O<2>}	H(C[3]C[3,6]O[3]C)	115.5860	0.000	1	115.5860	0.000	1	114.7152	0.192	6	114.7152	0.192	6	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H)	C[3,6](C[3]O[3]CH)(C[6]C[6]HH)(C[6]C[6]HO)(O[3]C[3])	H(C[3]C[3,6]O[3]C)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H){1|O<2>,2|C<4>,3|H<1>}	C[3,6](C[3]O[3]CH)(C[6]C[6]HH)(C[6]C[6]HO)(O[3]C[3]){1|C<4>,1|O<2>,3|H<1>}	H(C[3]C[3,6]O[3]C)	114.5070	0.112	3	114.5070	0.013	3	114.7152	0.192	6	114.7152	0.192	6	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:2:4:1:	4:4:4:2:	4:	C[3,6]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H)	C[3,6](C[3]O[3]CH)(C[6]C[6]HH)2(O[3]C[3])	H(C[3]C[3,6]O[3]C)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H){2|C<4>,4|H<1>}	C[3,6](C[3]O[3]CH)(C[6]C[6]HH)2(O[3]C[3]){1|N<3>,4|H<1>}	H(C[3]C[3,6]O[3]C)	114.5920	0.119	2	114.5920	0.014	2	114.7152	0.192	6	114.7152	0.192	6	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:1:1:	3:3:4:3:	4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[5a,6]-3:N[3,6]-3:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,6]C[5a,6]N[3,6]C[6a])(N[3,6]C[6,6a]C[3,6])(H)2	C[3,6](C[5a,6]N[5a,6]C[5a])(N[3,6]C[6,6a]C[3])(C[3]N[3,6]HH)(C[6a]C[6a]2)	H(C[3]C[3,6]N[3,6]H)	C[3](C[3,6]C[5a,6]N[3,6]C[6a])(N[3,6]C[6,6a]C[3,6])(H)2{1|N<3>,5|C<3>}	C[3,6](C[5a,6]N[5a,6]C[5a])(N[3,6]C[6,6a]C[3])(C[3]N[3,6]HH)(C[6a]C[6a]2){3|H<1>,6|C<3>}	H(C[3]C[3,6]N[3,6]H)	117.7820	0.010	2	117.7820	0.000	2	117.7820	0.000	2	117.7820	0.000	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:1:1:	3:4:3:4:	4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6]-3:C[3]-4:C[6a]-3:C[6]-4:	C[3]-4:	C[3](C[3,6]N[3,6]C[6a]C[6])(N[3,6]C[3,6]C[6])(H)2	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	H(C[3]C[3,6]N[3,6]H)	C[3](C[3,6]N[3,6]C[6a]C[6])(N[3,6]C[3,6]C[6])(H)2{1|C<2>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<2>,1|C<4>,1|O<2>,2|C<3>,4|H<1>}	H(C[3]C[3,6]N[3,6]H)	117.7133	0.045	3	117.7133	0.002	3	117.7133	0.002	3	117.7133	0.002	3	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:1:1:	3:4:4:1:	4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H)	H(C[3]C[3,6]N[3,6]H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H){1|C<3>,1|C<4>,1|O<1>}	H(C[3]C[3,6]N[3,6]H)	117.8790	0.007	2	117.8448	0.002	4	117.8448	0.002	4	117.8448	0.002	4	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:1:1:	3:4:4:1:	4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H)	H(C[3]C[3,6]N[3,6]H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]HH)(C[6]N[6]CH)(H){1|O<1>,2|C<4>}	H(C[3]C[3,6]N[3,6]H)	117.8105	0.013	2	117.8448	0.002	4	117.8448	0.002	4	117.8448	0.002	4	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:1:1:	4:3:3:3:	4:	C[3,6]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3,6](C[3]C[3]HH)(C[3]C[3]H)(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	H(C[3]C[3,6]C[3]H)	117.6580	0.057	2	117.6580	0.003	2	117.6580	0.003	2	117.6580	0.003	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:1:1:	4:3:4:1:	4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[6]-4:N[3,6]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	C[3,6](C[6]C[6a]O[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(H)	H(C[3]C[3,6]N[3,6]H)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[3,6](C[6]C[6a]O[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(H){1|C<4>,4|C<3>}	H(C[3]C[3,6]N[3,6]H)	117.7660	0.049	2	117.7660	0.002	2	117.7660	0.002	2	117.7660	0.002	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:1:1:	4:3:4:3:	4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[6]-4:N[3,6]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3,6]N[3,6]C[6]C)(N[3,6]C[3,6]C[6])(H)2	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO)	H(C[3]C[3,6]N[3,6]H)	C[3](C[3,6]N[3,6]C[6]C)(N[3,6]C[3,6]C[6])(H)2{2|H<1>,4|C<3>}	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO){2|H<1>,4|C<3>}	H(C[3]C[3,6]N[3,6]H)	117.9020	0.020	2	117.9020	0.000	2	117.9020	0.000	2	117.9020	0.000	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:2:1:	4:3:3:2:	4:	C[3,6]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:C[6]-3:N[6]-3:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]N[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H)	C[3,6](C[3]C[6a]O[3]H)(C[6]N[6]O)(N[6]C[6]C)(O[3]C[3])	H(C[3]C[3,6]C[6a]O[3])	C[3](C[3,6]C[6]N[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3,6](C[3]C[6a]O[3]H)(C[6]N[6]O)(N[6]C[6]C)(O[3]C[3]){1|O<1>,2|C<3>,2|C<4>}	H(C[3]C[3,6]C[6a]O[3])	114.4750	0.428	3	114.4750	0.183	3	114.4750	0.183	3	113.7190	1.182	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:2:1:	4:3:3:2:	4:	C[3,6]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:N[6]-3:N[6]-3:O[3]-2:	C[3]-4:	C[3](C[3,6]N[6]2O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H)	C[3,6](C[3]C[6a]O[3]H)(N[6]C[6a]C[6])2(O[3]C[3])	H(C[3]C[3,6]C[6a]O[3])	C[3](C[3,6]N[6]2O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H){2|H<1>,6|C<3>}	C[3,6](C[3]C[6a]O[3]H)(N[6]C[6a]C[6])2(O[3]C[3]){1|C<4>,2|O<1>,6|C<3>}	H(C[3]C[3,6]C[6a]O[3])	112.5850	0.276	2	112.5850	0.076	2	112.5850	0.076	2	113.7190	1.182	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:2:1:	4:4:4:2:	4:	C[3,6]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:C[6]-4:C[6]-4:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H)	C[3,6](C[3]C[6a]O[3]H)(C[6]C[6]HH)(C[6]C[6]HO)(O[3]C[3])	H(C[3]C[3,6]C[6a]O[3])	C[3](C[3,6]C[6]2O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[3,6](C[3]C[6a]O[3]H)(C[6]C[6]HH)(C[6]C[6]HO)(O[3]C[3]){1|C<4>,2|C<3>,4|H<1>}	H(C[3]C[3,6]C[6a]O[3])	114.7940	0.000	1	114.7940	0.000	1	114.7940	0.000	1	114.7940	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:3:1:	3:3:4:1:	4:	C[3,6]-4:N[3,6]-3:C-3:H-1:	C[6,6a]-3:N[3,6]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[3]S[6])(C[3]N[3,6]CH)(H)	H(C[3]C[3,6]N[3,6]C)	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H){1|O<2>,2|C<3>,2|O<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[3]S[6])(C[3]N[3,6]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	H(C[3]C[3,6]N[3,6]C)	117.2130	0.000	1	117.2130	0.000	1	117.2130	0.000	1	117.2130	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:3:1:	4:3:4:1:	4:	C[3,6]-4:N[3,6]-3:C[6a]-3:H-1:	C[3]-4:N[3,6]-3:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6a]C[6a]2)(H)	C[3,6](C[3]N[3,6]C[6a]H)(N[3,6]C[3]C[6])(C[6]O[6]CO)(H)	H(C[3]C[3,6]N[3,6]C[6a])	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(C[6a]C[6a]2)(H){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	C[3,6](C[3]N[3,6]C[6a]H)(N[3,6]C[3]C[6])(C[6]O[6]CO)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,6]N[3,6]C[6a])	114.4625	0.267	2	114.4625	0.071	2	114.4625	0.071	2	114.4625	0.071	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:4:1:	3:4:3:2:	4:	C[3,6]-4:N[3,6]-3:C-4:H-1:	N[3,6]-3:C[3]-4:C[6a]-3:O[6]-2:	C[3]-4:	C[3](C[3,6]N[3,6]C[6a]O[6])(N[3,6]C[3,6]C[6])(CH3)(H)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6a]C[6a]2)(O[6]C[6])	H(C[3]C[3,6]N[3,6]C)	C[3](C[3,6]N[3,6]C[6a]O[6])(N[3,6]C[3,6]C[6])(CH3)(H){1|O<1>,4|C<3>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6a]C[6a]2)(O[6]C[6]){1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,6]N[3,6]C)	113.0550	0.000	1	113.0550	0.000	1	113.0550	0.000	1	113.0550	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:4:1:	3:4:4:1:	4:	C[3,6]-4:N[3,6]-3:C-4:H-1:	N[3,6]-3:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H)	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H)	H(C[3]C[3,6]N[3,6]C)	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3,6](N[3,6]C[3]C[6])(C[3]N[3,6]CH)(C[6]N[5,6]CH)(H){1|O<1>,2|C<4>}	H(C[3]C[3,6]N[3,6]C)	115.4500	0.470	2	115.4500	0.220	2	115.4500	0.220	2	115.4500	0.220	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:4:1:	4:4:3:1:	4:	C[3,6]-4:C[6a]-3:C[3,6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H){1|H<1>,2|O<1>,7|C<3>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]C[6,6a]O)(H){1|O<1>,6|C<3>}	H(C[3]C[3,6]2C[6a])	113.4410	0.000	1	113.4410	0.000	1	113.4410	0.000	1	113.4410	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:3:4:1:	4:4:3:3:	4:	C[3,6]-4:C[6a]-3:C[3,6]-4:H-1:	C[3]-4:C[3,6]-4:C[6]-3:C[6a]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6a]C[6])(C[6a]C[6a,6a]C[6a])(C[3,6]C[3,6]C[6]H)(H){1|H<1>,2|O<1>,7|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6,6a]O)(C[6a]C[6a]2){1|O<1>,2|H<1>,6|C<3>}	H(C[3]C[3,6]2C[6a])	113.4500	0.000	1	113.4500	0.000	1	113.4500	0.000	1	113.4500	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	2:4:4:3:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	O[6]-2:C[3]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](O[6]C[6,6a])(C[3]C[3]HH)2(C[6]C[6]C)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2{1|C<4>,2|C<3>}	C[3,6](O[6]C[6,6a])(C[3]C[3]HH)2(C[6]C[6]C){1|C<4>,2|C<3>}	H(C[3]C[3,6]C[3]H)	117.7922	0.096	4	117.7922	0.009	4	117.7922	0.009	4	117.7922	0.009	4	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	2:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	O[6]-2:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	C[3,6](O[6]C[6,6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[3,6](O[6]C[6,6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH){2|C<3>,2|H<1>}	H(C[3]C[3,6]C[3]H)	116.4155	0.016	2	116.4155	0.000	2	116.4155	0.000	2	116.4155	0.000	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:3:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[5,6]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	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	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,3|C<3>}	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>}	H(C[3]C[3,6]C[3]H)	117.6320	0.070	4	117.6320	0.005	4	117.6320	0.005	4	117.6603	0.003	15	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:3:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[3]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2{4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])2(C[3]C[3]HH)2{1|S<4>,2|H<1>,4|C<3>}	H(C[3]C[3,6]C[3]H)	117.7048	0.058	4	117.7048	0.003	4	117.7048	0.003	4	117.6603	0.003	15	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:3:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6]O)(C[3]C[3]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]N[6,6]O)(C[3]C[3]HH)2{1|C<4>,1|H<1>,3|C<3>}	H(C[3]C[3,6]C[3]H)	117.6830	0.016	3	117.6830	0.000	3	117.6830	0.000	3	117.6603	0.003	15	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:3:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-3:C[6]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[6]C[4,5,6]O)(C[6]C[6a]C[6])(C[3]C[3]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<4>,1|O<1>,2|C<3>}	C[3,6](C[6]C[4,5,6]O)(C[6]C[6a]C[6])(C[3]C[3]HH)2{1|O<2>,2|C<4>,3|C<3>}	H(C[3]C[3,6]C[3]H)	117.6270	0.047	4	117.6270	0.002	4	117.6270	0.002	4	117.6603	0.003	15	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[3]C[3,6]2H)	117.7765	0.040	2	117.7765	0.002	2	117.7765	0.002	2	117.7765	0.002	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:3:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2	C[3,6](C[6,6a]C[5,6,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]O)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2{1|C<4>,1|O<1>,2|C<3>}	C[3,6](C[6,6a]C[5,6,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]O){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.4175	0.015	2	117.4175	0.000	2	117.4008	0.000	4	117.4008	0.000	4	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:3:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]O[6]N)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2{1|N<2>,1|O<2>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]O[6]N){1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3,6]C[3]H)	117.3840	0.006	2	117.3840	0.000	2	117.4008	0.000	4	117.4008	0.000	4	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[4,6]-3:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[4,6]C[4,6]C[4])(C[3]C[3]HH)2(C[6]O[6]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[4,6]C[4,6]C[4])(C[3]C[3]HH)2(C[6]O[6]HH){1|C<3>,3|C<4>}	H(C[3]C[3,6]C[3]H)	117.8282	0.068	4	117.8282	0.005	4	117.8282	0.005	4	117.7233	0.009	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]2O[6])(C[3]C[3]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]2O[6])(C[3]C[3]HH)2{3|C<3>,5|H<1>}	H(C[3]C[3,6]C[3]H)	117.7322	0.093	6	117.7322	0.009	6	117.7322	0.009	6	117.7233	0.009	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HO)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HO)(H)2{1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.6945	0.029	2	117.6945	0.001	2	117.6945	0.001	2	117.7233	0.009	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[4,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]2N[6])(C[3]C[3]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2{1|N<3>,2|C<3>,2|C<4>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[4,6]C[4]2N[6])(C[3]C[3]HH)2{1|C<4>,3|C<3>,6|H<1>}	H(C[3]C[3,6]C[3]H)	117.7560	0.050	4	117.7560	0.002	4	117.7560	0.002	4	117.7233	0.009	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]O[5,6]C[5]C)(C[3]C[6a]C[3]H)(C[3]C[3]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2{1|C<4>,1|O<2>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]O[5,6]C[5]C)(C[3]C[6a]C[3]H)(C[3]C[3]HH){2|C<4>,2|H<1>,5|C<3>}	H(C[3]C[3,6]C[3]H)	117.5735	0.029	2	117.5735	0.001	2	117.6536	0.006	5	117.7233	0.009	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(C[3]C[3]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(C[3]C[3]HH)2{2|C<4>,2|H<1>,3|C<3>}	H(C[3]C[3,6]C[3]H)	117.7070	0.020	3	117.7070	0.000	3	117.6536	0.006	5	117.7233	0.009	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(C[3]C[3]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|H<1>,1|N<3>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(C[3]C[3]HH)2{2|H<1>,5|C<3>}	H(C[3]C[3,6]C[3]H)	117.7257	0.071	7	117.7257	0.005	7	117.7257	0.005	7	117.7233	0.009	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-3:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2	C[3,6](C[6]C[6,6a]O)(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HO)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,6](C[6]C[6,6a]O)(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HO){1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3,6]C[3]H)	117.5090	0.000	1	117.5090	0.000	1	117.5090	0.000	1	117.7233	0.009	29	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:2:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:O[6]-2:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2{1|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3,6]C[3]H)	117.8275	0.075	4	117.8320	0.005	8	117.8320	0.005	8	117.8320	0.005	8	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:2:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:O[6]-2:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	C[3,6](C[3,6]C[3]2O[6])(O[6]C[4,5,6])(C[3]C[3]HH)2{1|C<4>,1|N<3>,1|O<2>,4|H<1>}	H(C[3]C[3,6]C[3]H)	117.8365	0.075	4	117.8320	0.005	8	117.8320	0.005	8	117.8320	0.005	8	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:3:3:4:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:N[6]-3:N[6]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2	C[3,6](C[3]C[6a]C[3]H)(N[6]C[6a]C[6])2(C[3]C[3]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2{6|C<3>}	C[3,6](C[3]C[6a]C[3]H)(N[6]C[6a]C[6])2(C[3]C[3]HH){1|C<4>,2|O<1>,6|C<3>}	H(C[3]C[3,6]C[3]H)	117.5215	0.013	2	117.5215	0.000	2	117.5215	0.000	2	117.5215	0.000	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:3:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6,6]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2{1|C<3>,1|H<1>,3|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[6,6]C[6,6]C[6])(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	H(C[3]C[3,6]2H)	117.7127	0.037	4	117.7127	0.001	4	117.7127	0.001	4	117.7227	0.004	12	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:3:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2	C[3,6](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2{1|H<1>,5|C<3>}	C[3,6](C[3,6]C[6a]C[3]N[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]HH)(H){2|H<1>,5|C<3>}	H(C[3]C[3,6]2H)	117.7276	0.072	8	117.7276	0.005	8	117.7276	0.005	8	117.7227	0.004	12	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:2:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:O[6]-2:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2{1|H<1>,1|N<3>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,2|C<3>}	H(C[3]C[3,6]2H)	117.7460	0.008	2	117.7460	0.000	2	117.7460	0.000	2	117.7047	0.003	4	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:2:3:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:O[6]-2:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(O[6]C[6,6])(C[6]C[6]H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2{1|H<1>,4|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(O[6]C[6,6])(C[6]C[6]H){1|C<4>,1|H<1>,3|C<3>}	H(C[3]C[3,6]C[3]H)	117.6635	0.033	2	117.6635	0.001	2	117.6635	0.001	2	117.7047	0.003	4	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:1:	4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H)	H(C[3]C[3,3,6]C[3,6]H)	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]O)(H){1|C<4>,3|H<1>}	H(C[3]C[3,3,6]C[3,6]H)	117.3305	2.054	4	117.3305	4.219	4	117.3305	4.219	4	117.6373	0.777	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H)	H(C[3]C[3,5,6]C[3,6]H)	C[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,4|C<4>}	C[3,6](C[3,5,6]C[5,6]C[3]C[5])(C[3]C[3,5,6]HH)(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	H(C[3]C[3,5,6]C[3,6]H)	117.6215	0.062	2	117.6215	0.004	2	117.6215	0.004	2	117.6373	0.777	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3]C[3,6]2H)	117.7020	0.017	2	117.7020	0.000	2	117.7160	0.000	4	117.6373	0.777	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]H)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]C)(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3]C[3,6]2H)	117.7300	0.016	2	117.7300	0.000	2	117.7160	0.000	4	117.6373	0.777	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:I-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2{1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(I){1|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,6]2H)	117.7554	0.061	8	117.7554	0.004	8	117.7554	0.004	8	117.6373	0.777	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:2:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:N[6]-3:O-2:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2{1|N<2>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]N[6]C)(OSi){1|C<3>,2|H<1>}	H(C[3]C[3,6]2H)	117.6020	0.000	1	117.6020	0.000	1	117.6020	0.000	1	117.6492	0.001	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:2:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-3:N[6]-2:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6])	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|O<1>,1|O<2>}	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6]){1|C<4>,1|O<2>}	H(C[3]C[3,6]C[3]H)	117.6610	0.021	4	117.6610	0.000	4	117.6610	0.000	4	117.6492	0.001	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO){1|C<3>,1|O<2>,2|C<4>}	H(C[3]C[3,6]2H)	117.6740	0.034	2	117.6740	0.001	2	117.6707	0.002	6	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,6]2H)	117.6425	0.063	2	117.6425	0.004	2	117.6707	0.002	6	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)2(H)2{1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO){1|C<4>,4|H<1>}	H(C[3]C[3,6]2H)	117.6955	0.025	2	117.6955	0.001	2	117.6707	0.002	6	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2{1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]N[6]O)(NOO){1|C<4>,3|H<1>}	H(C[3]C[3,6]2H)	117.6820	0.048	2	117.6820	0.002	2	117.6820	0.002	2	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N[5]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(N[5]C[5]2)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(N[5]C[5]2){1|C<3>,1|O<1>,1|O<2>,2|C<4>,5|H<1>}	H(C[3]C[3,6]2H)	117.6965	0.004	4	117.6965	0.000	4	117.6965	0.000	4	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]O)(SC[6a]O)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]O)(SC[6a]O){1|C<4>,2|H<1>}	H(C[3]C[3,6]2H)	117.7320	0.034	2	117.7320	0.001	2	117.7320	0.001	2	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]O)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]O){1|N<3>,2|C<3>,6|H<1>}	H(C[3]C[3,6]2H)	117.6480	0.013	2	117.6480	0.000	2	117.6760	0.001	4	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,3|C<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]H){1|N<3>,2|C<3>,5|H<1>}	H(C[3]C[3,6]2H)	117.7040	0.034	2	117.7040	0.001	2	117.6760	0.001	4	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:N[6]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[6,6a]C[3,6]H)(H)2{1|H<1>,5|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(N[6]C[6]H){1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,6]2H)	117.7388	0.059	9	117.7388	0.003	9	117.7388	0.003	9	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:N[6]-3:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2{1|H<1>,1|O<2>,1|S<4>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO){1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3,6]2H)	117.7025	0.018	2	117.7025	0.000	2	117.7025	0.000	2	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[3]C[3]HH)2(C[6]C[6]C)(C[6]N[6]O)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<1>,1|C<3>,1|N<3>,1|O<1>}	C[3,6](C[3]C[3]HH)2(C[6]C[6]C)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>}	H(C[3]C[3,6]C[3]H)	114.9762	3.034	4	114.9762	9.208	4	114.9762	9.208	4	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-3:N[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)(H)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]O)(N[6]C[6]C)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)(H)2{1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]O)(N[6]C[6]C){1|O<1>,2|C<3>,2|C<4>}	H(C[3]C[3,6]C[3]H)	120.9800	0.710	2	120.9800	0.504	2	120.9800	0.504	2	117.5789	2.320	35	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3]-4:	C[3](C[3,5,6]C[3x5,6,6]C[5,6a]C[3,6])(C[3,6]C[3,5,6]C[6a]C[6])(H)2	C[3,6](C[3,5,6]C[3x5,6,6]C[5,6a]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	H(C[3]C[3,5,6]C[3,6]H)	C[3](C[3,5,6]C[3x5,6,6]C[5,6a]C[3,6])(C[3,6]C[3,5,6]C[6a]C[6])(H)2{1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[3,6](C[3,5,6]C[3x5,6,6]C[5,6a]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	H(C[3]C[3,5,6]C[3,6]H)	118.2070	0.206	2	118.2070	0.043	2	118.2070	0.043	2	117.7642	0.043	14	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]2C[6])(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,2|C<4>,4|H<1>}	H(C[3]C[3,6]2H)	117.7525	0.042	2	117.7525	0.002	2	117.7014	0.007	7	117.7642	0.043	14	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CC3){1|C<3>,3|C<4>}	H(C[3]C[3,6]2H)	117.6095	0.043	2	117.6095	0.002	2	117.7014	0.007	7	117.7642	0.043	14	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(CH3)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)2(H)2{1|C<3>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(CH3){1|N<3>,3|H<1>}	H(C[3]C[3,6]2H)	117.7770	0.018	2	117.7770	0.000	2	117.7014	0.007	7	117.7642	0.043	14	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3]-4:	C[3](C[3,6]C[5,5,6]C[3,6]C)(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[5,5,6]C[3]C)(C[3]C[3,6]HH)(C[6]C[6]O)(CH3)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[5,5,6]C[3,6]C)(C[3,6]C[3,6]C[6]C)(H)2{1|O<1>,1|O<2>,3|C<4>}	C[3,6](C[3,6]C[5,5,6]C[3]C)(C[3]C[3,6]HH)(C[6]C[6]O)(CH3){1|O<2>,2|C<4>,2|H<1>}	H(C[3]C[3,6]2H)	117.6320	0.000	1	117.6320	0.000	1	117.7014	0.007	7	117.7642	0.043	14	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-3:S-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]S)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|S<4>,2|H<1>}	H(C[3]C[3,6]2H)	117.6900	0.011	2	117.6900	0.000	2	117.6900	0.000	2	117.7642	0.043	14	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|N<3>,3|C<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	H(C[3]C[3,6]2H)	117.7790	0.000	1	117.7790	0.000	1	117.6650	0.010	3	117.7642	0.043	14	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6a]C[6a]2)(C[6]C[6]2H){1|C<4>,2|C<3>,2|N<3>,7|H<1>}	H(C[3]C[3,6]2H)	117.6080	0.021	2	117.6080	0.000	2	117.6650	0.010	3	117.7642	0.043	14	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	C[3,3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H)	H(C[3]C[3,3,6]C[3,6]H)	C[3](C[3,3,6]C[3,6]2C[3])(C[3,6]C[3,3,6]C[6]H)(H)2{1|C<3>,1|O<2>,5|H<1>}	C[3,6](C[3,3,6]C[3,6]C[3]2)(C[3]C[3,3,6]HH)(C[6]O[6]HH)(H){1|C<3>,3|H<1>}	H(C[3]C[3,3,6]C[3,6]H)	114.3192	1.492	4	114.3192	2.227	4	114.3192	2.227	4	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,4,6]-4:C[3,6]-4:H-1:H-1:	C[3,4,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H)	H(C[3]C[3,4,6]C[3,6]H)	C[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)(H)2{1|C<3>,2|H<1>,2|O<2>,3|C<4>}	C[3,6](C[3,4,6]C[4,6]2C[3])(C[3]C[3,4,6]HH)(C[6]C[6]HH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3,4,6]C[3,6]H)	117.7630	0.026	4	117.7630	0.001	4	117.7630	0.001	4	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H)	H(C[3]C[3,6,6]C[3,6]H)	C[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|C<3>,1|H<1>,1|O<2>,6|C<4>}	C[3,6](C[3,6,6]C[5,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]CO)(H){1|C<3>,3|H<1>,4|C<4>}	H(C[3]C[3,6,6]C[3,6]H)	117.7220	0.013	2	117.7220	0.000	2	117.7267	0.000	6	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	H(C[3]C[3,6,6]C[3,6]H)	C[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[3,6](C[3,6,6]C[6,6]2C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,6,6]C[3,6]H)	117.7235	0.006	2	117.7235	0.000	2	117.7267	0.000	6	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H)	H(C[3]C[3,6,6]C[3,6]H)	C[3](C[3,6,6]C[5,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)(H)2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[3,6](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]HH)(C[6]C[6]HH)(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,6,6]C[3,6]H)	117.7345	0.016	2	117.7345	0.000	2	117.7267	0.000	6	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:Cl-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H)	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2Cl)	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[5,6,6]C[3]C)(C[3]C[3,6]ClH)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,2|C<4>}	H(C[3]C[3,6]2Cl)	114.9670	0.000	1	114.9670	0.000	1	114.9670	0.000	1	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	H(C[3]C[3,6]2H)	117.6753	0.073	6	117.6753	0.005	6	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	H(C[3]C[3,6]2H)	117.6700	0.006	2	117.6700	0.000	2	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CC)(H){1|C<3>,1|H<1>,1|O<1>}	H(C[3]C[3,6]2H)	117.6220	0.068	2	117.6220	0.005	2	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CO)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]CO)(H){1|C<3>,1|H<1>,1|O<1>}	H(C[3]C[3,6]2H)	117.7040	0.013	2	117.7040	0.000	2	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|P<4>,2|H<1>}	H(C[3]C[3,6]2H)	117.5950	0.000	1	117.5950	0.000	1	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|C<4>,1|W<7>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HW)(H){1|C<3>,3|H<1>}	H(C[3]C[3,6]2H)	117.8615	0.056	2	117.8615	0.003	2	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2{1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]I)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	H(C[3]C[3,6]2H)	117.7363	0.096	7	117.7363	0.009	7	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2{1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]N)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[3]C[3,6]2H)	117.6675	0.033	4	117.6675	0.001	4	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|H<1>}	H(C[3]C[3,6]2H)	117.7085	0.043	2	117.7085	0.002	2	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]H)2(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]O[6]HH)(H){1|C<3>,1|C<4>}	H(C[3]C[3,6]2H)	117.7540	0.000	1	117.7540	0.000	1	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]N[5])(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]N[5])(C[3]C[3,6]HH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(C[3]C[3,6]2H)	117.7200	0.000	2	117.7200	0.000	2	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	H(C[3]C[3,6]2H)	117.6775	0.019	2	117.7140	0.002	4	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(H)2{1|N<3>,3|C<3>,3|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	H(C[3]C[3,6]2H)	117.7505	0.037	2	117.7140	0.002	4	117.7044	0.006	35	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)(H)2{1|O<1>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[6,6]C[6,6]2C)(C[3]C[3,6]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	H(C[3]C[3,6]2H)	117.6840	0.049	2	117.6840	0.002	2	117.7200	0.003	4	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6,6]H)(H)2{1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6,6]N[6,6]C[6]H)(C[3]C[3,6]HH)(H){1|N<3>,2|H<1>,3|C<3>}	H(C[3]C[3,6]2H)	117.7560	0.028	2	117.7560	0.001	2	117.7200	0.003	4	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[6,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2{1|C<3>,1|H<1>,3|C<4>}	C[3,6](C[6,6]C[5,6]C[6,6]H)(C[3,6]C[6,6]C[3]H)(C[3]C[3,6]HH)(H){1|C<3>,2|H<1>,4|C<4>}	H(C[3]C[3,6]2H)	117.7193	0.038	3	117.7193	0.001	3	117.7193	0.001	3	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:H-1:I-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2I)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HI)(C[6]C[6]HH)(H){1|C<4>,4|H<1>}	H(C[3]C[3,6]2I)	113.2420	0.000	1	113.2420	0.000	1	113.2420	0.000	1	117.3550	1.282	58	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[3]-4:O[6]-2:	C[3]-4:	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3,6](C[3,6]C[6,6a]C[3]2)(C[3]C[3]HH)2(O[6]C[6])	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6,6a]C[3]2)(C[3]C[3]HH)2(O[6]C[6]){1|O<1>,2|C<3>,4|H<1>}	H(C[3]C[3,6]C[3]H)	117.8442	0.048	6	117.8442	0.002	6	117.8442	0.002	6	117.4324	0.734	10	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:O[6]-2:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HO)(H)2	C[3,6](C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HO)(O[6]C[6])	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HO)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HO)(O[6]C[6]){1|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3,6]C[3]H)	117.8080	0.028	2	117.8080	0.001	2	117.8080	0.001	2	117.4324	0.734	10	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:O[6]-2:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	C[3,6](C[6]C[6,6]HO)(C[3]C[3]CH)(C[3]C[3]HH)(O[6]C[6])	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[6]C[6,6]HO)(C[3]C[3]CH)(C[3]C[3]HH)(O[6]C[6]){1|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3,6]C[3]H)	115.8215	0.322	2	115.8215	0.104	2	115.8215	0.104	2	117.4324	0.734	10	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]S)(H)2	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]S)(H)2{1|C<3>,1|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	H(C[3]C[3,6]2H)	117.7140	0.048	2	117.7140	0.002	2	117.6827	0.004	3	117.6611	0.007	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]O)(H)2{1|N<2>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){1|N<2>,2|C<3>}	H(C[3]C[3,6]2H)	117.6200	0.000	1	117.6200	0.000	1	117.6827	0.004	3	117.6611	0.007	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O){1|I<1>,2|C<3>,3|C<4>,4|H<1>}	H(C[3]C[3,6]2H)	117.6600	0.006	2	117.7150	0.005	4	117.7138	0.004	6	117.6611	0.007	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]2O)(C[6]C[6]O){3|C<3>,3|C<4>,4|H<1>}	H(C[3]C[3,6]2H)	117.7700	0.055	2	117.7150	0.005	4	117.7138	0.004	6	117.6611	0.007	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(C[6]C[6]2)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]2)(C[3,6]C[3,6]C[6]H)(H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(C[6]C[6]2){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	H(C[3]C[3,6]2H)	117.7115	0.073	2	117.7115	0.005	2	117.7138	0.004	6	117.6611	0.007	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]N[6]C)(H)2{1|H<1>,1|O<2>,1|S<4>,2|C<3>}	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O){1|S<4>,2|C<3>}	H(C[3]C[3,6]2H)	117.7005	0.030	2	117.7005	0.001	2	117.7163	0.001	4	117.6611	0.007	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]O[6]C)(H)2{1|H<1>,1|N<3>,2|C<3>}	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O){2|C<3>}	H(C[3]C[3,6]2H)	117.7320	0.020	2	117.7320	0.000	2	117.7163	0.001	4	117.6611	0.007	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]O)	H(C[3]C[3,6]C[3]H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	H(C[3]C[3,6]C[3]H)	117.5640	0.006	2	117.5640	0.000	2	117.5607	0.000	6	117.6611	0.007	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]O[6]O)	H(C[3]C[3,6]C[3]H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,6]C[3]H)	117.5675	0.011	2	117.5675	0.000	2	117.5607	0.000	6	117.6611	0.007	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]HH)(C[6]O[6]O)	H(C[3]C[3,6]C[3]H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]HH)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,6]C[3]H)	117.5505	0.016	2	117.5505	0.000	2	117.5607	0.000	6	117.6611	0.007	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH)	H(C[3]C[3,6,6]C[3,6]H)	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]C)(H)2{1|C<3>,4|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[3]C[3,6,6]HH)(C[6]C[6]CH)(CCHH){3|C<4>,5|H<1>}	H(C[3]C[3,6,6]C[3,6]H)	117.6565	0.011	2	117.6565	0.000	2	117.6565	0.000	2	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3,6,6]-4:C[5,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]C)(H)2	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH)	H(C[3]C[3,6,6]C[3,6]H)	C[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]C)(H)2{1|C<3>,4|C<4>,4|H<1>}	C[3,6](C[3,6,6]C[6,6]C[3]C[6])(C[5,6]C[5,6]C[5]H)(C[3]C[3,6,6]HH)(CCHH){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	H(C[3]C[3,6,6]C[3,6]H)	115.1935	5.590	2	115.1935	31.245	2	115.1935	31.245	2	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:Br-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(Br)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]BrH)(C[6]C[3,6]HH)(CH3)	H(C[3]C[3,6]2Br)	C[3](C[3,6]C[3,6]C[6]C)2(Br)(H){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]BrH)(C[6]C[3,6]HH)(CH3){2|H<1>,3|C<4>}	H(C[3]C[3,6]2Br)	119.3390	0.933	2	119.3390	0.871	2	119.3390	0.871	2	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:Cl-1:H-1:	C[5,6,6]-4:C[3,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H)	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3)	H(C[3]C[3,6]2Cl)	C[3](C[3,6]C[5,6,6]C[3,6]C)(C[3,6]C[3,6]C[6]H)(Cl)(H){1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[3,6]C[3]C[6]H)(C[3]C[3,6]ClH)(CH3){2|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3,6]2Cl)	115.0040	0.000	1	115.0040	0.000	1	115.0040	0.000	1	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[3]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH){1|C<3>,1|S<4>,5|H<1>}	H(C[3]C[3,6]2H)	117.7200	0.006	2	117.7200	0.000	2	117.7200	0.000	2	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2{1|C<3>,1|C<4>,1|W<7>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|H<1>,1|O<1>,1|W<7>}	H(C[3]C[3,6]2H)	117.8605	0.062	2	117.8605	0.004	2	117.7607	0.010	9	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)2(H)2{1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,2|H<1>}	H(C[3]C[3,6]2H)	117.6960	0.000	1	117.6960	0.000	1	117.7607	0.010	9	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(H)2	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6]C)2(H)2{1|C<3>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|C<3>,1|H<1>,1|S<4>}	H(C[3]C[3,6]2H)	117.8210	0.020	2	117.8210	0.000	2	117.7607	0.010	9	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|C<4>,1|O<1>,1|S<4>,2|C<3>}	H(C[3]C[3,6]2H)	117.6185	0.030	2	117.6968	0.009	4	117.7607	0.010	9	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]C)(H)2{1|N<3>,3|C<3>,4|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]HH)(C[6]N[6]HH)(CH3){1|O<2>,2|H<1>,3|C<3>}	H(C[3]C[3,6]2H)	117.7750	0.030	2	117.6968	0.009	4	117.7607	0.010	9	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[5,5,6]-4:C[3,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,6]C[5,5,6]C[3,6]C)(C[3,6]C[3,6]C[6]C)(H)2	C[3,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(CH3)	H(C[3]C[3,6]2H)	C[3](C[3,6]C[5,5,6]C[3,6]C)(C[3,6]C[3,6]C[6]C)(H)2{1|O<1>,1|O<2>,3|C<4>}	C[3,6](C[5,5,6]C[5,5,6]C[5]O[5])(C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(CH3){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	H(C[3]C[3,6]2H)	117.6330	0.000	1	117.6330	0.000	1	117.6330	0.000	1	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:H-1:I-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO)	H(C[3]C[3,6]2I)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HI)(C[6]C[6]HH)(CCHO){1|C<4>,4|H<1>}	H(C[3]C[3,6]2I)	113.1590	0.000	1	113.1590	0.000	1	113.1590	0.000	1	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	H(C[3]C[3,6]C[3]H)	117.7225	0.015	2	117.7293	0.000	6	117.7760	0.004	19	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,1|H<1>,1|O<1>}	H(C[3]C[3,6]C[3]H)	117.7460	0.013	2	117.7293	0.000	6	117.7760	0.004	19	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	C[3,6](C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.7195	0.033	2	117.7293	0.000	6	117.7760	0.004	19	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]FF)(H)2	C[3,6](C[3]C[3]FF)(C[3]C[3]HH)(C[6]C[6]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]FF)(H)2{2|C<4>,4|H<1>}	C[3,6](C[3]C[3]FF)(C[3]C[3]HH)(C[6]C[6]HH)2{1|C<4>,4|H<1>}	H(C[3]C[3,6]C[3]H)	117.9710	0.000	1	117.9710	0.000	1	117.7760	0.004	19	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[3]C[3]HH)2(C[6]C[6]CO)(C[6]C[6]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C[3,6](C[3]C[3]HH)2(C[6]C[6]CO)(C[6]C[6]HH){1|O<2>,2|C<4>,2|H<1>}	H(C[3]C[3,6]C[3]H)	117.7452	0.053	4	117.7452	0.003	4	117.7760	0.004	19	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[3]C[3]HH)2(C[6]O[6]HH)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{2|O<2>,4|H<1>}	C[3,6](C[3]C[3]HH)2(C[6]O[6]HH)2{1|C<4>}	H(C[3]C[3,6]C[3]H)	117.8020	0.030	8	117.8020	0.001	8	117.7760	0.004	19	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH){1|C<4>,1|O<2>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.6745	0.011	2	117.6943	0.010	10	117.7234	0.009	15	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	C[3,6](C[6]C[3,6]CH)(C[3]C[3]CC)(C[3]C[3]HH)(C[6]C[6]HH){2|C<4>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.6993	0.115	8	117.6943	0.010	10	117.7234	0.009	15	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3,6](C[6]C[5,6]HH)(C[3]C[3]HH)2(C[6]C[6]CH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[3,6](C[6]C[5,6]HH)(C[3]C[3]HH)2(C[6]C[6]CH){1|C<3>,3|C<4>}	H(C[3]C[3,6]C[3]H)	117.7816	0.025	5	117.7816	0.001	5	117.7234	0.009	15	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[6]-4:C[6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2	C[3,6](C[6]C[6,6]HH)2(C[3]C[3]Cl2)(C[3]C[3]HH)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2{2|C<4>,4|H<1>}	C[3,6](C[6]C[6,6]HH)2(C[3]C[3]Cl2)(C[3]C[3]HH){1|H<1>,4|C<4>}	H(C[3]C[3,6]C[3]H)	117.7777	0.056	3	117.7777	0.003	3	117.7777	0.003	3	117.5858	1.387	57	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:2:1:	3:3:4:4:	4:	C[3,6]-4:C[3]-4:C-2:H-1:	N[6]-3:N[6]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H)	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]CH)2	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H){4|C<3>}	C[3,6](N[6]C[6a]C[6])2(C[3]C[3]CH)2{1|C<4>,2|O<1>,4|C<3>}	H(C[3]C[3,6]C[3]C)	113.9325	0.663	2	113.9325	0.439	2	113.9325	0.439	2	113.9325	0.439	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:2:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:O-2:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HH)	H(C[3]C[3,6]C[3]O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,6]C[3]O)	116.5980	0.000	1	116.5980	0.000	1	116.5980	0.000	1	116.5980	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:2:1:	4:3:3:2:	4:	C[3,6]-4:C[5]-4:O[3]-2:H-1:	C[3]-4:C[6]-3:C[6]-3:O[3]-2:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(C[5]C[5]O[5]C)(O[3]C[3,6])(H)	C[3,6](C[3]C[5]O[3]H)(C[6]C[6]C)(C[6]C[6]H)(O[3]C[3])	H(C[3]C[3,6]C[5]O[3])	C[3](C[3,6]C[6]2O[3])(C[5]C[5]O[5]C)(O[3]C[3,6])(H){2|C<4>,3|C<3>,3|H<1>}	C[3,6](C[3]C[5]O[3]H)(C[6]C[6]C)(C[6]C[6]H)(O[3]C[3]){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3]C[3,6]C[5]O[3])	114.4110	0.000	1	114.4110	0.000	1	114.4110	0.000	1	114.4110	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:2:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C[6]-4:O[6]-2:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H)	C[3,6](C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HO)(O[6]C[6])	H(C[3]C[3,6]C[3]O)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[3]C[3]HH)(C[3]C[3]HO)(C[6]C[6]HO)(O[6]C[6]){1|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3,6]C[3]O)	117.5440	0.000	1	117.5440	0.000	1	117.5440	0.000	1	117.5440	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:B[5]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]B[5]H)(H)	H(C[3]C[3,6]2B[5])	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]B[5]H)(H){1|H<1>,1|O<1>,2|C<3>,3|O<2>}	H(C[3]C[3,6]2B[5])	113.5940	0.000	1	113.5940	0.000	1	113.5940	0.000	1	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|Cl<1>,1|N<3>,2|N<2>}	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|Cl<1>,1|N<2>,2|C<3>}	H(C[3]C[3,6]2C)	114.7300	0.187	2	114.7300	0.035	2	114.7300	0.035	2	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,6]2C)	112.3520	0.000	1	112.3520	0.000	1	116.0451	5.286	8	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,6]2C)	115.6710	0.000	1	116.4860	1.328	2	116.0451	5.286	8	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|N<3>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|H<1>,1|N<3>,3|C<3>}	H(C[3]C[3,6]2C)	117.3010	0.000	1	116.4860	1.328	2	116.0451	5.286	8	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|F<1>,1|H<1>,3|C<3>}	H(C[3]C[3,6]2C)	118.1115	0.453	2	118.2283	0.144	3	116.0451	5.286	8	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(H){1|H<1>,1|O<2>,3|C<3>}	H(C[3]C[3,6]2C)	118.4620	0.000	1	118.2283	0.144	3	116.0451	5.286	8	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N)(C[3]C[3,6]CH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H){1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]N)(C[3]C[3,6]CH)(H){1|N<2>,2|C<3>,2|H<1>}	H(C[3]C[3,6]2C)	114.1760	0.266	2	114.1760	0.071	2	116.0451	5.286	8	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(H)	H(C[3]C[3,6]2C[6])	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	H(C[3]C[3,6]2C[6])	116.8810	0.000	1	116.8810	0.000	1	116.8810	0.000	1	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[3,6](C[5a,6]N[5a,6]N[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){6|C<3>}	H(C[3]C[3,6]2C[6a])	115.9400	0.000	1	115.9400	0.000	1	115.9400	0.000	1	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	H(C[3]C[3,6]2C[6a])	115.9440	0.000	1	115.9440	0.000	1	115.7837	0.020	3	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[6,6a]C[3,6]H)2(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(H){1|H<1>,6|C<3>}	H(C[3]C[3,6]2C[6a])	115.7035	0.037	2	115.7035	0.001	2	115.7837	0.020	3	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3]-4:C[3,6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,4|C<3>,4|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(H){1|C<4>,3|H<1>,4|C<3>}	H(C[3]C[3,6]2C[6a])	114.4645	0.754	2	114.4645	0.569	2	114.4645	0.569	2	115.5842	2.894	18	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:3:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO){1|O<2>,2|C<3>,3|H<1>}	H(C[3]C[3,6]2C)	116.6050	0.000	1	116.6050	0.000	1	116.6050	0.000	1	114.5663	1.139	7	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:3:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[5a,6]-3:C[3,6]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6a]C[6a]2)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	C[3,6](C[5a,6]C[5a,6]C[5a])(C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6a]C[6a]2){1|N<3>,3|H<1>,7|C<3>}	H(C[3]C[3,6]2C[6a])	113.8050	0.000	1	113.8050	0.000	1	113.8050	0.000	1	114.5663	1.139	7	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:3:	4:	C[3,6]-4:C[3]-4:C-3:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H){1|H<1>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H){2|H<1>,5|C<3>}	H(C[3]C[3,6]C[3]C)	114.9890	0.120	2	114.9890	0.014	2	114.9890	0.014	2	114.5663	1.139	7	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){3|H<1>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H){2|H<1>,5|C<3>}	H(C[3]C[3,6]C[6a]C[3])	113.9355	0.435	2	113.9355	0.189	2	113.8587	0.112	3	114.5663	1.139	7	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[6,6a]-3:C[3]-4:C[3]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]O[6]N)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|N<2>,1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]O[6]N){1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3,6]C[6a]C[3])	113.7050	0.000	1	113.7050	0.000	1	113.8587	0.112	3	114.5663	1.139	7	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]O[5,6]C[5]C)(C[3]C[6a]C[3]H)(C[3]C[3]HH)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(C[5,6]O[5,6]C[5]C)(C[3]C[6a]C[3]H)(C[3]C[3]HH){2|C<4>,2|H<1>,5|C<3>}	H(C[3]C[3,6]C[6a]C[3])	112.9570	0.000	1	112.9570	0.000	1	112.9570	0.000	1	112.9570	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:3:3:4:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:N[6]-3:N[6]-3:C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(N[6]C[6a]C[6])2(C[3]C[3]HH)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[3,6](C[3]C[6a]C[3]H)(N[6]C[6a]C[6])2(C[3]C[3]HH){1|C<4>,2|O<1>,6|C<3>}	H(C[3]C[3,6]C[6a]C[3])	112.4690	0.000	1	112.4690	0.000	1	112.4690	0.000	1	112.4690	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:3:4:1:	4:	C[3,5,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,5,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H)	H(C[3]C[3,5,6]C[3,6]C[6a])	C[3](C[3,5,6]C[5,6a]C[3,6]C[5,6])(C[3,6]C[3,5,6]C[6,6a]H)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,6|C<3>}	C[3,6](C[3,5,6]C[5,6a]C[5,6]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,5,6]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,6|C<3>}	H(C[3]C[3,5,6]C[3,6]C[6a])	113.7120	0.000	1	113.7120	0.000	1	113.7120	0.000	1	113.7390	0.001	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:3:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[5a,6]C[3,6]C[6a])(C[3,6]C[6,6a]C[3,6]H)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	C[3,6](C[3,6]C[5a,6]C[6a]C[3])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[6a]H)(H){1|H<1>,8|C<3>}	H(C[3]C[3,6]2C[6a])	113.7660	0.000	1	113.7660	0.000	1	113.7660	0.000	1	113.7390	0.001	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:3:4:3:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[6,6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO){1|O<2>,3|H<1>,4|C<3>}	H(C[3]C[3,6]2C)	115.8590	0.000	1	115.8590	0.000	1	115.8590	0.000	1	115.8590	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:3:4:4:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[6]-3:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[6]C[6,6a]O)(C[3]C[3]Br2)(C[6]C[6]HH)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[6]C[6,6a]O)(C[3]C[3]Br2)(C[6]C[6]HH){2|H<1>,4|C<3>}	H(C[3]C[3,6]C[6a]C[3])	110.0200	0.000	1	110.0200	0.000	1	110.0200	0.000	1	110.0200	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:2:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:O[6]-2:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(O[6]C[6,6])(C[6]C[6]H)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){3|H<1>,4|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(O[6]C[6,6])(C[6]C[6]H){1|C<4>,1|H<1>,3|C<3>}	H(C[3]C[3,6]C[6a]C[3])	113.4320	0.000	1	113.4320	0.000	1	113.4320	0.000	1	113.4320	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:B[5]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H)	H(C[3]C[3,6]2B[5])	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(B[5]O[5]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]B[5]H)(C[6]O[6]O)(H){2|C<3>,2|O<2>}	H(C[3]C[3,6]2B[5])	113.6040	0.000	1	113.6040	0.000	1	113.6040	0.000	1	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|N<3>,3|H<1>}	H(C[3]C[3,6]2C)	115.5810	0.000	1	115.5810	0.000	1	116.5869	1.639	9	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]C)(H){1|C<3>,2|H<1>}	H(C[3]C[3,6]2C)	117.3320	0.000	1	117.3320	0.000	1	116.5869	1.639	9	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3,6]2C)	117.3240	0.000	1	117.3240	0.000	1	116.5869	1.639	9	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|Cl<1>,1|N<3>,2|N<2>}	C[3,6](C[3,6]C[5a,6]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]Cl)(H){1|N<2>,1|N<3>}	H(C[3]C[3,6]2C)	114.7015	0.145	2	114.7015	0.021	2	116.5869	1.639	9	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|N<3>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]N[6]C)(H){1|S<4>,2|C<3>}	H(C[3]C[3,6]2C)	117.3010	0.000	1	117.3010	0.000	1	116.5869	1.639	9	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(H){1|H<1>,2|C<3>}	H(C[3]C[3,6]2C)	117.4470	0.756	3	117.4470	0.572	3	116.5869	1.639	9	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:F-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]F)(F)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H){1|C<4>,1|F<1>,1|O<1>,2|H<1>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]F)(F){1|C<4>,1|F<1>,1|O<1>,2|C<3>}	H(C[3]C[3,6]2C[6a])	108.5365	5.679	2	108.5365	32.248	2	110.1445	14.582	4	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:F-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]O)(F)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6]F)2(C[6a]C[6a]2)(H){1|C<4>,1|F<1>,1|O<1>,2|H<1>,3|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]F)(C[6]C[6]O)(F){1|Cl<1>,2|F<1>,3|C<3>}	H(C[3]C[3,6]2C[6a])	111.7525	1.074	2	111.7525	1.154	2	110.1445	14.582	4	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]C)(H){1|H<1>,1|O<2>,3|C<3>}	H(C[3]C[3,6]2C[6a])	115.6970	0.000	1	115.6970	0.000	1	114.7318	1.667	4	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]H)(H){1|N<3>,2|C<3>,3|H<1>}	H(C[3]C[3,6]2C[6a])	114.4900	0.000	1	114.4900	0.000	1	114.7318	1.667	4	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]O)(H){1|H<1>,4|C<3>}	H(C[3]C[3,6]2C[6a])	113.0010	0.000	1	113.0010	0.000	1	114.7318	1.667	4	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]O[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,6]2C[6a])	115.7390	0.000	1	115.7390	0.000	1	114.7318	1.667	4	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:N-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H)	H(C[3]C[3,6]2N)	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H){1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]O)(H){1|C<4>,4|H<1>}	H(C[3]C[3,6]2N)	117.3470	0.000	1	117.3470	0.000	1	117.3470	0.000	1	114.7231	10.284	19	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:2:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-2:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|N<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]N)(CC){1|C<4>,4|H<1>}	H(C[3]C[3,6]2C)	116.8580	0.000	1	116.8580	0.000	1	116.8580	0.000	1	116.8580	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3,6]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H)	C[3,6](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6]C[6]H)2	H(C[3]C[3,5]C[3,6]C)	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3,6](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6]C[6]H)2{1|N<3>,1|O<1>,2|C<4>,3|C<3>}	H(C[3]C[3,5]C[3,6]C)	113.4380	0.000	1	113.4380	0.000	1	113.4380	0.000	1	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO){2|H<1>,3|C<4>}	H(C[3]C[3,6]2C)	114.1410	0.000	1	114.1410	0.000	1	114.1410	0.000	1	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:N-3:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H){1|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]H)(NOO){1|H<1>,2|C<3>}	H(C[3]C[3,6]2C)	114.1700	0.247	2	114.1700	0.061	2	114.1700	0.061	2	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	H(C[3]C[3,6]2C[6a])	113.1690	0.000	1	113.6955	0.554	2	113.6955	0.554	2	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6a]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|O<2>,5|C<3>,5|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	H(C[3]C[3,6]2C[6a])	114.2220	0.000	1	113.6955	0.554	2	113.6955	0.554	2	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|N<3>,2|O<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CC)(C[6]N[6]O)2{2|C<4>,3|C<3>}	H(C[3]C[3,6]C[6a]C[3])	112.2650	0.602	2	112.2650	0.363	2	113.1047	0.758	8	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){4|C<3>,4|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2{2|C<4>,3|C<3>}	H(C[3]C[3,6]C[6a]C[3])	113.8750	0.466	3	113.8750	0.217	3	113.1047	0.758	8	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]O)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]O)2{1|C<4>,2|C<3>,4|H<1>}	H(C[3]C[3,6]C[6a]C[3])	113.6760	0.000	1	113.6760	0.000	1	113.1047	0.758	8	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|O<1>,2|O<2>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2{1|C<4>,2|C<3>}	H(C[3]C[3,6]C[6a]C[3])	112.5035	0.515	2	112.5035	0.266	2	113.1047	0.758	8	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-3:N[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]O)(N[6]C[6]C)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]O)(N[6]C[6]C){1|O<1>,2|C<3>,2|C<4>}	H(C[3]C[3,6]C[6a]C[3])	133.1900	0.000	1	133.1900	0.000	1	133.1900	0.000	1	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H){2|C<3>,2|O<1>,2|O<2>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2{1|C<4>,2|C<3>}	H(C[3]C[3,6]C[3]C)	113.2990	0.000	1	113.2990	0.000	1	114.4640	0.585	5	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2{2|C<4>,3|C<3>}	H(C[3]C[3,6]C[3]C)	114.6080	0.000	1	114.6080	0.000	1	114.4640	0.585	5	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]O)2	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H){2|C<3>,2|C<4>,2|O<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]O)2{1|C<4>,2|C<3>,4|H<1>}	H(C[3]C[3,6]C[3]C)	115.4400	0.000	1	115.4400	0.000	1	114.4640	0.585	5	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H){2|H<1>,4|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2{2|C<4>,3|C<3>}	H(C[3]C[3,6]C[3]C)	114.4290	0.000	1	114.4290	0.000	1	114.4640	0.585	5	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H){2|H<1>,4|C<3>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]C[6]H)2{2|C<4>,3|C<3>}	H(C[3]C[3,6]C[3]C)	114.5440	0.000	1	114.5440	0.000	1	114.4640	0.585	5	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:N[6]-3:N[6]-3:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)2(N[6]C[6a]C[6])2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	C[3,6](C[3]C[6a]C[3]H)2(N[6]C[6a]C[6])2{1|C<4>,2|O<1>,8|C<3>}	H(C[3]C[3,6]C[6a]C[3])	110.8110	0.548	4	110.8110	0.301	4	110.8110	0.301	4	114.0376	18.527	24	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-3:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]O)(CH3)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]O)(CH3){1|C<4>,1|S<4>,2|H<1>}	H(C[3]C[3,6]2C)	117.0890	0.000	1	117.0890	0.000	1	117.0890	0.000	1	116.4735	0.758	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:3:4:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H)	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6a]C[6a]2)(C[6]O[6]HH)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6a]C[6a]2)(C[6]O[6]HH){2|H<1>,4|C<3>}	H(C[3]C[3,6]2C)	115.8580	0.000	1	115.8580	0.000	1	115.8580	0.000	1	116.4735	0.758	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]2H)2(COO)(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]C)(C[3]C[3,6]CH)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3]C[3,6]2C)	117.4730	0.000	1	117.4730	0.000	1	116.6705	1.288	2	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]2H)2(COO)(H)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(C[3]C[3,6]CH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3,6]2C)	115.8680	0.000	1	115.8680	0.000	1	116.6705	1.288	2	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H){2|C<4>,3|H<1>}	H(C[3]C[3,6]2C)	113.4140	0.000	1	113.4140	0.000	1	115.9038	1.809	10	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	H(C[3]C[3,6]2C)	114.1150	0.000	1	114.1150	0.000	1	115.9038	1.809	10	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|H<1>}	H(C[3]C[3,6]2C)	117.0810	0.000	1	116.6067	0.467	3	115.9038	1.809	10	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|N<2>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|N<2>,2|H<1>}	H(C[3]C[3,6]2C)	116.9160	0.000	1	116.6067	0.467	3	115.9038	1.809	10	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,3|H<1>}	H(C[3]C[3,6]2C)	115.8230	0.000	1	116.6067	0.467	3	115.9038	1.809	10	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]N[6]HH)(H){1|C<3>,1|H<1>,1|S<4>}	H(C[3]C[3,6]2C)	115.5770	0.000	1	115.5770	0.000	1	115.9038	1.809	10	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){2|C<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3]C[3,6]2C)	117.1830	0.007	2	117.1830	0.000	2	115.9038	1.809	10	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]C)(C[3]C[3,6]CH)(C[6]O[6]HH)(H){2|C<3>}	H(C[3]C[3,6]2C)	116.6080	0.000	1	116.6080	0.000	1	115.9038	1.809	10	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3,6]2C)	115.1380	0.000	1	115.1380	0.000	1	115.9038	1.809	10	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C[6])	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6a]N[6])(H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(H){1|N<2>,2|H<1>,3|C<3>}	H(C[3]C[3,6]2C[6])	116.8870	0.000	1	116.8870	0.000	1	116.8870	0.000	1	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]CH)(H){1|H<1>,5|C<3>}	H(C[3]C[3,6]2C[6a])	113.1470	0.000	1	113.1470	0.000	1	114.0860	0.580	4	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|O<2>,5|C<3>,5|H<1>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(C[6]O[6]HH)(H){1|H<1>,5|C<3>}	H(C[3]C[3,6]2C[6a])	114.2230	0.000	1	114.2230	0.000	1	114.0860	0.580	4	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|C<4>,4|C<3>,4|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[6a]H)(C[6]C[6]HH)(H){2|H<1>,4|C<3>}	H(C[3]C[3,6]2C[6a])	114.4870	0.720	2	114.4870	0.518	2	114.0860	0.580	4	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]C)(C[6]C[6]HH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(C[3]C[3,6]2C[6a])	112.3690	1.549	2	112.3690	2.398	2	113.7330	3.554	4	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(C[3]C[3,6]2C[6a])	115.7380	0.000	1	115.7380	0.000	1	113.7330	3.554	4	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(H){1|N<3>,3|C<3>,5|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]N[6]HH)(H){1|H<1>,1|S<4>,3|C<3>}	H(C[3]C[3,6]2C[6a])	114.4560	0.000	1	114.4560	0.000	1	113.7330	3.554	4	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:N-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2N)	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H){1|O<1>,2|C<4>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HN)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>}	H(C[3]C[3,6]2N)	117.3400	0.000	1	117.3400	0.000	1	117.3400	0.000	1	115.3583	2.843	22	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:2:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-2:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]HO)(CC)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]HO)(CC){1|C<4>,4|H<1>}	H(C[3]C[3,6]2C)	115.8610	0.000	1	115.8610	0.000	1	115.8610	0.000	1	115.8610	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]O)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	H(C[3]C[3,6]C[6a]C[3])	113.8620	0.000	1	113.8620	0.000	1	113.5413	0.126	3	113.5413	0.126	3	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]O[6]O)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]CH)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,6]C[6a]C[3])	113.1590	0.000	1	113.1590	0.000	1	113.5413	0.126	3	113.5413	0.126	3	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]HH)(C[6]O[6]O)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]HH)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,6]C[6a]C[3])	113.6030	0.000	1	113.6030	0.000	1	113.5413	0.126	3	113.5413	0.126	3	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(CHHO)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){2|C<4>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[5,6]HH)(CHHO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3]C[3,6]2C)	113.4170	0.000	1	113.4170	0.000	1	112.8895	0.557	2	112.6516	0.823	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(C[6]C[6]HH)(CCHH){2|C<3>,2|H<1>}	H(C[3]C[3,6]2C)	112.3620	0.000	1	112.3620	0.000	1	112.8895	0.557	2	112.6516	0.823	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H)	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH)	H(C[3]C[3,6]2C[6a])	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	C[3,6](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]H)(C[6]C[6]HN)(CCHH){1|C<4>,2|C<3>,4|H<1>}	H(C[3]C[3,6]2C[6a])	112.3820	1.573	2	112.3820	2.473	2	112.3820	2.473	2	112.6516	0.823	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:3:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H)	C[3,6](C[3]C[3]CH)(C[3]C[3]HS)(C[6]C[6]HH)2	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H){2|C<4>,4|H<1>}	C[3,6](C[3]C[3]CH)(C[3]C[3]HS)(C[6]C[6]HH)2{1|C<4>,4|H<1>}	H(C[3]C[3,6]C[3]C)	112.7150	0.000	1	112.7150	0.000	1	112.7150	0.000	1	112.6516	0.823	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	2:4:4:4:	4:	C[3,6]-4:C[3]-4:C-4:H-1:	O[6]-2:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3,6](O[6]C[6,6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH)	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[3,6](O[6]C[6,6a])(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HH){2|C<3>,2|H<1>}	H(C[3]C[3,6]C[3]C)	114.3690	0.000	1	114.3690	0.000	1	114.3690	0.000	1	114.3690	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	3:4:4:3:	4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[6,6]-3:C[3,6]-4:C[3]-4:C[6a]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H)	C[3,6](C[6,6]C[6,6]C[6])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6a]C[6a]2)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[3,6](C[6,6]C[6,6]C[6])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	H(C[3]C[3,6]2C)	114.8670	0.000	1	114.8670	0.000	1	114.8670	0.000	1	114.8670	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	3:4:4:4:	4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[6]-3:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H)	C[3,6](C[6]C[6,6a]O)(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HO)	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,6](C[6]C[6,6a]O)(C[3]C[3]CH)(C[3]C[3]HH)(C[6]C[6]HO){1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3,6]C[3]C)	112.7060	0.000	1	112.7060	0.000	1	112.7060	0.000	1	112.7060	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:3:4:1:	4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H){1|H<1>,2|C<4>,4|C<3>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(H){2|C<4>,2|H<1>,4|C<3>}	H(C[3]C[3,6]2C)	113.5390	0.000	1	113.5390	0.000	1	113.5390	0.000	1	114.5242	0.575	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:3:4:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[6,6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[3]H)(H)	H(C[3]C[3,6]2C[3])	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H){3|H<1>,7|C<3>}	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]C[3]H)(H){2|C<4>,3|H<1>,5|C<3>}	H(C[3]C[3,6]2C[3])	114.7705	0.602	4	114.7705	0.362	4	114.7705	0.362	4	114.5242	0.575	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:3:4:4:	4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[6a]-3:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6a]C[6a,6a]C[6a])(C[3]C[3,6]CH)(C[6]C[6]CH)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(CC[6a]HH)(H){1|H<1>,2|C<4>,4|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[6a]C[6a,6a]C[6a])(C[3]C[3,6]CH)(C[6]C[6]CH){3|H<1>,5|C<3>}	H(C[3]C[3,6]2C)	113.5320	0.000	1	113.5320	0.000	1	113.5320	0.000	1	113.5320	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:2:3:	4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[3]-4:S[6]-2:N-3:	C[3]-4:	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H)	C[3,6](C[3,6]C[3]P[6]C)(C[3]C[3,6]CH)(S[6]C[6,6a])(NCC)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H){4|C<3>}	C[3,6](C[3,6]C[3]P[6]C)(C[3]C[3,6]CH)(S[6]C[6,6a])(NCC){4|C<3>}	H(C[3]C[3,6]2C)	114.7570	0.000	1	114.7570	0.000	1	114.7570	0.000	1	114.7570	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H)	H(C[3]C[3,6]2C[6])	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H){1|C<3>,4|H<1>,6|C<4>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]C[6]H)(C[6]C[6]C)(H){3|C<4>,4|H<1>}	H(C[3]C[3,6]2C[6])	112.5460	0.000	1	112.5460	0.000	1	112.5460	0.000	1	111.3250	1.118	3	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3,6]-4:P-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(PC3)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H)	H(C[3]C[3,6]2P)	C[3](C[3,6]C[3,6]C[6]H)2(PC3)(H){2|C<3>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HP)(C[6]C[6]H)(H){1|C<3>,2|H<1>}	H(C[3]C[3,6]2P)	110.7145	0.026	2	110.7145	0.001	2	110.7145	0.001	2	111.3250	1.118	3	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:3:2:	4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[6]-3:N[6]-2:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6])	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|O<1>,1|O<2>}	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6]){1|C<4>,1|O<2>}	H(C[3]C[3,6]C[3]C)	114.6700	0.000	1	114.6700	0.000	1	115.0980	0.366	2	115.0980	0.366	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:3:2:	4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[6]-3:N[6]-2:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H)	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6])	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H){1|C<3>,1|O<1>,1|O<2>}	C[3,6](C[3]C[3]CH)(C[3]C[3]HH)(C[6]O[6]O)(N[6]C[6]){1|C<4>,1|O<2>}	H(C[3]C[3,6]C[3]C)	115.5260	0.000	1	115.5260	0.000	1	115.0980	0.366	2	115.0980	0.366	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6]-3:S-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]O[6]O)(SC[6a]O)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]O[6]O)(SC[6a]O){1|C<4>,2|H<1>}	H(C[3]C[3,6]2C)	114.3790	0.000	1	114.3790	0.000	1	114.3790	0.000	1	114.2952	1.226	6	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:C[6]-3:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H)	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]H)	H(C[3]C[3,6]2C[3])	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H){3|H<1>,7|C<3>}	C[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(C[6]C[6]H){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	H(C[3]C[3,6]2C[3])	114.7782	0.612	4	114.7782	0.374	4	114.7782	0.374	4	114.2952	1.226	6	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3,6]-4:C-4:H-1:	C[3]-4:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H)	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H){2|C<3>,2|O<1>,2|O<2>}	C[3,6](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]O[6]O)2{1|C<4>,2|C<3>}	H(C[3]C[3,6]C[3]C)	112.2790	0.000	1	112.2790	0.000	1	112.2790	0.000	1	114.2952	1.226	6	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H)	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6,6]C[6a])(C[3,6]C[3,6]C[6]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[6,6]C[6a]C[3])(C[3]C[3,6]CH)(C[6]O[6]HH)(H){1|C<4>,3|C<3>}	H(C[3]C[3,6]2C)	114.8600	0.000	1	114.8600	0.000	1	114.8197	0.147	3	114.8197	0.147	3	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,3|C<3>}	H(C[3]C[3,6]2C)	115.1810	0.000	1	115.1810	0.000	1	114.8197	0.147	3	114.8197	0.147	3	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(CH3)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]CH)(C[6]C[6]HH)(H){1|O<1>,1|O<2>,2|H<1>}	H(C[3]C[3,6]2C)	114.4180	0.000	1	114.4180	0.000	1	114.8197	0.147	3	114.8197	0.147	3	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:4:2:	4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:O[6]-2:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3,6](C[6]C[6,6]HO)(C[3]C[3]CH)(C[3]C[3]HH)(O[6]C[6])	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3,6](C[6]C[6,6]HO)(C[3]C[3]CH)(C[3]C[3]HH)(O[6]C[6]){1|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3,6]C[3]C)	111.2710	0.000	1	111.2710	0.000	1	111.2710	0.000	1	111.2710	0.000	1	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CClHH)(H){1|C<4>,2|H<1>,3|C<3>}	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]C[6]C)(C[3]C[3,6]CH)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(C[3]C[3,6]2C)	115.2200	0.000	1	115.2200	0.000	1	115.2200	0.000	1	114.0806	1.387	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:C-4:H-1:	P[6]-4:C[3,6]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H)	C[3,6](P[6]C[6,6a]C[6a]2)(C[3,6]C[3]S[6]N)(C[3]C[3,6]CH)(CCHH)	H(C[3]C[3,6]2C)	C[3](C[3,6]C[3,6]P[6]C)(C[3,6]C[3,6]S[6]N)(CCHH)(H){4|C<3>}	C[3,6](P[6]C[6,6a]C[6a]2)(C[3,6]C[3]S[6]N)(C[3]C[3,6]CH)(CCHH){6|C<3>}	H(C[3]C[3,6]2C)	115.3260	0.000	1	115.3260	0.000	1	115.3260	0.000	1	114.0806	1.387	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3,6]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3)	H(C[3]C[3,6]2C[6])	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(C[6]C[6,6]C[6]H)(H){1|C<3>,4|H<1>,6|C<4>}	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C[6]H)(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	H(C[3]C[3,6]2C[6])	112.5550	0.000	1	112.5550	0.000	1	112.5550	0.000	1	114.0806	1.387	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:C[3]-4:H-1:	C[3,6]-4:C[3]-4:C[3]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH)	H(C[3]C[3,6]C[3]2)	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[3]C[3]2H)(C[6]N[6]HH){1|C<3>,1|S<4>,5|H<1>}	H(C[3]C[3,6]C[3]2)	113.6300	0.000	1	113.6300	0.000	1	113.6300	0.000	1	114.0806	1.387	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	4:4:4:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C[6]-4:C[6]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H)	C[3,6](C[3]C[3]CH)(C[3]C[3]HS)(C[6]C[6]HH)2	H(C[3]C[3,6]C[3]S)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H){2|C<4>,4|H<1>}	C[3,6](C[3]C[3]CH)(C[3]C[3]HS)(C[6]C[6]HH)2{1|C<4>,4|H<1>}	H(C[3]C[3,6]C[3]S)	113.6720	0.000	1	113.6720	0.000	1	113.6720	0.000	1	114.0806	1.387	5	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3,6]	H	6:4:1:1:	6:4:3:3:	4:	Nb[3,4]-6:C[3,6]-4:H-1:H-1:	Nb[3,4]-6:C[3]-4:C[6]-3:C[6]-3:	C[3]-4:	C[3](Nb[3,4]C[3,6]N[4]2CN)(C[3,6]Nb[3,4]C[6]2)(H)2	C[3,6](Nb[3,4]C[3]N[4]2CN)(C[3]Nb[3,4]HH)(C[6]C[6]H)2	H(C[3]Nb[3,4]C[3,6]H)	C[3](Nb[3,4]C[3,6]N[4]2CN)(C[3,6]Nb[3,4]C[6]2)(H)2{1|C<4>,2|H<1>,4|C<3>}	C[3,6](Nb[3,4]C[3]N[4]2CN)(C[3]Nb[3,4]HH)(C[6]C[6]H)2{1|C<4>,2|H<1>,3|C<3>}	H(C[3]Nb[3,4]C[3,6]H)	114.0070	0.010	2	114.0070	0.000	2	114.0070	0.000	2	114.0070	0.000	2	116.6658	4.815	527	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:3:4:1:	4:3:1:1:	4:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](N[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]HH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(H)2	H(C[3]C[6a]C[3]N[3])	C[3](N[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(H)2{4|C<3>}	H(C[3]C[6a]C[3]N[3])	114.9170	0.000	1	114.9170	0.000	1	114.9170	0.000	1	114.9170	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:3:4:1:	4:3:3:1:	4:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H)	H(C[3]C[6a]C[3]N[3])	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H){2|C<3>,2|C<4>,3|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H){1|H<1>,2|C<3>,2|C<4>}	H(C[3]C[6a]C[3]N[3])	114.8610	0.000	1	114.8610	0.000	1	114.7800	0.013	2	114.7800	0.013	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:3:4:1:	4:3:3:1:	4:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H)	H(C[3]C[6a]C[3]N[3])	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H){1|Cl<1>,1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H){1|H<1>,2|C<3>,2|C<4>}	H(C[3]C[6a]C[3]N[3])	114.6990	0.000	1	114.6990	0.000	1	114.7800	0.013	2	114.7800	0.013	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:3:4:1:	4:3:4:1:	4:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](N[3]N[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H)	H(C[3]C[6a]C[3]N[3])	C[3](N[3]N[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H){4|C<3>}	H(C[3]C[6a]C[3]N[3])	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:1:1:	3:4:4:1:	4:	N[3]-3:C[3]-4:H-1:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C[3]-4:	C[3](N[3]C[3]C[5])(C[3]N[3]CH)(H)2	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H)	H(C[3]C[3]N[3]H)	C[3](N[3]C[3]C[5])(C[3]N[3]CH)(H)2{1|H<1>,2|C<3>}	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H){1|H<1>,2|C<3>}	H(C[3]C[3]N[3]H)	117.8555	0.006	2	117.8555	0.000	2	117.8555	0.000	2	117.8555	0.000	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:1:1:	3:4:4:3:	4:	N[3]-3:C[3]-4:H-1:H-1:	N[3]-3:C[3]-4:C-4:C-3:	C[3]-4:	C[3](N[3]C[3]N[5])(C[3]N[3]CC)(H)2	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO)	H(C[3]C[3]N[3]H)	C[3](N[3]C[3]N[5])(C[3]N[3]CC)(H)2{2|C<3>}	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO){2|C<3>}	H(C[3]C[3]N[3]H)	117.6380	0.035	2	117.6380	0.001	2	117.6380	0.001	2	117.6380	0.001	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:1:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[6a]C[5,6a]C[6a])(C[3]O[3]HH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(H)2	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[5,6a]C[6a])(C[3]O[3]HH)(O[3]C[3])(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(H)2{2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.1630	0.000	1	115.1630	0.000	1	115.1630	0.000	1	115.1630	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a,6a]C[6a])(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	114.9270	0.000	1	114.9270	0.000	1	115.1726	1.297	23	115.1726	1.297	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	116.3395	0.070	2	115.4055	2.157	13	115.1726	1.297	23	115.1726	1.297	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|F<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.5680	0.000	1	115.4055	2.157	13	115.1726	1.297	23	115.1726	1.297	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,1|N<3>,2|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	116.3350	0.000	1	115.4055	2.157	13	115.1726	1.297	23	115.1726	1.297	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,1|O<2>,2|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.6232	0.295	4	115.4055	2.157	13	115.1726	1.297	23	115.1726	1.297	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	114.6394	2.228	5	115.4055	2.157	13	115.1726	1.297	23	115.1726	1.297	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|Br<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	114.8740	0.000	1	114.8439	0.144	8	115.1726	1.297	23	115.1726	1.297	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|Cl<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	114.7590	0.000	1	114.8439	0.144	8	115.1726	1.297	23	115.1726	1.297	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	114.8530	0.447	6	114.8439	0.144	8	115.1726	1.297	23	115.1726	1.297	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.0200	0.000	1	115.0200	0.000	1	115.1726	1.297	23	115.1726	1.297	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:2:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.6400	0.000	1	115.6400	0.000	1	115.7105	0.010	2	115.6405	1.824	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:2:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.7810	0.000	1	115.7810	0.000	1	115.7105	0.010	2	115.6405	1.824	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:2:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:S-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3])	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3]){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.5705	2.333	2	115.5705	5.442	2	115.5705	5.442	2	115.6405	1.824	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:3:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2{2|C<3>}	H(C[3]C[6a]C[3]O[3])	117.0335	0.380	2	117.0335	0.144	2	117.0335	0.144	2	116.0703	2.855	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:3:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:N-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CN)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CN)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC){2|C<3>}	H(C[3]C[6a]C[3]O[3])	114.1440	0.000	1	114.1440	0.000	1	114.1440	0.000	1	116.0703	2.855	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:3:4:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:C-4:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.6940	0.000	1	115.6940	0.000	1	115.6940	0.000	1	115.6940	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:4:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHH)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHH)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	116.3140	0.000	1	116.3140	0.000	1	115.1726	0.828	9	115.1726	0.828	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:4:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.2035	0.276	2	115.2035	0.076	2	115.1726	0.828	9	115.1726	0.828	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:4:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[5]HH)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[5]HH)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.0800	0.162	3	115.0800	0.026	3	115.1726	0.828	9	115.1726	0.828	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:4:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CF3)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CF3)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	116.0380	0.000	1	116.0380	0.000	1	115.1726	0.828	9	115.1726	0.828	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:4:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHO)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHO)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.4620	0.000	1	115.4620	0.000	1	115.1726	0.828	9	115.1726	0.828	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:4:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHOP)(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHOP)(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	113.0920	0.000	1	113.0920	0.000	1	115.1726	0.828	9	115.1726	0.828	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:4:2:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHN)(CN)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHN)(CN){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.2060	0.000	1	115.2060	0.000	1	115.2060	0.000	1	115.2060	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:4:3:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:N-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CN)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3)(NOO)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CN)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3)(NOO){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.6240	0.000	1	115.6240	0.000	1	115.6240	0.000	1	115.3647	0.053	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:4:3:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:S-4:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.2350	0.068	2	115.2350	0.005	2	115.2350	0.005	2	115.3647	0.053	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:2:4:4:	4:	C[5a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[5a]C[5a]O[5a])(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	H(C[3]C[5a]C[3]O[3])	C[3](C[5a]C[5a]O[5a])(C[3]O[3]CC)(O[3]C[3])(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<3>,1|O<2>}	H(C[3]C[5a]C[3]O[3])	115.3043	0.559	3	115.3043	0.312	3	115.3043	0.312	3	115.3043	0.312	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:2:1:	4:4:2:1:	4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H){2|C<3>}	H(C[3]C[6a]C[3]O[3])	114.4260	0.000	1	114.4260	0.000	1	114.4260	0.000	1	114.4260	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	3:4:3:1:	4:	N[3]-3:C[3]-4:C-3:H-1:	N[3]-3:C[3]-4:C-3:H-1:	C[3]-4:	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H)	H(C[3]C[3]N[3]C)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H){2|C<3>}	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H){2|C<3>}	H(C[3]C[3]N[3]C)	116.4845	1.056	2	116.4845	1.115	2	116.4845	1.115	2	113.7985	10.192	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	3:4:3:1:	4:	Nb[11x3]-3:C[3]-4:C[6a]-3:H-1:	Nb[11x3]-3:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](Nb[11x3]C[3,3,5]10C[3]H)(C[3]Nb[11x3]C[6a]H)(C[6a]C[6a]2)(H)	C[3](Nb[11x3]C[3,3,5]10C[3]H)(C[3]Nb[11x3]C[6a]H)(C[6a]C[6a]2)(H)	H(C[3]Nb[11x3]C[6a]C[3])	C[3](Nb[11x3]C[3,3,5]10C[3]H)(C[3]Nb[11x3]C[6a]H)(C[6a]C[6a]2)(H){10|H<1>,2|Si<4>,4|C<3>}	C[3](Nb[11x3]C[3,3,5]10C[3]H)(C[3]Nb[11x3]C[6a]H)(C[6a]C[6a]2)(H){10|H<1>,2|Si<4>,4|C<3>}	H(C[3]Nb[11x3]C[6a]C[3])	111.1125	0.777	2	111.1125	0.604	2	111.1125	0.604	2	113.7985	10.192	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	3:4:4:1:	4:	N[3]-3:C[3]-4:C-3:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C[3]-4:	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H)	H(C[3]C[3]N[3]C)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H){2|C<3>}	H(C[3]C[3]N[3]C)	114.4710	0.000	1	114.4710	0.000	1	113.8970	0.659	2	113.8970	0.659	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	3:4:4:1:	4:	N[3]-3:C[3]-4:C-3:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C[3]-4:	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H)	H(C[3]C[3]N[3]C)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H){2|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H){2|C<3>}	H(C[3]C[3]N[3]C)	113.3230	0.000	1	113.3230	0.000	1	113.8970	0.659	2	113.8970	0.659	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:1:1:	4:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	115.4380	0.000	1	115.4380	0.000	1	115.4380	0.000	1	115.4921	0.969	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:1:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:Cl-1:H-1:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]N[3]ClH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(Cl)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a,6a]C[6a])(C[3]N[3]ClH)(N[3]C[3]S)(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(Cl)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.9020	0.000	1	114.9020	0.000	1	114.9020	0.000	1	115.4921	0.969	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:1:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(H)2	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(H)2{2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.6390	0.000	1	114.6390	0.000	1	115.2958	0.289	13	115.4921	0.969	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:1:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2{2|C<3>}	H(C[3]C[6a]C[3]N[3])	115.3505	0.522	12	115.3505	0.272	12	115.2958	0.289	13	115.4921	0.969	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:1:1:	4:	N[5]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2	H(C[3]C[3]2N[5])	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H){1|N<2>,1|N<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2{1|C<2>,1|N<2>}	H(C[3]C[3]2N[5])	118.6880	0.000	1	118.6880	0.000	1	118.6880	0.000	1	115.4921	0.969	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:3:1:	4:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	115.4390	0.000	1	115.4390	0.000	1	115.4390	0.000	1	114.9744	0.684	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:3:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	113.3830	0.000	1	113.3830	0.000	1	114.8970	0.770	6	114.9744	0.684	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:3:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	116.0390	0.000	1	116.0390	0.000	1	114.8970	0.770	6	114.9744	0.684	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:3:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	115.2060	0.000	1	115.2060	0.000	1	114.8970	0.770	6	114.9744	0.684	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:3:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	115.2320	0.000	1	115.2320	0.000	1	114.8970	0.770	6	114.9744	0.684	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:3:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.8310	0.000	1	114.8310	0.000	1	114.8970	0.770	6	114.9744	0.684	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:3:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.6910	0.000	1	114.6910	0.000	1	114.8970	0.770	6	114.9744	0.684	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:3:3:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2{2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.3875	0.304	4	114.3875	0.093	4	114.3875	0.093	4	114.3875	0.093	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:3:4:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:C-4:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3){2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.9210	0.000	1	114.9210	0.000	1	114.9210	0.000	1	114.9210	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:4:1:	4:	C[5a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[5a]C[5a,6a]C[5a])(C[3]N[3]CH)(N[3]C[3]S)(H)	C[3](C[3]C[5a]N[3]H)(N[3]C[3]S)(CHHN)(H)	H(C[3]C[5a]C[3]N[3])	C[3](C[5a]C[5a,6a]C[5a])(C[3]N[3]CH)(N[3]C[3]S)(H){1|N<3>,3|C<3>}	C[3](C[3]C[5a]N[3]H)(N[3]C[3]S)(CHHN)(H){2|C<3>}	H(C[3]C[5a]C[3]N[3])	116.8990	0.000	1	116.8990	0.000	1	116.8990	0.000	1	114.6815	1.193	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:4:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	113.8890	0.000	1	113.8890	0.000	1	114.5815	0.152	6	114.6815	1.193	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:4:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.7285	0.110	2	114.7285	0.012	2	114.5815	0.152	6	114.6815	1.193	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:4:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.5610	0.000	1	114.5610	0.000	1	114.5815	0.152	6	114.6815	1.193	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:4:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	115.0520	0.000	1	115.0520	0.000	1	114.5815	0.152	6	114.6815	1.193	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:4:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.5300	0.000	1	114.5300	0.000	1	114.5815	0.152	6	114.6815	1.193	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:4:1:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:S-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]HS)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]HS)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H){2|C<3>}	H(C[3]C[6a]C[3]N[3])	113.0640	0.000	1	113.0640	0.000	1	113.0640	0.000	1	114.6815	1.193	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:3:1:	4:3:4:4:	4:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CH3)2	H(C[3]C[6a]C[3]N[3])	C[3](C[6a]C[6a]2)(C[3]N[3]CC)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CH3)2{2|C<3>}	H(C[3]C[6a]C[3]N[3])	115.3300	0.000	1	115.3300	0.000	1	115.3300	0.000	1	115.3300	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	3:4:1:1:	4:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H)	C[3](N[3]C[3]C[5])(C[3]N[3]CH)(H)2	H(C[3]C[3]N[3]C)	C[3](N[3]C[3]C[5])(C[3]N[3]HH)(CC[6a]2O)(H){1|H<1>,2|C<3>}	C[3](N[3]C[3]C[5])(C[3]N[3]CH)(H)2{1|H<1>,2|C<3>}	H(C[3]C[3]N[3]C)	116.5180	0.000	1	116.5180	0.000	1	116.5180	0.000	1	116.5180	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	3:4:3:1:	4:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:C-3:H-1:	C[3]-4:	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H)	H(C[3]C[3]N[3]C)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CFFS)(H){2|C<3>}	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H){2|C<3>}	H(C[3]C[3]N[3]C)	116.3970	0.000	1	116.3970	0.000	1	115.2955	2.427	2	115.2955	2.427	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	3:4:3:1:	4:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:C-3:H-1:	C[3]-4:	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H)	H(C[3]C[3]N[3]C)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHH)(H){2|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H){2|C<3>}	H(C[3]C[3]N[3]C)	114.1940	0.000	1	114.1940	0.000	1	115.2955	2.427	2	115.2955	2.427	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	3:4:4:1:	4:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C[3]-4:	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H)	H(C[3]C[3]N[3]C)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H){2|C<3>}	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(CHHO)(H){2|C<3>}	H(C[3]C[3]N[3]C)	114.4075	1.687	6	114.4075	2.847	6	114.6176	2.289	8	114.6176	2.289	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	3:4:4:1:	4:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C[3]-4:	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CH3)(H)	H(C[3]C[3]N[3]C)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H){2|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CH3)(H){2|C<3>}	H(C[3]C[3]N[3]C)	115.8520	0.000	1	115.8520	0.000	1	114.6176	2.289	8	114.6176	2.289	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	3:4:4:1:	4:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:C-4:H-1:	C[3]-4:	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CH3)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H)	H(C[3]C[3]N[3]C)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CH3)(H){2|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(H){2|C<3>}	H(C[3]C[3]N[3]C)	114.6440	0.000	1	114.6440	0.000	1	114.6176	2.289	8	114.6176	2.289	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	3:4:4:4:	4:	N[3]-3:C[3]-4:C-4:H-1:	N[3]-3:C[3]-4:C-4:C-4:	C[3]-4:	C[3](N[3]N[6a]C[3])(C[3]N[3]CC)(CH3)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3)	H(C[3]C[3]N[3]C)	C[3](N[3]N[6a]C[3])(C[3]N[3]CC)(CH3)(H){2|C<3>}	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCHO)(CH3){2|C<3>}	H(C[3]C[3]N[3]C)	114.1090	0.000	1	114.1090	0.000	1	114.1090	0.000	1	114.1090	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:3:4:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H){1|H<1>,4|C<3>}	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H){1|O<2>,2|H<1>,3|C<3>}	H(C[3]C[5a]C[3]2)	115.1150	0.000	1	115.1150	0.000	1	115.1150	0.000	1	115.1347	1.715	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:3:4:1:	4:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2C[6])	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|S<4>,4|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	H(C[3]C[3]2C[6])	116.0670	0.048	2	116.0670	0.002	2	116.0670	0.002	2	115.1347	1.715	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:3:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.2900	0.000	1	113.2900	0.000	1	113.2900	0.000	1	115.1347	1.715	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:3:4:3:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[5a]C[3]2)	C[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H){4|C<3>}	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	H(C[3]C[5a]C[3]2)	116.1250	0.000	1	116.1250	0.000	1	116.1250	0.000	1	114.6985	4.070	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:3:4:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H){1|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.2720	0.000	1	113.2720	0.000	1	113.2720	0.000	1	114.6985	4.070	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2C[5])	113.9702	0.316	4	114.0395	0.071	6	113.9810	0.088	10	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){2|C<4>,3|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2C[5])	114.1780	0.013	2	114.0395	0.071	6	113.9810	0.088	10	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|Se<2>,1|C<4>,1|N<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2C[5])	114.3290	0.000	1	114.3290	0.000	1	113.9810	0.088	10	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H){1|O<2>,5|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|P<5>}	H(C[3]C[3]2C[5])	113.6015	0.026	2	113.6015	0.001	2	113.9810	0.088	10	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H){1|B<4>,1|C<4>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<3>}	H(C[3]C[3]2C[5])	114.0410	0.000	1	114.0410	0.000	1	113.9810	0.088	10	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H)	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H){1|C<3>,1|S<2>}	H(C[3]C[5a]C[3]2)	115.0550	0.000	1	115.0550	0.000	1	115.0550	0.000	1	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|H<1>,1|N<3>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[5a]C[3]2)	115.4720	0.006	2	115.4720	0.000	2	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|N<2>,1|N<3>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	H(C[3]C[5a]C[3]2)	114.5390	0.000	1	114.5390	0.000	1	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	H(C[3]C[5a]C[3]2)	115.7790	0.014	2	115.1090	0.637	11	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[5a]C[3]2)	115.2810	0.023	2	115.1090	0.637	11	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,1|S<4>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	H(C[3]C[5a]C[3]2)	114.7600	0.006	2	115.1090	0.637	11	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	H(C[3]C[5a]C[3]2)	114.8585	0.021	2	115.1090	0.637	11	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|O<2>,2|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[5a]C[3]2)	115.8570	0.014	2	115.1090	0.637	11	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){2|C<3>,2|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	H(C[3]C[5a]C[3]2)	113.1280	0.000	1	115.1090	0.637	11	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	H(C[3]C[5a]C[3]2)	116.6015	0.528	2	115.5475	1.574	4	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	H(C[3]C[5a]C[3]2)	114.4935	0.019	2	115.5475	1.574	4	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2{1|C<3>,1|S<2>}	H(C[3]C[5a]C[3]2)	115.0470	0.000	1	115.0470	0.000	1	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]C[5a]S[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]S[5a])(C[3]C[3]HH)2(H){1|B<4>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	H(C[3]C[5a]C[3]2)	114.5730	0.007	2	114.5730	0.000	2	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]N[5a,5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]N[5a,5a]N[5a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	H(C[3]C[5a]C[3]2)	115.3937	0.062	4	115.3937	0.004	4	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]N[5a,6a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]N[5a,6a]N[5a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	H(C[3]C[5a]C[3]2)	118.6181	4.877	12	118.6181	23.786	12	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|C<3>,1|H<1>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	H(C[3]C[5a]C[3]2)	115.6325	0.035	2	115.7693	0.494	15	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|C<3>,1|O<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	H(C[3]C[5a]C[3]2)	115.9856	0.644	11	115.7693	0.494	15	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	H(C[3]C[5a]C[3]2)	114.7165	0.015	2	115.7693	0.494	15	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]N[5a]O[5a])(C[3]C[3]HH)2(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]N[5a]O[5a])(C[3]C[3]HH)2(H){1|C<3>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|O<2>}	H(C[3]C[5a]C[3]2)	117.1642	2.521	4	117.1642	6.353	4	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]C)(H)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H){4|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]C)(H)2{1|N<2>,1|O<2>,2|C<3>}	H(C[3]C[5a]C[3]2)	116.0890	0.000	1	116.0890	0.000	1	116.2165	7.201	57	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[6])	C[3](C[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|N<3>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2C[6])	115.2615	0.023	2	115.2615	0.001	2	115.5134	0.383	8	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2C[6])	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|S<4>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|N<2>,3|C<3>}	H(C[3]C[3]2C[6])	116.1000	0.098	2	116.1000	0.010	2	115.5134	0.383	8	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6]C[6]N[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[6])	C[3](C[6]C[6]N[6])(C[3]C[3]HH)2(H){1|H<1>,1|S<4>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	H(C[3]C[3]2C[6])	114.6860	0.011	2	114.6860	0.000	2	115.5134	0.383	8	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6]N[6,6]N[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[6])	C[3](C[6]N[6,6]N[6])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	H(C[3]C[3]2C[6])	116.0060	0.016	2	116.0060	0.000	2	115.5134	0.383	8	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.3990	0.369	3	114.3990	0.136	3	114.3990	0.136	3	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	H(C[3]C[6a]C[3]2)	113.2880	0.000	1	113.2880	0.000	1	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[6a]C[3]2)	117.7300	0.000	1	117.7300	0.000	1	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[6a]C[3]2)	115.5207	0.519	3	115.5207	0.269	3	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6,6a]C[6a])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.6720	0.017	2	114.6720	0.000	2	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|C<4>,1|N<3>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.3115	0.639	2	114.4968	0.765	20	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.3332	1.240	8	114.4968	0.765	20	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|N<3>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.3972	0.850	4	114.4968	0.765	20	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|O<2>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.8007	0.201	4	114.4968	0.765	20	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.9275	0.011	2	114.4968	0.765	20	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|Br<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.6040	0.000	1	114.2675	0.749	30	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.7030	0.706	7	114.2675	0.749	30	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	115.0810	0.000	1	114.2675	0.749	30	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|F<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.5820	0.000	1	114.2675	0.749	30	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.0418	0.904	20	114.2675	0.749	30	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<3>,1|N<2>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.8600	0.361	2	114.4529	0.863	27	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|N<3>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	116.2560	0.000	1	114.4529	0.863	27	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.3439	0.895	24	114.4529	0.863	27	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	112.0246	2.673	5	112.0246	7.147	5	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.3230	0.000	1	114.3230	0.000	1	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H){3|C<4>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2{1|H<1>,3|C<4>,4|C<3>}	H(C[3]C[6a]C[3]2)	114.1830	0.000	1	114.1830	0.000	1	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.8060	0.221	3	114.8060	0.049	3	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.3250	0.577	2	114.3250	0.333	2	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H){1|C<2>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.8320	0.382	3	114.8320	0.146	3	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[6a]C[3]2)	115.2487	0.468	6	115.3403	0.156	10	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[6a]C[3]2)	115.4778	0.246	4	115.3403	0.156	10	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]O[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]O[6a])(C[3]C[3]HH)2(H){3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	H(C[3]C[6a]C[3]2)	114.9722	0.240	9	114.9722	0.058	9	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]C[6a]S[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]S[6a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	H(C[3]C[6a]C[3]2)	113.9172	1.616	4	113.9172	2.613	4	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	H(C[3]C[6a]C[3]2)	114.5147	0.224	3	114.4542	0.032	5	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H){1|I<1>,1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	H(C[3]C[6a]C[3]2)	114.3635	0.009	2	114.4542	0.032	5	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6a]N[6a]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]N[6a]2)(C[3]C[3]HH)2(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	H(C[3]C[6a]C[3]2)	115.5858	0.214	6	115.5858	0.046	6	114.5182	1.245	133	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[5])	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,1|N<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2N[5])	119.4643	1.502	15	119.3972	2.120	17	119.3972	2.120	17	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[5])	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H){1|H<1>,2|N<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2N[5])	118.8940	1.335	2	119.3972	2.120	17	119.3972	2.120	17	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]N[5a]C[3]2)	116.4510	0.000	1	116.4355	0.000	2	118.2223	4.533	8	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]N[5a]C[3]2)	116.4200	0.000	1	116.4355	0.000	2	118.2223	4.533	8	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[5a]C[5a]2)(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a]2)(C[3]C[3]HH)2(H){1|Se<1>,1|C<3>,1|N<3>,1|O<1>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]N[5a]C[3]2)	116.1495	0.066	2	116.1495	0.004	2	118.2223	4.533	8	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	H(C[3]N[5a]C[3]2)	119.7920	0.000	2	119.7920	0.000	2	118.2223	4.533	8	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,2|N<2>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]N[5a]C[3]2)	120.5120	1.155	2	120.5120	1.335	2	118.2223	4.533	8	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[6]C[5,6]C[6,6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[6])	C[3](N[6]C[5,6]C[6,6])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2N[6])	116.5070	0.030	4	116.5070	0.001	4	115.9481	0.253	36	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[6]C[6,6]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[6])	C[3](N[6]C[6,6]2)(C[3]C[3]HH)2(H){2|C<3>,2|C<4>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2N[6])	116.5540	0.024	4	116.5540	0.001	4	115.9481	0.253	36	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[6]C[6,6a]C[6,6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[6])	C[3](N[6]C[6,6a]C[6,6])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>,2|N<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2N[6])	115.8075	0.030	2	115.8075	0.001	2	115.9481	0.253	36	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[6])	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2N[6])	115.7797	0.463	26	115.7797	0.214	26	115.9481	0.253	36	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H)	H(C[3]N[6a]C[3]2)	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H){2|C<3>}	H(C[3]N[6a]C[3]2)	116.1050	0.000	1	116.1050	0.000	1	116.1050	0.000	1	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[6a]C[5a,6a]C[6a,6a])(C[3]C[3]HH)2(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]N[6a]C[3]2)	C[3](N[6a]C[5a,6a]C[6a,6a])(C[3]C[3]HH)2(H){1|S<2>,3|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]N[6a]C[3]2)	116.4360	0.000	1	116.4360	0.000	1	116.3535	1.800	126	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2	H(C[3]N[6a]C[3]2)	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2{2|C<3>}	H(C[3]N[6a]C[3]2)	116.0620	0.000	1	116.0620	0.000	1	116.3535	1.800	126	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]N[6a]C[3]2)	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]N[6a]C[3]2)	116.3428	1.360	120	116.3428	1.851	120	116.3535	1.800	126	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2	H(C[3]N[6a]C[3]2)	C[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	H(C[3]N[6a]C[3]2)	115.1140	0.000	1	115.1140	0.000	1	116.3535	1.800	126	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]N[6a]C[3]2)	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]N[6a]C[3]2)	116.6580	0.000	1	116.6580	0.000	1	116.3535	1.800	126	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:1:1:	4:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](N[6a]C[6a]2)(C[3]C[3]HH)2(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]N[6a]C[3]2)	C[3](N[6a]C[6a]2)(C[3]C[3]HH)2(H){1|C<3>,1|N<3>,2|O<1>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]N[6a]C[3]2)	117.5680	0.233	2	117.5680	0.054	2	116.3535	1.800	126	115.7593	3.622	400	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:2:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	112.0760	3.555	2	112.0760	12.640	2	112.0760	12.640	2	112.6073	7.167	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:2:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.6700	0.000	1	113.6700	0.000	1	113.6700	0.000	1	112.6073	7.167	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:2:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|Br<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	H(C[3]C[6a]C[3]2)	115.1570	0.000	1	113.6488	0.745	6	113.6837	0.629	7	113.6837	0.629	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:2:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	H(C[3]C[6a]C[3]2)	113.3472	0.499	5	113.6488	0.745	6	113.6837	0.629	7	113.6837	0.629	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:2:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CN)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CN)2{2|C<3>}	H(C[3]C[6a]C[3]2)	113.8930	0.000	1	113.8930	0.000	1	113.6837	0.629	7	113.6837	0.629	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|N<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	H(C[3]C[6a]C[3]2)	116.7580	0.000	1	116.7580	0.000	1	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.1633	0.375	4	114.1633	0.141	4	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H){1|H<1>,5|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	H(C[3]C[6a]C[3]2)	113.2320	0.000	1	113.2320	0.000	1	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.5860	0.000	1	113.5860	0.000	1	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.7770	0.000	1	113.7770	0.000	1	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.8038	0.287	4	113.8038	0.082	4	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.6306	0.963	5	113.6306	0.927	5	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.7935	1.433	2	113.7935	2.054	2	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|Br<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	115.1180	0.000	1	114.2235	1.600	2	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.3290	0.000	1	114.2235	1.600	2	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.9840	0.281	2	114.9840	0.079	2	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.7670	0.000	1	113.7670	0.000	1	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.6710	0.068	2	114.6710	0.005	2	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	116.2900	0.000	1	116.2900	0.000	1	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.6313	1.407	3	113.6313	1.981	3	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<3>,1|N<2>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.8530	0.361	2	114.8530	0.130	2	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.5030	2.188	4	113.5030	4.785	4	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){1|Br<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	112.1550	0.000	1	111.3682	7.442	6	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	111.2108	3.019	5	111.3682	7.442	6	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	112.7883	1.358	3	112.7883	1.845	3	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.3820	0.000	1	114.3820	0.000	1	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){1|Br<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.1970	0.000	1	113.9783	1.230	4	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.2387	1.199	3	113.9783	1.230	4	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.0156	0.538	5	114.0156	0.289	5	113.7152	2.491	55	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HN)(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.3270	0.000	2	113.3270	0.000	2	113.5783	0.190	3	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HN)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.0810	0.000	1	114.0810	0.000	1	113.5783	0.190	3	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H)	H(C[3]N[5a]C[3]2)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	H(C[3]N[5a]C[3]2)	117.6850	0.000	2	117.6850	0.000	2	117.6850	0.000	2	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:1:	4:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	H(C[3]N[6a]C[3]2)	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	H(C[3]N[6a]C[3]2)	116.5850	0.000	1	116.5850	0.000	1	116.5850	0.000	1	113.8856	2.882	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN){2|C<3>}	H(C[3]C[6a]C[3]2)	108.9050	0.000	1	108.9050	0.000	1	113.1786	3.758	8	113.1786	3.758	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC){2|C<3>}	H(C[3]C[6a]C[3]2)	113.3460	0.000	1	113.3460	0.000	1	113.1786	3.758	8	113.1786	3.758	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN){2|C<3>}	H(C[3]C[6a]C[3]2)	113.4310	0.000	1	113.4310	0.000	1	113.1786	3.758	8	113.1786	3.758	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN){2|C<3>}	H(C[3]C[6a]C[3]2)	114.9690	0.000	1	114.9690	0.000	1	113.1786	3.758	8	113.1786	3.758	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|Br<1>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN){2|C<3>}	H(C[3]C[6a]C[3]2)	114.6420	0.000	1	114.6420	0.000	1	113.1786	3.758	8	113.1786	3.758	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|F<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN){2|C<3>}	H(C[3]C[6a]C[3]2)	114.5860	0.000	1	114.5860	0.000	1	113.1786	3.758	8	113.1786	3.758	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN){2|C<3>}	H(C[3]C[6a]C[3]2)	113.1620	0.000	1	113.1620	0.000	1	113.1786	3.758	8	113.1786	3.758	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN){2|C<3>}	H(C[3]C[6a]C[3]2)	112.3880	0.000	1	112.3880	0.000	1	113.1786	3.758	8	113.1786	3.758	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[5a]C[5a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|N<2>,1|N<3>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	H(C[3]C[5a]C[3]2)	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH)	H(C[3]C[5a]C[3]2)	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H){1|H<1>,4|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	H(C[3]C[5a]C[3]2)	115.1410	0.000	1	115.1410	0.000	1	115.1410	0.000	1	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.1252	0.386	4	114.1252	0.149	4	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HN)(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	H(C[3]C[6a]C[3]2)	113.3400	0.000	2	113.3400	0.000	2	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	H(C[3]C[6a]C[3]2)	113.2790	0.000	1	113.2790	0.000	1	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	H(C[3]C[6a]C[3]2)	113.6037	1.053	3	113.6037	1.110	3	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CS)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.2740	0.000	1	114.2740	0.000	1	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	H(C[3]C[6a]C[3]2)	113.9770	0.526	2	113.9770	0.277	2	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2{2|C<3>}	H(C[3]C[6a]C[3]2)	113.8370	0.000	1	113.8370	0.000	1	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	H(C[3]C[6a]C[3]2)	113.8920	0.000	1	113.8920	0.000	1	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	H(C[3]C[6a]C[3]2)	113.9845	0.748	8	113.9845	0.559	8	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.2378	1.178	6	114.2687	1.162	7	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.4540	0.000	1	114.2687	1.162	7	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HN)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.0820	0.000	1	114.0820	0.000	1	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2{2|C<3>}	H(C[3]C[6a]C[3]2)	112.3210	0.000	1	112.3210	0.000	1	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2{2|C<3>}	H(C[3]C[6a]C[3]2)	113.9090	0.000	1	113.9090	0.000	1	113.9181	0.593	33	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO){2|C<3>}	H(C[3]C[6a]C[3]2)	113.7410	0.000	2	113.7410	0.000	2	111.9318	7.119	5	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH){2|C<3>}	H(C[3]C[6a]C[3]2)	109.0220	0.390	2	109.0220	0.152	2	111.9318	7.119	5	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH){2|C<3>}	H(C[3]C[6a]C[3]2)	114.1330	0.000	1	114.1330	0.000	1	111.9318	7.119	5	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:3:	4:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2	H(C[3]N[6a]C[3]2)	C[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	H(C[3]N[6a]C[3]2)	115.1070	0.000	1	115.1070	0.000	1	115.1070	0.000	1	113.7488	1.732	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:3:4:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-4:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH){2|C<3>}	H(C[3]C[6a]C[3]2)	113.3870	0.000	1	113.3870	0.000	1	113.3870	0.000	1	113.3870	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2C[5])	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|Se<2>,1|C<4>,1|N<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H){1|C<3>,1|N<2>}	H(C[3]C[3]2C[5])	114.3590	0.000	1	114.3590	0.000	1	114.3590	0.000	1	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.8460	0.000	1	113.8460	0.000	1	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.1810	0.000	1	113.1810	0.000	1	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.4350	0.000	1	114.4350	0.000	1	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.3485	0.515	2	114.3485	0.266	2	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.4600	0.655	2	114.4600	0.429	2	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.0930	0.000	1	114.0930	0.000	1	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.7163	0.169	3	114.7163	0.029	3	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	112.7690	1.154	4	112.7690	1.331	4	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.9200	0.000	1	114.9200	0.000	1	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.6640	0.000	1	113.6640	0.000	1	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.0783	0.602	3	114.0783	0.362	3	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.4660	0.000	1	113.4660	0.000	1	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.3820	0.000	1	114.3820	0.000	1	113.9575	0.762	22	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.6780	0.017	2	114.6780	0.000	2	114.8060	0.049	3	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	115.0620	0.000	1	115.0620	0.000	1	114.8060	0.049	3	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.1410	0.000	1	113.1410	0.000	1	113.4750	0.158	3	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:1:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	113.6420	0.385	2	113.6420	0.148	2	113.4750	0.158	3	114.0092	0.691	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:2:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CS)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CS)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SC[6a]OO)(CN){2|C<3>}	H(C[3]C[6a]C[3]2)	114.1740	0.000	1	114.1740	0.000	1	114.1740	0.000	1	114.1740	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO){2|C<3>}	H(C[3]C[6a]C[3]2)	113.8150	0.000	1	113.8150	0.000	1	114.0790	0.276	6	114.1319	0.250	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO){2|C<3>}	H(C[3]C[6a]C[3]2)	113.6300	0.000	1	113.6300	0.000	1	114.0790	0.276	6	114.1319	0.250	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO){2|C<3>}	H(C[3]C[6a]C[3]2)	113.8895	0.169	2	113.8895	0.029	2	114.0790	0.276	6	114.1319	0.250	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	H(C[3]C[6a]C[3]2)	114.1700	0.000	1	114.1700	0.000	1	114.0790	0.276	6	114.1319	0.250	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O){2|C<3>}	H(C[3]C[6a]C[3]2)	115.0800	0.000	1	115.0800	0.000	1	114.0790	0.276	6	114.1319	0.250	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:3:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO){2|C<3>}	H(C[3]C[6a]C[3]2)	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	114.1319	0.250	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:4:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2{2|C<3>}	H(C[3]C[6a]C[3]2)	113.8870	0.000	1	113.7890	0.080	4	113.7890	0.080	4	113.8318	0.070	5	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:4:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2{2|C<3>}	H(C[3]C[6a]C[3]2)	113.7563	0.338	3	113.7890	0.080	4	113.7890	0.080	4	113.8318	0.070	5	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	3:4:4:1:	4:4:4:4:	4:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]2H)(C[3]C[3]HH)(C[3]C[3]3)	H(C[3]C[6a]C[3]2)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H){3|C<4>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]2H)(C[3]C[3]HH)(C[3]C[3]3){2|C<4>,3|C<3>,6|H<1>}	H(C[3]C[6a]C[3]2)	114.0030	0.000	1	114.0030	0.000	1	114.0030	0.000	1	113.8318	0.070	5	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(H)2	C[3](C[6a]C[5,6a]C[6a])(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(H)2{2|C<3>}	C[3](C[6a]C[5,6a]C[6a])(C[3]O[3]HH)(O[3]C[3])(H){1|H<1>,3|C<3>}	H(C[3]C[3]O[3]H)	117.7600	0.028	2	117.7600	0.001	2	117.7600	0.001	2	117.7600	0.001	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	3:4:2:4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(O[3]C[3])(CF3)	H(C[3]C[3]O[3]H)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(O[3]C[3])(CF3){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]H)	117.9010	0.024	2	117.9010	0.001	2	117.9010	0.001	2	117.9010	0.001	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	3:4:4:2:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[6a]-3:C[3]-4:C-4:O[3]-2:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(H)2	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(CC[6a]HO)(O[3]C[3])	H(C[3]C[3]O[3]H)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]HH)(CC[6a]HO)(O[3]C[3]){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]H)	125.1385	0.357	2	125.1385	0.128	2	125.1385	0.128	2	125.1385	0.128	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:1:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]HH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	118.8585	1.177	8	118.8585	1.385	8	118.8585	1.385	8	118.8585	1.385	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]H)	117.8145	0.046	2	117.8145	0.002	2	118.2661	5.209	37	118.0282	4.292	47	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCCO)(H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCCO)(H)	H(C[3]C[3]O[3]H)	117.8295	0.108	2	117.8295	0.012	2	118.2661	5.209	37	118.0282	4.292	47	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]H)	117.7995	0.063	8	117.7995	0.004	8	118.2661	5.209	37	118.0282	4.292	47	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]H)	117.8500	0.109	4	117.8500	0.012	4	118.2661	5.209	37	118.0282	4.292	47	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	H(C[3]C[3]O[3]H)	117.7515	0.032	2	117.7515	0.001	2	118.2661	5.209	37	118.0282	4.292	47	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]H)	117.9531	0.369	7	117.9531	0.136	7	118.2661	5.209	37	118.0282	4.292	47	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHN)(H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHN)(H)	H(C[3]C[3]O[3]H)	117.8555	0.021	2	117.8555	0.000	2	118.2661	5.209	37	118.0282	4.292	47	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]H)	119.3874	4.337	10	119.3874	18.809	10	118.2661	5.209	37	118.0282	4.292	47	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:1:	4:	C[3]-4:S[3]-2:H-1:H-1:	C[3]-4:S[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]S[3]CH)(S[3]C[3])(H)2	C[3](C[3]S[3]HH)(S[3]C[3])(CHHS)(H)	H(C[3]C[3]S[3]H)	C[3](C[3]S[3]CH)(S[3]C[3])(H)2	C[3](C[3]S[3]HH)(S[3]C[3])(CHHS)(H)	H(C[3]C[3]S[3]H)	117.1480	0.085	10	117.1480	0.007	10	117.1480	0.007	10	118.0282	4.292	47	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:3:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	H(C[3]C[3]O[3]H)	117.8470	0.034	4	117.8470	0.001	4	117.8470	0.001	4	117.8470	0.001	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(CH3)	H(C[3]C[3]O[3]H)	117.7476	0.056	12	117.7476	0.003	12	117.7558	0.003	14	117.7558	0.003	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	H(C[3]C[3]O[3]H)	117.8050	0.045	2	117.8050	0.002	2	117.7558	0.003	14	117.7558	0.003	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:3:4:2:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5,6]-4:C[6a]-3:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3]C[5,6]C[6a]O[3])(O[3]C[3])(H)2	C[3](C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(C[3]O[3]HH)(O[3]C[3])	H(C[3]C[3]O[3]H)	C[3](C[3]C[5,6]C[6a]O[3])(O[3]C[3])(H)2{2|C<3>,3|C<4>}	C[3](C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(C[3]O[3]HH)(O[3]C[3]){1|O<2>,3|C<3>,3|C<4>,6|H<1>}	H(C[3]C[3]O[3]H)	117.8455	0.025	2	117.8455	0.001	2	117.8455	0.001	2	117.8455	0.001	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(H)2	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(H)2{1|N<4>,2|O<2>}	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]HH)(O[3]C[3])(H){2|C<3>,3|C<4>}	H(C[3]C[3]O[3]H)	117.6585	0.019	2	117.6585	0.000	2	117.6585	0.000	2	117.7540	0.036	27	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(CN[6a]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(CN[6a]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	117.8397	0.019	4	117.8397	0.000	4	117.8397	0.000	4	117.7540	0.036	27	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2{1|C<3>,2|C<4>}	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(H){1|C<3>,1|C<4>,3|H<1>}	H(C[3]C[3]O[3]H)	117.7850	0.027	5	117.7850	0.001	5	117.7850	0.001	5	117.7540	0.036	27	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(H)2	C[3](C[5,6]C[5,6,6]C[5]C[6])(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(H)2{3|C<4>}	C[3](C[5,6]C[5,6,6]C[5]C[6])(C[3]O[3]HH)(O[3]C[3])(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	H(C[3]C[3]O[3]H)	117.7850	0.028	2	117.7850	0.001	2	117.7850	0.001	2	117.7540	0.036	27	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	C[3](C[5]C[5]N[5]O)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2{1|C<4>,1|N<3>,1|O<2>}	C[3](C[5]C[5]N[5]O)(C[3]O[3]HH)(O[3]C[3])(H){1|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3]O[3]H)	117.8820	0.008	2	117.8820	0.000	2	117.8288	0.001	10	117.7540	0.036	27	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	C[3](C[5]C[5]O[5]C)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2{1|O<2>,2|C<4>}	C[3](C[5]C[5]O[5]C)(C[3]O[3]HH)(O[3]C[3])(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3]O[3]H)	117.8320	0.013	2	117.8320	0.000	2	117.8288	0.001	10	117.7540	0.036	27	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3]O[3]H)	117.7970	0.034	2	117.8100	0.000	6	117.8288	0.001	10	117.7540	0.036	27	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(H){2|C<4>,2|H<1>}	H(C[3]C[3]O[3]H)	117.8165	0.016	4	117.8100	0.000	6	117.8288	0.001	10	117.7540	0.036	27	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2	C[3](C[6]C[6]O[6]H)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]O[3]HH)(O[3]C[3])(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3]C[3]O[3]H)	117.8305	0.013	2	117.8305	0.000	2	117.8305	0.000	2	117.7540	0.036	27	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:1:	4:	C[3]-4:S[3]-2:H-1:H-1:	C[5]-4:C[3]-4:S[3]-2:H-1:	C[3]-4:	C[3](C[3]C[5]S[3]H)(S[3]C[3])(H)2	C[3](C[5]C[5,6]C[5]O)(C[3]S[3]HH)(S[3]C[3])(H)	H(C[3]C[3]S[3]H)	C[3](C[3]C[5]S[3]H)(S[3]C[3])(H)2{1|O<2>,2|C<4>}	C[3](C[5]C[5,6]C[5]O)(C[3]S[3]HH)(S[3]C[3])(H){2|H<1>,4|C<4>}	H(C[3]C[3]S[3]H)	117.1185	0.009	2	117.1185	0.000	2	117.1185	0.000	2	117.7540	0.036	27	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:3:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:C-3:	C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	C[3](C[5]C[5,6]O[5]O)(C[3]O[3]HH)(O[3]C[3])(COO)	H(C[3]C[3]O[3]H)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|C<4>,2|O<2>}	C[3](C[5]C[5,6]O[5]O)(C[3]O[3]HH)(O[3]C[3])(COO){1|C<4>,1|N<3>,2|C<3>}	H(C[3]C[3]O[3]H)	117.8305	0.032	2	117.8305	0.001	2	117.8305	0.001	2	117.8305	0.001	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(CCHH)	H(C[3]C[3]O[3]H)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2{1|C<3>,2|C<4>}	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(CCHH){2|C<4>,4|H<1>}	H(C[3]C[3]O[3]H)	117.8230	0.023	2	117.8230	0.001	2	118.8085	4.611	8	118.3835	2.087	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2	C[3](C[3]O[3]HH)(C[6]C[6]2H)(O[3]C[3])(CCHH)	H(C[3]C[3]O[3]H)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2{1|H<1>,2|C<4>}	C[3](C[3]O[3]HH)(C[6]C[6]2H)(O[3]C[3])(CCHH){3|C<4>,3|H<1>}	H(C[3]C[3]O[3]H)	119.1370	2.437	6	119.1370	5.937	6	118.8085	4.611	8	118.3835	2.087	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	C[3](C[5]C[5,6]C[5]H)(C[3]O[3]HH)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]H)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|H<1>,2|C<4>}	C[3](C[5]C[5,6]C[5]H)(C[3]O[3]HH)(O[3]C[3])(CH3){3|C<4>,3|H<1>}	H(C[3]C[3]O[3]H)	119.8545	0.076	2	119.8545	0.006	2	118.1806	0.689	11	118.3835	2.087	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	C[3](C[5]C[5]N[5]C)(C[3]O[3]HH)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]H)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|N<3>,2|C<4>}	C[3](C[5]C[5]N[5]C)(C[3]O[3]HH)(O[3]C[3])(CH3){1|C<3>,1|N<2>,1|S<4>,2|H<1>}	H(C[3]C[3]O[3]H)	117.7553	0.038	4	117.7553	0.001	4	118.1806	0.689	11	118.3835	2.087	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	C[3](C[5]C[5]O[5]C)(C[3]O[3]HH)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]H)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|O<2>,2|C<4>}	C[3](C[5]C[5]O[5]C)(C[3]O[3]HH)(O[3]C[3])(CH3){1|C<3>,1|H<1>,2|C<4>}	H(C[3]C[3]O[3]H)	117.8595	0.056	4	117.8595	0.003	4	118.1806	0.689	11	118.3835	2.087	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[5]-4:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]H)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(CH3){1|C<3>,1|N<3>,2|C<4>}	H(C[3]C[3]O[3]H)	117.8190	0.000	1	117.8190	0.000	1	118.1806	0.689	11	118.3835	2.087	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:1:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[6]-4:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2	C[3](C[6]C[5,6]C[6]H)(C[3]O[3]HH)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]H)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2{1|H<1>,2|C<4>}	C[3](C[6]C[5,6]C[6]H)(C[3]O[3]HH)(O[3]C[3])(CH3){1|O<2>,2|H<1>,3|C<4>}	H(C[3]C[3]O[3]H)	117.7995	0.040	2	117.7995	0.002	2	117.7995	0.002	2	118.3835	2.087	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	H(C[3]C[3]O[3]C)	116.6990	0.478	2	117.2441	0.490	13	116.4440	1.324	23	116.4440	1.324	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|F<1>,1|H<1>,2|C<3>}	H(C[3]C[3]O[3]C)	116.9750	0.000	1	117.2441	0.490	13	116.4440	1.324	23	116.4440	1.324	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,1|N<3>,2|C<3>}	H(C[3]C[3]O[3]C)	115.9180	0.000	1	117.2441	0.490	13	116.4440	1.324	23	116.4440	1.324	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3]O[3]C)	117.7362	0.473	4	117.2441	0.490	13	116.4440	1.324	23	116.4440	1.324	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	117.3874	0.609	5	117.2441	0.490	13	116.4440	1.324	23	116.4440	1.324	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	C[3](C[6a]C[6a,6a]C[6a])(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,3|C<3>}	H(C[3]C[3]O[3]C)	115.4850	0.000	1	115.4850	0.000	1	116.4440	1.324	23	116.4440	1.324	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|Br<1>,1|H<1>,2|C<3>}	H(C[3]C[3]O[3]C)	115.7470	0.000	1	115.2295	0.304	8	116.4440	1.324	23	116.4440	1.324	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|Cl<1>,1|H<1>,2|C<3>}	H(C[3]C[3]O[3]C)	115.6120	0.000	1	115.2295	0.304	8	116.4440	1.324	23	116.4440	1.324	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	115.0795	0.562	6	115.2295	0.304	8	116.4440	1.324	23	116.4440	1.324	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	116.7190	0.000	1	116.7190	0.000	1	116.4440	1.324	23	116.4440	1.324	23	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	3:4:2:3:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	116.1925	0.233	2	116.1925	0.054	2	116.1925	0.054	2	116.1925	0.054	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	H(C[3]C[3]O[3]C)	116.0050	0.163	2	116.0050	0.026	2	116.3354	2.997	14	116.3354	2.997	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	H(C[3]C[3]O[3]C)	116.9460	0.000	1	116.9460	0.000	1	116.3354	2.997	14	116.3354	2.997	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	H(C[3]C[3]O[3]C)	114.7270	0.216	2	114.7270	0.047	2	116.3354	2.997	14	116.3354	2.997	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	H(C[3]C[3]O[3]C)	116.6675	3.081	2	116.6675	9.492	2	116.3354	2.997	14	116.3354	2.997	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	H(C[3]C[3]O[3]C)	116.0770	0.000	1	116.0770	0.000	1	116.3354	2.997	14	116.3354	2.997	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	H(C[3]C[3]O[3]C)	117.8717	1.525	4	117.8717	2.324	4	116.3354	2.997	14	116.3354	2.997	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	H(C[3]C[3]O[3]C)	114.6935	1.241	2	114.6935	1.540	2	116.3354	2.997	14	116.3354	2.997	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	115.9980	0.000	1	115.9980	0.000	1	117.6338	1.169	5	117.3420	1.446	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	117.5550	0.000	1	117.5550	0.000	1	117.6338	1.169	5	117.3420	1.446	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	118.5505	0.548	2	118.5505	0.300	2	117.6338	1.169	5	117.3420	1.446	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	117.5150	0.000	1	117.5150	0.000	1	117.6338	1.169	5	117.3420	1.446	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:Si-4:H-1:	C[3]-4:	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	H(C[3]C[3]O[3]C)	115.8830	0.000	1	115.8830	0.000	1	115.8830	0.000	1	117.3420	1.446	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	115.5910	0.178	3	115.5910	0.032	3	115.5574	0.015	9	115.5574	0.015	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	H(C[3]C[3]O[3]C)	115.4790	0.000	1	115.4790	0.000	1	115.5574	0.015	9	115.5574	0.015	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	115.4570	0.000	1	115.4570	0.000	1	115.5574	0.015	9	115.5574	0.015	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	115.5770	0.107	4	115.5770	0.011	4	115.5574	0.015	9	115.5574	0.015	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	115.7360	0.000	1	115.7360	0.000	1	115.7360	0.000	1	115.6190	0.042	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>}	H(C[3]C[3]O[3]C)	115.6170	0.000	1	115.6170	0.000	1	115.6170	0.000	1	115.6190	0.042	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[5,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H)	C[3](C[5,6]C[5,5,6]C[5,6]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H){1|H<1>,2|C<4>}	C[3](C[5,6]C[5,5,6]C[5,6]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(C[3]C[3]O[3]C)	115.3330	0.000	1	115.5615	0.104	2	115.5615	0.104	2	115.6190	0.042	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-3:H-1:	C[5,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H)	C[3](C[5,6]C[5,5,6]C[5,6]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H){1|H<1>,2|C<4>}	C[3](C[5,6]C[5,5,6]C[5,6]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	115.7900	0.000	1	115.5615	0.104	2	115.5615	0.104	2	115.6190	0.042	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:3:1:	4:4:2:3:	4:	C[3]-4:O[3]-2:C-3:H-1:	C-4:C[3]-4:O[3]-2:C-3:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	H(C[3]C[3]O[3]C)	115.2260	0.000	1	115.2260	0.000	1	115.2260	0.000	1	115.2260	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:3:4:2:	4:	C[3]-4:O[3]-2:C-4:H-1:	N[6a]-3:C[6a]-3:C[3]-4:O[3]-2:	C[3]-4:	C[3](C[3]C[6a]N[6a]O[3])(O[3]C[3])(CH3)(H)	C[3](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]N[6a]O[3])(O[3]C[3])(CH3)(H){4|C<3>}	C[3](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3]){1|O<1>,2|H<1>,5|C<3>}	H(C[3]C[3]O[3]C)	115.1130	0.000	1	115.1130	0.000	1	115.1130	0.000	1	115.1130	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,3|C<3>}	H(C[3]C[3]O[3]C)	115.1110	0.000	1	115.1110	0.000	1	116.1960	0.346	10	116.1960	0.346	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	116.3300	0.187	2	116.3300	0.035	2	116.1960	0.346	10	116.1960	0.346	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[5]HH)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[5]HH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	116.1713	0.259	3	116.1713	0.067	3	116.1960	0.346	10	116.1960	0.346	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CF3)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CF3)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	115.9970	0.000	1	115.9970	0.000	1	116.1960	0.346	10	116.1960	0.346	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	116.4425	1.100	2	116.4425	1.209	2	116.1960	0.346	10	116.1960	0.346	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHOP)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHOP)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	116.7930	0.000	1	116.7930	0.000	1	116.1960	0.346	10	116.1960	0.346	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:3:	4:	C[3]-4:S[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:S[3]-2:C-3:	C[3]-4:	C[3](C[3]C[6a]S[3]C)(S[3]C[3])(CCHO)(H)	C[3](C[6a]C[6a]2)(C[3]S[3]CH)(S[3]C[3])(CNO)	H(C[3]C[3]S[3]C)	C[3](C[3]C[6a]S[3]C)(S[3]C[3])(CCHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]S[3]CH)(S[3]C[3])(CNO){2|C<3>,2|H<1>}	H(C[3]C[3]S[3]C)	114.1240	0.000	1	114.1240	0.000	1	114.1240	0.000	1	114.1240	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHN)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	115.4733	0.234	3	115.4733	0.055	3	115.1299	0.522	8	115.1299	0.522	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHN)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	114.9750	0.378	2	114.9750	0.143	2	115.1299	0.522	8	115.1299	0.522	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHO)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CCHH){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	115.7590	0.000	1	115.7590	0.000	1	115.1299	0.522	8	115.1299	0.522	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	3:4:2:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6a]-3:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CN[6]HH)(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CN[6]HH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(CHHO){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	114.4550	1.302	2	114.4550	1.696	2	115.1299	0.522	8	115.1299	0.522	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:1:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	115.7850	0.000	1	115.7850	0.000	1	115.0986	7.395	19	115.2170	5.853	24	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:1:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CCCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	115.1220	0.000	1	115.1220	0.000	1	115.0986	7.395	19	115.2170	5.853	24	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:1:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	114.8215	0.684	4	114.8215	0.469	4	115.0986	7.395	19	115.2170	5.853	24	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:1:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CCHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]HH)(O[3]C[3])(CCHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	115.3560	0.117	2	115.3560	0.014	2	115.0986	7.395	19	115.2170	5.853	24	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:1:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	115.5530	0.000	1	115.5530	0.000	1	115.0986	7.395	19	115.2170	5.853	24	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:1:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]HH)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	113.5405	5.925	4	113.5405	35.101	4	115.0986	7.395	19	115.2170	5.853	24	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:1:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CHHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]HH)(O[3]C[3])(CHHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	115.9400	0.000	1	115.9400	0.000	1	115.0986	7.395	19	115.2170	5.853	24	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:1:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	116.0628	1.597	5	116.0628	2.550	5	115.0986	7.395	19	115.2170	5.853	24	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:1:1:	4:	C[3]-4:S[3]-2:C-4:H-1:	C[3]-4:S[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]S[3]HH)(S[3]C[3])(CHHS)(H)	C[3](C[3]S[3]CH)(S[3]C[3])(H)2	H(C[3]C[3]S[3]C)	C[3](C[3]S[3]HH)(S[3]C[3])(CHHS)(H)	C[3](C[3]S[3]CH)(S[3]C[3])(H)2	H(C[3]C[3]S[3]C)	115.6668	0.235	5	115.6668	0.055	5	115.6668	0.055	5	115.2170	5.853	24	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	H(C[3]C[3]O[3]C)	116.0280	0.000	1	116.0280	0.000	1	116.0060	3.731	5	115.9248	3.024	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	H(C[3]C[3]O[3]C)	115.6700	0.000	1	115.6700	0.000	1	116.0060	3.731	5	115.9248	3.024	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[3]O[3]C)	114.2560	0.000	1	114.2560	0.000	1	116.0060	3.731	5	115.9248	3.024	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	H(C[3]C[3]O[3]C)	117.0380	3.101	2	117.0380	9.618	2	116.0060	3.731	5	115.9248	3.024	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:3:1:	4:	C[3]-4:O[3]-2:Si-4:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	H(C[3]C[3]O[3]Si)	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	H(C[3]C[3]O[3]Si)	115.5190	0.000	1	115.5190	0.000	1	115.5190	0.000	1	115.9248	3.024	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:3:3:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-3:C-3:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	H(C[3]C[3]O[3]C)	113.6060	0.031	2	113.6060	0.001	2	113.6060	0.001	2	114.4008	1.032	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:3:3:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:S-3:C-3:	C[3]-4:	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	H(C[3]C[3]O[3]C)	115.1955	0.754	2	115.1955	0.569	2	115.1955	0.569	2	114.4008	1.032	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:3:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-3:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	H(C[3]C[3]O[3]C)	115.2400	0.000	1	115.2400	0.000	1	115.2400	0.000	1	115.2400	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	113.8585	0.005	2	113.8585	0.000	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(H)	H(C[3]C[3]O[3]C)	113.8310	0.000	1	113.8310	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	116.0670	1.706	2	116.0670	2.909	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(C[3]C[3]O[3]C)	115.7700	0.000	1	115.7700	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	H(C[3]C[3]O[3]C)	116.2315	0.005	2	116.2315	0.000	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	119.5190	2.701	2	119.5190	7.296	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	115.1377	0.666	16	115.1377	0.443	16	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]C)	116.2020	0.000	1	116.2020	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	114.1240	0.000	1	114.1240	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(C[3]C[3]O[3]C)	114.6720	0.537	2	114.6720	0.289	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	H(C[3]C[3]O[3]C)	114.5663	0.302	3	114.5663	0.091	3	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	H(C[3]C[3]O[3]C)	114.3465	0.122	2	114.3465	0.015	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	119.1070	0.000	1	119.1070	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	117.1890	0.000	1	117.1890	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	116.2790	1.411	2	116.2790	1.992	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	115.2850	0.000	1	115.2850	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]C)	116.0060	0.761	2	116.0060	0.579	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	114.2540	0.488	2	114.2540	0.238	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(C[3]C[3]O[3]C)	116.1590	0.000	1	116.1590	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	H(C[3]C[3]O[3]C)	116.4200	0.000	1	116.4200	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	114.6370	0.000	1	114.6370	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	114.5555	0.514	2	114.5555	0.264	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	114.3620	0.000	1	114.3620	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	114.6740	0.536	3	114.6740	0.288	3	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]HH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]HH)(H)	H(C[3]C[3]O[3]C)	111.7310	0.000	1	111.7310	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	113.7590	0.181	2	113.7590	0.033	2	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[6]HH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[6]HH)(H)	H(C[3]C[3]O[3]C)	112.7140	0.000	1	112.7140	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	115.4663	0.425	3	115.4663	0.180	3	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	118.1140	0.000	1	118.1140	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	H(C[3]C[3]O[3]C)	115.3160	0.511	3	115.3160	0.261	3	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	H(C[3]C[3]O[3]C)	113.0250	0.000	1	113.0250	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CN[6]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[6]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	H(C[3]C[3]O[3]C)	113.7270	0.000	1	113.7270	0.000	1	115.2085	2.182	66	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:S[3]-2:C-4:H-1:	C[3]-4:S[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]S[3]CH)(S[3]C[3])(CH3)(H)	C[3](C[3]S[3]CH)(S[3]C[3])(CHHN)(H)	H(C[3]C[3]S[3]C)	C[3](C[3]S[3]CH)(S[3]C[3])(CH3)(H)	C[3](C[3]S[3]CH)(S[3]C[3])(CHHN)(H)	H(C[3]C[3]S[3]C)	114.1660	0.000	2	114.1660	0.000	2	114.2580	0.011	4	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:1:	4:	C[3]-4:S[3]-2:C-4:H-1:	C[3]-4:S[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]S[3]CH)(S[3]C[3])(CHHN)(H)	C[3](C[3]S[3]CH)(S[3]C[3])(CH3)(H)	H(C[3]C[3]S[3]C)	C[3](C[3]S[3]CH)(S[3]C[3])(CHHN)(H)	C[3](C[3]S[3]CH)(S[3]C[3])(CH3)(H)	H(C[3]C[3]S[3]C)	114.3500	0.000	2	114.3500	0.000	2	114.2580	0.011	4	115.1542	2.105	70	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:3:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	H(C[3]C[3]O[3]C)	113.7310	0.079	2	113.7310	0.006	2	114.4878	0.295	12	114.4878	0.295	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:3:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	H(C[3]C[3]O[3]C)	114.7510	0.000	1	114.7510	0.000	1	114.4878	0.295	12	114.4878	0.295	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:3:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	H(C[3]C[3]O[3]C)	114.5952	0.634	5	114.5952	0.402	5	114.4878	0.295	12	114.4878	0.295	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:3:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	H(C[3]C[3]O[3]C)	114.6660	0.278	4	114.6660	0.077	4	114.4878	0.295	12	114.4878	0.295	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	114.3420	0.000	1	114.3420	0.000	1	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(C[3]C[3]O[3]C)	114.6050	0.000	1	114.6050	0.000	1	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	114.3439	0.386	16	114.3439	0.149	16	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(CH3)	H(C[3]C[3]O[3]C)	114.5341	0.308	10	114.5341	0.095	10	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(CH3)	H(C[3]C[3]O[3]C)	113.4623	0.587	6	113.4623	0.345	6	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	H(C[3]C[3]O[3]C)	114.5507	1.275	3	114.5507	1.626	3	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(CCCH)	H(C[3]C[3]O[3]C)	115.7020	0.000	1	115.7020	0.000	1	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	H(C[3]C[3]O[3]C)	114.4460	0.000	1	114.4460	0.000	1	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	114.2043	0.291	6	114.2043	0.085	6	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	H(C[3]C[3]O[3]C)	114.8055	0.462	2	114.8055	0.213	2	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	113.7494	0.247	5	113.7494	0.061	5	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	113.8685	0.491	2	113.8685	0.242	2	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HO)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HO)(CH3)	H(C[3]C[3]O[3]C)	114.5020	0.000	1	114.5020	0.000	1	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CHHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CHHN)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	127.1730	0.000	1	127.1730	0.000	1	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:2:4:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CHHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CHHO)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	115.0990	0.649	5	115.0990	0.421	5	114.5386	3.098	61	114.5386	3.098	61	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(CH3)(H)	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(CH3)(H){1|N<4>,2|O<2>}	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,3|C<4>}	H(C[3]C[3]O[3]C)	116.0100	0.000	1	116.0100	0.000	1	116.0100	0.000	1	114.9571	0.832	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H)	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H){1|O<2>,2|C<4>}	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,4|C<4>}	H(C[3]C[3]O[3]C)	113.2600	0.000	1	113.2600	0.000	1	113.2600	0.000	1	114.9571	0.832	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	114.1970	0.448	2	114.1970	0.201	2	114.1970	0.201	2	114.9571	0.832	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>}	H(C[3]C[3]O[3]C)	116.4640	0.000	1	116.4640	0.000	1	116.4640	0.000	1	114.9571	0.832	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	C[3](C[4]C[4,6a]C[4]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[4]C[4,6a]C[4]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3]C[3]O[3]C)	114.6440	0.000	1	114.6440	0.000	1	115.1453	0.259	3	114.9571	0.832	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H){1|Br<1>,1|C<3>,1|C<4>}	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[3]C[3]O[3]C)	115.3960	0.375	2	115.3960	0.140	2	115.1453	0.259	3	114.9571	0.832	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCCH)(H)	C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCCH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(H){1|O<2>,3|C<4>}	H(C[3]C[3]O[3]C)	114.8910	0.000	1	114.8910	0.000	1	114.8780	0.000	2	114.9571	0.832	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CN[5]HH)(H)	C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CN[5]HH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3]O[3]C)	114.8650	0.000	1	114.8650	0.000	1	114.8780	0.000	2	114.9571	0.832	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:1:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H)	C[3](C[6]C[6]O[6]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]O[3]CH)(O[3]C[3])(H){2|C<4>,2|H<1>}	H(C[3]C[3]O[3]C)	115.2080	0.000	1	115.2080	0.000	1	115.2080	0.000	1	114.9571	0.832	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:3:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C-4:O[3]-2:C-3:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	H(C[3]C[3]O[3]C)	114.9230	0.000	1	114.9230	0.000	1	114.9230	0.000	1	114.8110	0.025	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:3:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:S-4:O[3]-2:S-3:	C[3]-4:	C[3](C[3]O[3]SS)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]SS)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(SC[6a]OO)(O[3]C[3])(SC[6a]O)	H(C[3]C[3]O[3]C)	114.6990	0.000	1	114.6990	0.000	1	114.6990	0.000	1	114.8110	0.025	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]C)	114.4780	0.011	2	114.4780	0.000	2	114.4780	0.000	2	113.8995	6.638	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCCH)(H)	C[3](C[3]O[3]CH)(C[6]C[6]2O)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCCH)(H){1|C<3>,1|C<4>,1|O<2>}	C[3](C[3]O[3]CH)(C[6]C[6]2O)(O[3]C[3])(CH3){1|H<1>,2|C<3>,2|C<4>}	H(C[3]C[3]O[3]C)	113.9873	0.192	3	113.9873	0.037	3	113.6225	9.140	8	113.8995	6.638	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3){1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3]O[3]C)	116.5460	0.000	1	113.2182	20.859	4	113.6225	9.140	8	113.8995	6.638	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCHH)(H)	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3){3|C<4>,3|H<1>}	H(C[3]C[3]O[3]C)	112.1090	4.889	3	113.2182	20.859	4	113.6225	9.140	8	113.8995	6.638	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:C[6]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CH3)(H)	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CH3)(H){1|H<1>,2|C<4>}	C[3](C[3]O[3]CH)(C[6]C[6]2H)(O[3]C[3])(CH3){2|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3]O[3]C)	114.1450	0.000	1	114.1450	0.000	1	113.6225	9.140	8	113.8995	6.638	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:2:4:1:	4:4:2:4:	4:	C[3]-4:O[3]-2:C-4:H-1:	C[6]-4:C[3]-4:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CHHO)(H)	C[3](C[6]C[6]O[6]H)(C[3]O[3]CH)(O[3]C[3])(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CHHO)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]O[3]CH)(O[3]C[3])(CH3){2|C<4>,2|H<1>}	H(C[3]C[3]O[3]C)	114.9580	0.000	1	114.9580	0.000	1	114.9580	0.000	1	113.8995	6.638	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	3:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(H)2	C[3](N[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]HH)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(H)2{4|C<3>}	C[3](N[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]HH)(H){2|H<1>,4|C<3>}	H(C[3]C[3]N[3]H)	117.7320	0.011	2	117.7320	0.000	2	117.7320	0.000	2	117.7320	0.000	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	3:4:3:1:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	114.6915	0.076	2	114.6915	0.006	2	114.6915	0.006	2	117.3146	0.917	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	3:4:3:1:	4:	C[3]-4:C[3]-3:H-1:H-1:	N[5]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2{1|C<2>,1|N<2>}	C[3](N[5]C[5]N[5])(C[3]C[3]HH)(C[3]C[3]H)(H){1|N<2>,1|N<3>}	H(C[3]C[3]2H)	117.7530	0.025	2	117.7530	0.001	2	117.7530	0.001	2	117.3146	0.917	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:Cl-1:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(Cl)(H)	C[3](C[6a]C[6a,6a]C[6a])(C[3]N[3]ClH)(N[3]C[3]S)(H)	H(C[3]C[3]N[3]Cl)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(Cl)(H){2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]N[3]ClH)(N[3]C[3]S)(H){1|H<1>,3|C<3>}	H(C[3]C[3]N[3]Cl)	115.4780	0.000	1	115.4780	0.000	1	115.4780	0.000	1	117.3146	0.917	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(H)2	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]C)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]H)	117.9990	0.724	2	117.9990	0.524	2	117.5732	0.285	24	117.3146	0.917	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]H)	117.5345	0.518	22	117.5345	0.268	22	117.5732	0.285	24	117.3146	0.917	29	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	3:4:3:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.8860	0.025	2	117.8860	0.001	2	117.8860	0.001	2	117.8502	0.002	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	3:4:3:3:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:C[3]-4:N[3]-3:C-3:	C[3]-4:	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]H)	117.8145	0.021	2	117.8145	0.000	2	117.8145	0.000	2	117.8502	0.002	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	3:4:3:4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[6a]-3:C[3]-4:N[3]-3:C-4:	C[3]-4:	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(CH3)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]H)	117.6475	0.016	2	117.6475	0.000	2	117.6475	0.000	2	117.6475	0.000	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:1:1:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	117.7370	0.531	31	117.7370	0.282	31	117.7305	0.316	33	117.6599	0.494	57	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:1:1:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	H(C[3]C[3]2H)	117.6295	1.268	2	117.6295	1.607	2	117.7305	0.316	33	117.6599	0.494	57	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]H)	117.8676	0.052	7	117.8676	0.003	7	117.8096	1.051	15	117.6599	0.494	57	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	117.7589	1.447	8	117.7589	2.093	8	117.8096	1.051	15	117.6599	0.494	57	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:1:1:	4:	C[3]-4:P[3]-3:H-1:H-1:	C[3]-4:P[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]P[3]HH)(P[3]C[3]Mo)(H)2	C[3](C[3]P[3]HH)(P[3]C[3]Mo)(H)2	H(C[3]C[3]P[3]H)	C[3](C[3]P[3]HH)(P[3]C[3]Mo)(H)2	C[3](C[3]P[3]HH)(P[3]C[3]Mo)(H)2	H(C[3]C[3]P[3]H)	117.1517	0.042	9	117.1517	0.002	9	117.1517	0.002	9	117.6599	0.494	57	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:3:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	H(C[3]C[3]N[3]H)	116.3095	1.780	2	116.3095	3.168	2	117.0565	1.800	4	117.0565	1.800	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:3:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	H(C[3]C[3]N[3]H)	117.8035	0.006	2	117.8035	0.000	2	117.0565	1.800	4	117.0565	1.800	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:3:2:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:C-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	H(C[3]C[3]2H)	117.8366	0.020	5	117.8366	0.000	5	117.8366	0.000	5	117.8366	0.000	5	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:3:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-3:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	H(C[3]C[3]2H)	114.9522	3.366	4	114.9522	11.327	4	114.9522	11.327	4	117.3089	10.069	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:3:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:N[5]-3:C-3:	C[3]-4:	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{2|C<3>}	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO){2|C<3>,2|O<1>}	H(C[3]C[3]2H)	120.1310	0.039	3	120.1310	0.002	3	120.1310	0.002	3	117.3089	10.069	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:3:3:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-3:C-3:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	H(C[3]C[3]N[3]H)	117.7890	0.017	2	117.7890	0.000	2	117.7890	0.000	2	117.3089	10.069	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:3:4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:N[5]-3:C-4:	C[3]-4:	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(CC[6a]HH){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	H(C[3]C[3]2H)	117.8985	0.006	2	117.8985	0.000	2	117.8985	0.000	2	117.8985	0.000	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	H(C[3]C[3]2H)	117.8132	1.224	4	117.8132	1.498	4	117.8132	1.498	4	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2H)	113.9930	0.967	2	113.9930	0.936	2	113.9930	0.936	2	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	H(C[3]C[3]N[3]H)	119.7540	5.660	2	119.7540	32.032	2	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	H(C[3]C[3]N[3]H)	117.8395	0.049	2	117.8395	0.002	2	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	H(C[3]C[3]N[3]H)	117.8187	0.058	4	117.8187	0.003	4	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	H(C[3]C[3]N[3]H)	117.7985	0.033	2	117.7985	0.001	2	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	H(C[3]C[3]N[3]H)	117.5010	1.976	2	117.5010	3.903	2	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	H(C[3]C[3]N[3]H)	117.7710	0.000	1	117.7710	0.000	1	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	H(C[3]C[3]N[3]H)	117.7485	0.050	2	117.7485	0.003	2	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	H(C[3]C[3]N[3]H)	119.3102	1.666	6	119.3102	2.774	6	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	H(C[3]C[3]N[3]H)	117.7930	0.006	2	117.7930	0.000	2	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	H(C[3]C[3]N[3]H)	117.7237	0.013	3	117.7237	0.000	3	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	H(C[3]C[3]N[3]H)	117.8040	0.238	2	117.8040	0.056	2	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	H(C[3]C[3]N[3]H)	117.8210	0.017	2	117.8210	0.000	2	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	H(C[3]C[3]N[3]H)	119.7120	0.055	2	119.7120	0.003	2	118.3007	2.281	32	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:S-4:H-1:	C[3]-4:	C[3](C[3]N[3]HS)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]HS)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]N[3]H)	117.9210	0.013	2	117.9210	0.000	2	117.9210	0.000	2	118.0175	2.853	40	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:2:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:C-4:O-2:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(CC[6]HO)(OC)	H(C[3]C[3]2H)	117.8435	0.158	2	117.8435	0.025	2	117.8435	0.025	2	117.8435	0.025	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:C[3]-3:S-4:C-3:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	H(C[3]C[3]2H)	118.4100	1.022	2	118.4100	1.045	2	118.4100	1.045	2	118.4100	1.045	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:3:4:4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CH3)2	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CC)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(N[3]C[3]S)(CH3)2	H(C[3]C[3]N[3]H)	117.6960	0.017	2	117.6960	0.000	2	117.6960	0.000	2	117.6960	0.000	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[6]-4:C[3]-4:C[3]-3:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H){1|H<1>,3|C<4>}	H(C[3]C[3]2H)	116.8020	1.197	4	116.8020	1.432	4	116.8020	1.432	4	116.6533	2.694	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:4:3:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|S<4>,2|H<1>}	H(C[3]C[3]N[3]H)	116.5865	2.480	4	116.5865	6.152	4	116.5865	6.152	4	116.6533	2.694	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:4:3:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:C[5]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[5]N[3]H)(N[3]C[3]C)(H)2	C[3](C[3]N[3]HH)(C[5]C[5]2H)(N[3]C[3]C)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]C[5]N[3]H)(N[3]C[3]C)(H)2{1|H<1>,2|C<4>}	C[3](C[3]N[3]HH)(C[5]C[5]2H)(N[3]C[3]C)(H){1|C<2>,1|C<4>,1|N<3>,3|H<1>}	H(C[3]C[3]N[3]H)	115.3115	0.631	2	115.3115	0.399	2	115.3115	0.399	2	116.6533	2.694	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:4:3:1:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[6]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6]N[3]H)(N[3]C[3]S)(H)2	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6]N[3]H)(N[3]C[3]S)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3]C[3]N[3]H)	117.8315	0.016	2	117.8315	0.000	2	117.8315	0.000	2	116.6533	2.694	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:1:1:	4:4:3:4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:C[6]-4:N[3]-3:C-4:	C[3]-4:	C[3](C[3]C[6]N[3]C)(N[3]C[3]S)(H)2	C[3](C[3]N[3]HH)(C[6]C[6]2H)(N[3]C[3]S)(CH3)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6]N[3]C)(N[3]C[3]S)(H)2{1|H<1>,2|C<4>}	C[3](C[3]N[3]HH)(C[6]C[6]2H)(N[3]C[3]S)(CH3){1|C<3>,1|C<4>,4|H<1>}	H(C[3]C[3]N[3]H)	117.6713	0.020	4	117.6713	0.000	4	117.6713	0.000	4	117.6713	0.000	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:2:3:1:	4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:Cl-1:	C[3]-4:	C[3](C[3]O[3]ClC)(C[6a]C[6a]2)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl)	H(C[3]C[6a]C[3]O[3])	C[3](C[3]O[3]ClC)(C[6a]C[6a]2)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl){2|C<3>}	H(C[3]C[6a]C[3]O[3])	115.2245	0.363	2	115.2245	0.132	2	115.1463	0.084	3	115.1463	0.084	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:2:3:1:	4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:Cl-1:	C[3]-4:	C[3](C[3]O[3]ClC)(C[6a]C[6a]2)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl)	H(C[3]C[6a]C[3]O[3])	C[3](C[3]O[3]ClC)(C[6a]C[6a]2)(O[3]C[3])(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl){2|C<3>}	H(C[3]C[6a]C[3]O[3])	114.9900	0.000	1	114.9900	0.000	1	115.1463	0.084	3	115.1463	0.084	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:3:2:1:	4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]O[3])	115.5293	0.172	4	115.5293	0.030	4	115.5293	0.030	4	115.5293	0.030	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:3:2:3:	4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CNO)	H(C[3]C[6a]C[3]O[3])	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CNO){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]O[3])	115.1100	0.000	1	115.1100	0.000	1	114.8405	0.145	2	116.1252	7.483	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:3:2:3:	4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(COO)	H(C[3]C[6a]C[3]O[3])	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(COO){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]O[3])	114.5710	0.000	1	114.5710	0.000	1	114.8405	0.145	2	116.1252	7.483	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:3:2:3:	4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:C[6a]-3:O[3]-2:N-3:	C[3]-4:	C[3](C[3]C[6a]O[3]N)(C[6a]C[6a]2)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(NOO)	H(C[3]C[6a]C[3]O[3])	C[3](C[3]C[6a]O[3]N)(C[6a]C[6a]2)(O[3]C[3])(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(NOO){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]O[3])	114.6080	0.000	1	114.6080	0.000	1	114.6080	0.000	1	116.1252	7.483	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:3:2:3:	4:	C[3]-4:C[6a]-3:S[3]-2:H-1:	C[3]-4:C[6a]-3:S[3]-2:C-3:	C[3]-4:	C[3](C[3]C[6a]S[3]C)(C[6a]C[6a]2)(S[3]C[3])(H)	C[3](C[3]C[6a]S[3]H)(C[6a]C[6a]2)(S[3]C[3])(CN[5]O)	H(C[3]C[6a]C[3]S[3])	C[3](C[3]C[6a]S[3]C)(C[6a]C[6a]2)(S[3]C[3])(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]S[3]H)(C[6a]C[6a]2)(S[3]C[3])(CN[5]O){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]S[3])	120.2120	0.000	1	120.2120	0.000	1	120.2120	0.000	1	116.1252	7.483	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:3:2:4:	4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:C[6a]-3:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCCO)	H(C[3]C[6a]C[3]O[3])	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCCO){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]O[3])	114.8340	0.000	1	114.8340	0.000	1	115.3600	0.553	2	115.3600	0.553	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:3:2:4:	4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:C[6a]-3:O[3]-2:C-4:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCHH)	H(C[3]C[6a]C[3]O[3])	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CCHH){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]O[3])	115.8860	0.000	1	115.8860	0.000	1	115.3600	0.553	2	115.3600	0.553	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:3:4:1:	4:	C[3]-4:C[3]-3:C-2:H-1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2C)	114.8380	0.000	1	114.8380	0.000	1	114.8380	0.000	1	114.9225	0.014	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-2:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CC)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CC)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	H(C[3]C[3]N[3]C)	115.0070	0.000	1	115.0070	0.000	1	115.0070	0.000	1	114.9225	0.014	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:4:2:1:	4:	C[3]-4:C[5]-3:O[3]-2:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H){2|C<3>,2|C<4>}	H(C[3]C[3]C[5]O[3])	117.2350	0.000	1	117.2350	0.000	1	117.2350	0.000	1	116.3640	1.517	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:2:1:	4:4:2:1:	4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]B[5,5]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(H)	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[6a]O[3]H)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	C[3](C[3]B[5,5]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(H){1|N<4>,2|C<3>,2|H<1>,2|O<2>}	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[6a]O[3]H)(O[3]C[3])(H){3|C<4>,4|C<3>}	H(C[3]C[6a]C[3]O[3])	115.4930	0.000	1	115.4930	0.000	1	115.4930	0.000	1	116.3640	1.517	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:3:4:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H)	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H){2|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3]N[3]C)	115.7210	0.000	1	115.7210	0.000	1	116.0115	0.169	2	116.0115	0.169	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:3:4:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H)	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](N[3]C[3]C[6])(C[6a]C[6a]2)(C[3]N[3]CH)(H){1|Cl<1>,1|C<3>,1|N<2>,2|C<4>,2|H<1>}	H(C[3]C[3]N[3]C)	116.3020	0.000	1	116.3020	0.000	1	116.0115	0.169	2	116.0115	0.169	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:4:3:1:	4:	C[3]-4:C[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]C)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	110.6060	0.000	1	110.6060	0.000	1	110.6060	0.000	1	114.8639	5.705	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	117.4570	0.000	1	117.4570	0.000	1	115.5735	2.616	6	114.8639	5.705	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	116.9620	0.000	1	116.9620	0.000	1	115.5735	2.616	6	114.8639	5.705	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	114.3850	0.000	1	114.3850	0.000	1	115.5735	2.616	6	114.8639	5.705	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	115.3650	0.000	1	115.3650	0.000	1	115.5735	2.616	6	114.8639	5.705	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	113.1540	0.000	1	113.1540	0.000	1	115.5735	2.616	6	114.8639	5.705	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	116.1180	0.000	1	116.1180	0.000	1	115.5735	2.616	6	114.8639	5.705	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:4:3:3:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:C-3:	C[3]-4:	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	123.9360	0.000	1	123.9360	0.000	1	123.9360	0.000	1	119.1990	44.878	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	3:4:3:3:	4:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[5a]-3:C[3]-4:N[3]-3:C[6a]-3:	C[3]-4:	C[3](C[3]C[5a]C[6a]N[3])(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[5a]C[6a]N[3])(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,7|C<3>}	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2){3|H<1>,8|C<3>}	H(C[3]C[6a]C[3]N[3])	114.4620	0.000	1	114.4620	0.000	1	114.4620	0.000	1	119.1990	44.878	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	115.0670	0.000	1	115.0670	0.000	1	115.7160	0.842	2	115.7160	0.842	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	116.3650	0.000	1	116.3650	0.000	1	115.7160	0.842	2	115.7160	0.842	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:C[3]-3:C[6]-3:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H){1|H<1>,2|C<3>}	H(C[3]C[3]2C)	115.8020	0.000	1	115.8020	0.000	1	115.8020	0.000	1	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:C[3]-3:C[6]-3:H-1:	C[3]-4:C[3]-3:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	H(C[3]C[3]2C[6])	C[3](C[3]C[3]CH)(C[3]C[3]H)(C[6]C[6]2)(H){1|H<1>,2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	H(C[3]C[3]2C[6])	112.0710	0.000	1	112.0710	0.000	1	112.0710	0.000	1	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]N[3])	115.5335	0.025	2	115.5335	0.001	2	114.5663	0.815	6	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]N)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]N)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]N)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]N)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]N[3])	114.3545	0.414	2	114.3545	0.171	2	114.5663	0.815	6	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]N[3])	113.8110	0.897	2	113.8110	0.804	2	114.5663	0.815	6	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:N[3]-3:C-3:Cl-1:	C[3]-4:	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl){2|C<3>}	H(C[3]C[6a]C[3]N[3])	113.5457	0.179	3	113.5457	0.032	3	113.5457	0.032	3	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	H(C[3]C[3]N[3]C)	116.1905	1.232	2	116.1905	1.519	2	116.1905	1.519	2	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	H(C[3]C[6a]C[3]N[3])	113.5770	0.000	1	114.5032	0.296	6	114.5032	0.296	6	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	H(C[3]C[6a]C[3]N[3])	114.4860	0.170	2	114.5032	0.296	6	114.5032	0.296	6	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|C<4>,1|H<1>,6|C<3>}	H(C[3]C[6a]C[3]N[3])	115.0440	0.000	1	114.5032	0.296	6	114.5032	0.296	6	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:1:	4:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,6|C<3>}	H(C[3]C[6a]C[3]N[3])	114.7130	0.461	2	114.5032	0.296	6	114.5032	0.296	6	114.4899	1.289	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:3:	4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:C[6a]-3:N[3]-3:	C[3]-4:	C[3](C[3]C[6a]2N[3])(C[6a]C[6a]2)(N[3]C[3]C)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)2(N[3]C[3]C)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]2N[3])(C[6a]C[6a]2)(N[3]C[3]C)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)2(N[3]C[3]C){4|H<1>,6|C<3>}	H(C[3]C[6a]C[3]N[3])	114.1810	0.000	1	114.1810	0.000	1	114.1810	0.000	1	114.4645	0.161	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:3:	4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:N[3]-3:C-3:	C[3]-4:	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]N[3])	114.7480	0.000	1	114.7480	0.000	1	114.7480	0.000	1	114.4645	0.161	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:4:	4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:C[6a]-3:N[3]-3:C-4:	C[3]-4:	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]H)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]H)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(CC3){1|H<1>,1|N<3>,4|C<3>}	H(C[3]C[6a]C[3]N[3])	113.1800	2.185	2	113.1800	4.774	2	113.1800	4.774	2	113.4973	2.245	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:4:	4:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:B[5]-3:C-4:	C[3]-4:	C[3](C[3]B[5]N[3]C)(N[3]C[3]N[5])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]B[5]N[3]C)(N[3]C[3]N[5])(C[6a]C[6a]2)(H){2|H<1>,2|O<2>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]N[5])(B[5]O[5]2)(CCHO){2|C<4>,4|C<3>}	H(C[3]C[6a]C[3]N[3])	114.6970	0.000	1	114.6970	0.000	1	114.6970	0.000	1	113.4973	2.245	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:3:4:	4:	C[3]-4:N[3]-3:C[6a]-3:H-1:	C[3]-4:N[3]-3:C[6a]-3:Si-4:	C[3]-4:	C[3](C[3]C[6a]N[3]Si)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(SiC3)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]Si)(N[3]C[6a]C[3])(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[6a]C[6a]2)(SiC3){2|H<1>,6|C<3>}	H(C[3]C[6a]C[3]N[3])	112.9320	0.000	1	112.9320	0.000	1	112.9320	0.000	1	113.4973	2.245	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:N[3]-3:C-4:Cl-1:	C[3]-4:	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]HN)(Cl)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]N[3]ClC)(C[6a]C[6a]2)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]HN)(Cl){2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.3310	0.000	1	114.3310	0.000	1	114.3310	0.000	1	115.2737	2.446	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	H(C[3]C[3]N[3]C)	117.0790	0.000	1	117.0790	0.000	1	115.7450	3.559	2	115.2737	2.446	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	H(C[3]C[3]N[3]C)	114.4110	0.000	1	114.4110	0.000	1	115.7450	3.559	2	115.2737	2.446	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:3:4:4:	4:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	H(C[3]C[3]N[3]C)	114.3280	0.231	4	114.3280	0.053	4	114.3280	0.053	4	114.3280	0.053	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:3:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[5]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[5]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H)	C[3](C[5]N[3,5]O[5]H)(C[3]C[6a]N[3]H)(N[3]C[3]H)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[5]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	C[3](C[5]N[3,5]O[5]H)(C[3]C[6a]N[3]H)(N[3]C[3]H)(H){2|C<3>,3|C<4>}	H(C[3]C[6a]C[3]N[3])	114.3180	0.000	1	114.3180	0.000	1	114.3180	0.000	1	114.3180	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	N[3]-3:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H)	C[3](N[3]N[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]CH)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]N[6a]C[3])(CClHH)(H){4|C<3>}	C[3](N[3]N[6a]C[3])(C[6a]C[6a]2)(C[3]N[3]CH)(H){2|H<1>,4|C<3>}	H(C[3]C[3]N[3]C)	113.4650	0.000	1	113.4650	0.000	1	113.4650	0.000	1	113.4650	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[5a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[5a]N[3]H)(N[3]C[3]S)(CHHN)(H)	C[3](C[5a]C[5a,6a]C[5a])(C[3]N[3]CH)(N[3]C[3]S)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[5a]N[3]H)(N[3]C[3]S)(CHHN)(H){2|C<3>}	C[3](C[5a]C[5a,6a]C[5a])(C[3]N[3]CH)(N[3]C[3]S)(H){1|N<3>,3|C<3>}	H(C[3]C[3]N[3]C)	117.1000	0.000	1	117.1000	0.000	1	117.1000	0.000	1	115.2574	1.510	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	113.0890	0.000	1	113.0890	0.000	1	115.1532	1.126	6	115.2574	1.510	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]HO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	115.4795	0.231	2	115.4795	0.053	2	115.1532	1.126	6	115.2574	1.510	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CC[6a]OP)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	115.6920	0.000	1	115.6920	0.000	1	115.1532	1.126	6	115.2574	1.510	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CC[6a]HO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	115.1260	0.000	1	115.1260	0.000	1	115.1532	1.126	6	115.2574	1.510	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(CHHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]H)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]C)	116.0530	0.000	1	116.0530	0.000	1	115.1532	1.126	6	115.2574	1.510	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:3:1:	4:	C[3]-4:N[3]-3:S-4:H-1:	C[6a]-3:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]HS)(N[3]C[3]S)(H)	H(C[3]C[3]N[3]S)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]HS)(N[3]C[3]S)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]S)	114.0400	0.000	1	114.0400	0.000	1	114.0400	0.000	1	115.2574	1.510	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H){1|O<2>,2|H<1>,3|C<3>}	C[3](C[5a]C[5a]O[5a])(C[3]C[6a]C[3]H)(C[3]C[3]CN)(H){1|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	112.0000	0.000	1	112.0000	0.000	1	112.0000	0.000	1	113.6075	1.296	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|S<4>,4|C<3>}	H(C[3]C[6a]C[3]2)	114.3660	0.382	2	114.3660	0.146	2	114.3660	0.146	2	113.6075	1.296	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.6980	0.000	1	113.6980	0.000	1	113.6980	0.000	1	113.6075	1.296	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:4:2:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC){1|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.2680	0.000	1	113.2680	0.000	1	113.2680	0.000	1	113.2680	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:4:4:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H)	C[3](C[6,6]Ge[3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H){1|Ge<4>,2|H<1>,3|C<3>}	C[3](C[6,6]Ge[3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3){1|Ge<4>,1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	112.7750	0.000	1	112.7750	0.000	1	113.0680	0.172	2	113.0680	0.172	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	3:4:4:4:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H)	C[3](C[6,6]Ge[5,3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H){1|Ge<4>,2|H<1>,3|C<3>}	C[3](C[6,6]Ge[5,3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3){1|Ge<4>,1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.3610	0.000	1	113.3610	0.000	1	113.0680	0.172	2	113.0680	0.172	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]C)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	H(C[3]C[3]2C)	118.0520	2.810	2	118.0520	7.896	2	118.0520	7.896	2	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	H(C[3]C[3]2S)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	H(C[3]C[3]2S)	110.5800	0.000	1	110.5800	0.000	1	110.5800	0.000	1	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]C)	116.5830	0.000	1	116.5830	0.000	1	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]C)	115.0460	0.000	1	115.0460	0.000	1	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]C)	114.5345	0.159	2	114.5345	0.025	2	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]C)	113.8200	0.000	1	113.8200	0.000	1	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CC[6a]2O)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	H(C[3]C[3]N[3]C)	121.2900	0.000	1	121.2900	0.000	1	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]H)(CN[6]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	H(C[3]C[3]N[3]C)	115.6970	0.000	1	115.6970	0.000	1	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	114.9100	0.000	1	114.9100	0.000	1	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	115.1610	1.162	3	115.1610	1.351	3	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	115.5590	0.000	1	115.5590	0.000	1	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	114.5015	0.104	2	114.5015	0.011	2	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]CH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	115.4020	0.000	1	115.4020	0.000	1	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]FH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	116.5190	0.000	1	116.5190	0.000	1	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6a]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]C)	117.6890	0.000	1	117.6890	0.000	1	115.6512	3.157	17	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:1:1:	4:	C[3]-4:N[3]-3:S-4:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]N[3]HS)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]S)	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]N[3]HS)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]S)	116.6030	0.000	1	116.6030	0.000	1	116.6030	0.000	1	115.6837	4.827	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:2:1:	4:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:C-2:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(CN)(H)	H(C[3]C[3]2S)	118.5790	0.000	1	118.5790	0.000	1	118.5790	0.000	1	117.0980	4.387	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:2:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-2:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CC)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CC)(H)	H(C[3]C[3]N[3]C)	115.6170	0.000	1	115.6170	0.000	1	115.6170	0.000	1	117.0980	4.387	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:3:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:Br-1:	C[3]-4:	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]BrC)(N[3]C[3]S)(CBrCH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	H(C[3]C[3]N[3]C)	116.6010	0.000	1	116.6010	0.000	1	116.6010	0.000	1	115.6180	1.094	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:3:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	H(C[3]C[3]N[3]C)	115.7340	0.000	1	115.7340	0.000	1	115.1265	0.738	2	115.6180	1.094	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:3:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CF3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	H(C[3]C[3]N[3]C)	114.5190	0.000	1	114.5190	0.000	1	115.1265	0.738	2	115.6180	1.094	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:3:3:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:C-3:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	H(C[3]C[3]N[3]C)	114.5110	0.000	1	114.5110	0.000	1	114.5110	0.000	1	114.5110	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:3:4:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[5a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH){1|N<3>,3|H<1>,6|C<3>}	H(C[3]C[6a]C[3]2)	113.9930	0.000	1	113.9930	0.000	1	113.9930	0.000	1	112.2450	2.324	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:3:4:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]CH)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]CH){4|H<1>,6|C<3>}	H(C[3]C[6a]C[3]2)	111.1920	0.000	1	111.1920	0.000	1	111.3710	0.064	2	112.2450	2.324	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:3:4:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]HH){4|H<1>,6|C<3>}	H(C[3]C[6a]C[3]2)	111.5500	0.000	1	111.5500	0.000	1	111.3710	0.064	2	112.2450	2.324	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2S)	107.6650	6.682	2	107.6650	44.651	2	107.6650	44.651	2	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H){2|C<4>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H){2|C<4>,3|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.8726	0.746	8	113.8726	0.557	8	114.0018	0.700	36	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	114.6280	0.122	2	114.6280	0.015	2	114.0018	0.700	36	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<4>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.7133	0.537	3	113.8222	0.803	20	114.0018	0.700	36	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<4>,4|C<3>}	H(C[3]C[6a]C[3]2)	114.1833	0.105	3	113.8222	0.803	20	114.0018	0.700	36	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.7681	1.045	14	113.8222	0.803	20	114.0018	0.700	36	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.9525	0.732	2	113.9525	0.536	2	114.0018	0.700	36	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	114.8270	0.000	1	114.8700	0.074	4	114.0018	0.700	36	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,4|C<3>}	H(C[3]C[6a]C[3]2)	114.6260	0.000	1	114.8700	0.074	4	114.0018	0.700	36	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	115.0135	0.347	2	114.8700	0.074	4	114.0018	0.700	36	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	H(C[3]C[3]N[3]C)	114.5490	0.000	1	114.5490	0.000	1	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHNP)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHNP)(H)	H(C[3]C[3]N[3]C)	114.9345	0.013	2	114.9345	0.000	2	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	H(C[3]C[3]N[3]C)	114.0900	0.000	1	114.0900	0.000	1	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCHO)(H)	H(C[3]C[3]N[3]C)	114.9950	0.000	1	114.9950	0.000	1	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHNP)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHNP)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	H(C[3]C[3]N[3]C)	113.2540	0.300	2	113.2540	0.090	2	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHOP)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CF3)(H)	H(C[3]C[3]N[3]C)	114.4970	0.000	1	114.4970	0.000	1	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(H)	H(C[3]C[3]N[3]C)	114.7643	0.511	4	114.7643	0.261	4	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	H(C[3]C[3]N[3]C)	115.9630	0.000	1	115.9630	0.000	1	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHN)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHN)(H)	H(C[3]C[3]N[3]C)	114.2670	0.028	2	114.2670	0.001	2	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	H(C[3]C[3]N[3]C)	114.9630	0.000	1	114.9630	0.000	1	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(H)	H(C[3]C[3]N[3]C)	114.1510	0.000	1	114.1510	0.000	1	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HO)(H)	H(C[3]C[3]N[3]C)	114.1570	0.000	1	114.1570	0.000	1	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]HH)(H)	H(C[3]C[3]N[3]C)	117.1690	0.334	2	117.1690	0.111	2	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:1:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CHHO)(H)	H(C[3]C[3]N[3]C)	117.4635	7.592	2	117.4635	57.642	2	115.0272	4.343	22	114.1666	4.444	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:2:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(CN){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.0100	0.000	1	113.0100	0.000	1	113.6170	0.737	2	114.6097	0.780	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:2:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	114.2240	0.000	1	114.2240	0.000	1	113.6170	0.737	2	114.6097	0.780	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:2:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-2:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	H(C[3]C[3]N[3]C)	115.0690	0.267	2	115.0690	0.071	2	115.0068	0.296	5	114.6097	0.780	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:2:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-2:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)(CC)	H(C[3]C[3]N[3]C)	114.9653	0.742	3	114.9653	0.550	3	115.0068	0.296	5	114.6097	0.780	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:3:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.0447	1.402	3	113.0447	1.965	3	112.3761	9.773	14	112.3761	9.773	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:3:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	111.9696	3.856	9	111.9696	14.865	9	112.3761	9.773	14	112.3761	9.773	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:3:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HN)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HN)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	113.2030	0.049	2	113.2030	0.002	2	112.3761	9.773	14	112.3761	9.773	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:4:	4:	C[3]-4:C[3]-3:C-4:H-1:	C[3]-4:C[3]-3:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]C)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HO)(CH3)	H(C[3]C[3]2C)	113.8090	0.000	1	113.8090	0.000	1	113.8090	0.000	1	114.3027	0.618	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:4:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	112.8440	0.000	1	112.8440	0.000	1	113.4305	0.688	2	114.3027	0.618	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:4:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	114.0170	0.000	1	114.0170	0.000	1	113.4305	0.688	2	114.3027	0.618	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:4:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]H)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]H)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(CCHH)(CH3)	H(C[3]C[3]N[3]C)	113.3355	0.200	2	113.3355	0.040	2	114.4344	0.562	17	114.3027	0.618	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:4:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHH)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)(CH3)	H(C[3]C[3]N[3]C)	113.4115	0.743	2	113.4115	0.552	2	114.4344	0.562	17	114.3027	0.618	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:4:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHH)2	H(C[3]C[3]N[3]C)	114.7430	0.000	1	114.7430	0.000	1	114.4344	0.562	17	114.3027	0.618	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:4:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CCHN)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	H(C[3]C[3]N[3]C)	114.6298	0.401	4	114.6298	0.161	4	114.4344	0.562	17	114.3027	0.618	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:4:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CH3)2	H(C[3]C[3]N[3]C)	114.6660	0.194	4	114.6660	0.038	4	114.4344	0.562	17	114.3027	0.618	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:4:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCHO)(CH3)	H(C[3]C[3]N[3]C)	114.8600	0.833	3	114.8600	0.694	3	114.4344	0.562	17	114.3027	0.618	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:3:4:4:	4:	C[3]-4:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-4:C-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCo2C)(CH3)	H(C[3]C[3]N[3]C)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CHHO)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCo2C)(CH3)	H(C[3]C[3]N[3]C)	115.3850	0.000	1	115.3850	0.000	1	114.4344	0.562	17	114.3027	0.618	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(Br)2{2|C<3>}	H(C[3]C[6a]C[3]2)	112.5320	0.000	1	112.5320	0.000	1	113.6856	0.762	10	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	H(C[3]C[6a]C[3]2)	113.3112	0.400	5	113.8138	0.673	9	113.6856	0.762	10	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.4420	0.796	4	113.8138	0.673	9	113.6856	0.762	10	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	115.1590	0.000	1	115.1590	0.000	1	115.1590	0.000	1	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[6a]C[3]2)	113.6270	0.000	1	113.6270	0.000	1	113.6270	0.000	1	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2{2|C<3>,2|O<2>}	H(C[3]C[6a]C[3]2)	114.7530	0.000	1	114.7530	0.000	1	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,3|C<4>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2{2|C<3>,3|C<4>}	H(C[3]C[6a]C[3]2)	114.5090	0.000	1	114.5090	0.000	1	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	113.3182	0.414	5	113.8130	0.650	9	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	114.4315	0.766	4	113.8130	0.650	9	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|N<2>,3|C<3>}	H(C[3]C[6a]C[3]2)	114.3145	0.370	2	114.8265	0.398	4	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|N<3>,3|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|H<1>,2|C<3>,2|N<3>}	H(C[3]C[6a]C[3]2)	115.2720	0.000	1	114.8265	0.398	4	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<4>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{2|C<4>,3|C<3>}	H(C[3]C[6a]C[3]2)	115.4050	0.000	1	114.8265	0.398	4	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]2)	115.1480	0.000	1	115.1480	0.000	1	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2{2|C<3>,2|C<4>}	H(C[3]C[6a]C[3]2)	114.5900	0.000	1	114.5900	0.000	1	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	H(C[3]C[6a]C[3]2)	113.9880	0.000	1	113.9880	0.000	1	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	H(C[3]C[6a]C[3]2)	114.0030	0.000	1	114.0030	0.000	1	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{1|N<2>,3|C<3>}	H(C[3]C[6a]C[3]2)	113.2190	0.000	1	114.3298	12.850	13	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	H(C[3]C[6a]C[3]2)	114.4224	3.728	12	114.3298	12.850	13	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	H(C[3]C[6a]C[3]2)	114.7850	0.000	1	114.6182	0.324	5	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)2(H)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	H(C[3]C[6a]C[3]2)	114.5765	0.649	4	114.6182	0.324	5	114.3241	4.635	37	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	N[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:N[3]-4:H-1:H-1:	C[3]-4:	C[3](N[3]C[3]CuH)(C[6a]C[6a]2)(C[3]N[3]HH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]CuH)(H)2	H(C[3]C[6a]C[3]N[3])	C[3](N[3]C[3]CuH)(C[6a]C[6a]2)(C[3]N[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]CuH)(H)2{2|C<3>}	H(C[3]C[6a]C[3]N[3])	114.9555	0.444	4	114.9555	0.197	4	114.9555	0.197	4	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	P[3]-4:C[5]-3:C[3]-4:H-1:	P[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](P[3]C[6a]C[3]W)(C[5]C[5]P[5])(C[3]P[3]HH)(H)	C[3](P[3]C[6a]C[3]W)(C[3]C[5]P[3]H)(H)2	H(C[3]C[3]C[5]P[3])	C[3](P[3]C[6a]C[3]W)(C[5]C[5]P[5])(C[3]P[3]HH)(H){1|C<4>,1|W<6>,5|C<3>}	C[3](P[3]C[6a]C[3]W)(C[3]C[5]P[3]H)(H)2{1|P<4>,3|C<3>}	H(C[3]C[3]C[5]P[3])	112.9840	0.000	1	112.9840	0.000	1	112.9840	0.000	1	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:1:1:	4:	P[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:P[3]-4:H-1:H-1:	C[3]-4:	C[3](P[3]C[3]FeC)(C[6a]C[6a]2)(C[3]P[3]HH)(H)	C[3](C[3]C[6a]P[3]H)(P[3]C[3]FeC)(H)2	H(C[3]C[6a]C[3]P[3])	C[3](P[3]C[3]FeC)(C[6a]C[6a]2)(C[3]P[3]HH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]P[3]H)(P[3]C[3]FeC)(H)2{2|C<3>}	H(C[3]C[6a]C[3]P[3])	113.2460	0.000	1	113.2460	0.000	1	113.2460	0.000	1	114.2125	3.397	55	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:2:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H)	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H){1|Ge<4>,2|H<1>,3|C<3>}	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H){1|Ge<4>,3|C<3>}	H(C[3]C[6a]C[3]2)	113.0715	0.388	2	113.0715	0.151	2	113.0715	0.151	2	113.0715	0.151	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:2:2:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)2(CN)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(CN)2{4|C<3>}	H(C[3]C[6a]C[3]2)	114.6470	0.106	2	114.6470	0.011	2	114.6470	0.011	2	114.6470	0.011	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	H(C[3]C[6a]C[3]2)	114.5360	0.000	1	114.5360	0.000	1	114.5360	0.000	1	113.5639	0.881	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	H(C[3]C[6a]C[3]2)	114.5730	0.000	1	114.5730	0.000	1	113.4229	0.940	16	113.5639	0.881	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	111.9090	0.000	1	111.9090	0.000	1	113.4229	0.940	16	113.5639	0.881	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	H(C[3]C[6a]C[3]2)	113.8490	0.092	2	113.8490	0.008	2	113.4229	0.940	16	113.5639	0.881	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)2(CCH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(CCH)(H){4|C<3>}	H(C[3]C[6a]C[3]2)	113.4935	1.319	2	113.4935	1.739	2	113.4229	0.940	16	113.5639	0.881	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H){4|C<3>}	H(C[3]C[6a]C[3]2)	113.6370	0.659	2	113.6370	0.434	2	113.4229	0.940	16	113.5639	0.881	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)2(CNO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(CNO)(H){4|C<3>}	H(C[3]C[6a]C[3]2)	113.2906	1.049	8	113.2906	1.100	8	113.4229	0.940	16	113.5639	0.881	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HN)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HN)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H){4|C<3>}	H(C[3]C[6a]C[3]2)	113.2075	0.045	2	113.2075	0.002	2	113.2075	0.002	2	113.5639	0.881	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	H(C[3]C[6a]C[3]2)	114.5460	0.000	1	114.5460	0.000	1	114.5460	0.000	1	113.5639	0.881	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H){2|C<3>,2|C<4>,4|H<1>}	H(C[3]C[6a]C[3]2)	114.5790	0.000	1	114.5790	0.000	1	114.5790	0.000	1	113.5639	0.881	21	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:3:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2{4|C<3>}	H(C[3]C[6a]C[3]2)	112.9840	0.000	1	112.9840	0.000	1	112.9840	0.000	1	113.2313	1.011	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:3:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H){1|O<2>,2|H<1>,3|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	H(C[3]C[6a]C[3]2)	112.0460	0.000	1	112.0460	0.000	1	113.3137	1.475	3	113.2313	1.011	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:3:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CN)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH){4|C<3>}	H(C[3]C[6a]C[3]2)	113.9475	0.735	2	113.9475	0.540	2	113.3137	1.475	3	113.2313	1.011	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:3:4:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C[3]-4:	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH)	H(C[3]C[6a]C[3]2)	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	H(C[3]C[6a]C[3]2)	114.7470	0.000	1	114.7470	0.000	1	114.7470	0.000	1	114.7470	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	H(C[3]C[6a]C[3]2)	113.4045	0.520	2	113.4045	0.270	2	113.7767	0.551	3	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	H(C[3]C[6a]C[3]2)	114.5210	0.000	1	114.5210	0.000	1	113.7767	0.551	3	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H){2|C<3>,2|O<2>}	H(C[3]C[6a]C[3]2)	114.4990	0.000	1	114.4990	0.000	1	113.8839	1.129	14	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,3|C<4>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H){2|C<3>,3|C<4>}	H(C[3]C[6a]C[3]2)	113.4045	0.530	2	113.4045	0.281	2	113.8839	1.129	14	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|C<3>,2|H<1>,2|S<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H){1|C<4>,2|C<3>,2|S<2>}	H(C[3]C[6a]C[3]2)	113.2700	0.000	1	113.2700	0.000	1	113.8839	1.129	14	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,6|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H){6|C<3>}	H(C[3]C[6a]C[3]2)	111.1520	0.000	1	111.1520	0.000	1	113.8839	1.129	14	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H){4|C<3>}	H(C[3]C[6a]C[3]2)	115.6200	0.000	1	115.6200	0.000	1	113.8839	1.129	14	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<4>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(CHHO)(H){4|C<3>}	H(C[3]C[6a]C[3]2)	113.7073	0.548	3	114.1280	0.319	8	113.8839	1.129	14	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(CHHO)(H){4|C<3>}	H(C[3]C[6a]C[3]2)	114.3804	0.443	5	114.1280	0.319	8	113.8839	1.129	14	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H)	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H){2|C<4>,3|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H){1|H<1>,7|C<3>}	H(C[3]C[6a]C[3]2)	113.8955	0.754	8	113.8955	0.569	8	113.8955	0.569	8	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|C<3>,2|H<1>,2|S<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H){2|C<3>,2|C<4>}	H(C[3]C[6a]C[3]2)	113.2420	0.000	1	113.2420	0.000	1	114.6400	1.471	3	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<4>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H){2|C<3>,2|C<4>,4|H<1>}	H(C[3]C[6a]C[3]2)	115.4090	0.000	1	115.4090	0.000	1	114.6400	1.471	3	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|N<3>,3|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H){1|C<4>,1|N<3>,4|C<3>}	H(C[3]C[6a]C[3]2)	115.2690	0.000	1	115.2690	0.000	1	114.6400	1.471	3	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	112.9880	0.000	1	112.9880	0.000	1	113.7885	1.282	2	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H){2|C<3>}	H(C[3]C[6a]C[3]2)	114.5890	0.000	1	114.5890	0.000	1	113.7885	1.282	2	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:1:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H)	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[3]C[6a]C[3]2)	113.6140	0.000	1	113.6140	0.000	1	113.6140	0.000	1	113.9348	0.858	31	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:3:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO){2|C<3>}	H(C[3]C[6a]C[3]2)	112.5230	0.000	1	112.5230	0.000	1	112.7430	0.097	2	112.7430	0.097	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:3:4:1:	4:4:4:3:	4:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO){2|C<3>}	H(C[3]C[6a]C[3]2)	112.9630	0.000	1	112.9630	0.000	1	112.7430	0.097	2	112.7430	0.097	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:3:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[5]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2	C[3](C[5]N[5]O[5])2(C[3]C[3]HH)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2{2|N<3>,2|O<2>}	C[3](C[5]N[5]O[5])2(C[3]C[3]HH)2{1|Ni<4>,4|C<4>}	H(C[3]C[3]2H)	117.6104	0.070	8	117.6104	0.005	8	117.6104	0.005	8	117.5406	0.781	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:3:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]HH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2{4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]HH){4|C<3>,4|H<1>}	H(C[3]C[3]2H)	117.6210	0.042	2	117.6210	0.002	2	117.4475	2.005	6	117.5406	0.781	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:3:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)2(C[3]C[3]CH)(C[3]C[3]HH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2{4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]CH)(C[3]C[3]HH){4|C<3>,4|H<1>}	H(C[3]C[3]2H)	117.3410	1.119	2	117.3410	1.251	2	117.4475	2.005	6	117.5406	0.781	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:3:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2	C[3](C[6a]C[6a]2)2(C[3]C[3]FF)(C[3]C[3]HH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2{4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]FF)(C[3]C[3]HH){4|C<3>,4|H<1>}	H(C[3]C[3]2H)	117.3805	2.947	2	117.3805	8.682	2	117.4475	2.005	6	117.5406	0.781	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H)	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H)	H(C[3]C[3]2Cl)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H){1|C<3>,1|S<2>}	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	H(C[3]C[3]2Cl)	115.6030	0.000	1	115.6030	0.000	1	115.6030	0.000	1	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:F-1:	C[3]-4:	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F)	H(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]FH)(C[3]C[3]FI)(F){2|C<3>,2|H<1>}	H(C[3]C[3]2F)	116.9390	0.000	1	116.9390	0.000	1	116.9390	0.000	1	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	H(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2F)	116.2390	0.358	3	116.2390	0.128	3	116.2390	0.128	3	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H)	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H)	H(C[3]C[3]2F)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H){2|C<3>}	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	H(C[3]C[3]2F)	117.3880	0.000	1	117.3880	0.000	1	117.3880	0.000	1	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	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>}	H(C[3]C[3]2H)	117.6910	0.076	2	117.6910	0.006	2	117.7565	0.009	22	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	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>}	H(C[3]C[3]2H)	117.7931	0.137	8	117.7836	0.013	12	117.7565	0.009	22	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[5]C[5,5]C[5])(C[3]C[3]HH)2(H){2|C<4>,3|C<3>}	H(C[3]C[3]2H)	117.7645	0.046	4	117.7836	0.013	12	117.7565	0.009	22	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|P<5>}	C[3](C[5]C[5]P[5])(C[3]C[3]HH)2(H){1|O<2>,5|C<3>}	H(C[3]C[3]2H)	117.7488	0.050	4	117.7488	0.002	4	117.7565	0.009	22	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<3>}	C[3](C[5]C[5]S[5])(C[3]C[3]HH)2(H){1|B<4>,1|C<4>,2|C<3>}	H(C[3]C[3]2H)	117.7160	0.040	4	117.7160	0.002	4	117.7565	0.009	22	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[5a]C[5a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[5a]C[5a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|N<2>,1|N<3>,2|C<3>}	H(C[3]C[3]2H)	117.5045	0.050	2	117.5045	0.003	2	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2{1|C<3>,1|S<2>}	C[3](C[5a]C[5a]S[5a])(C[3]C[3]ClH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.8000	0.000	1	117.8000	0.000	1	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|H<1>,1|N<3>,2|C<3>}	H(C[3]C[3]2H)	117.7468	0.038	4	117.7468	0.001	4	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,1|N<3>}	H(C[3]C[3]2H)	117.7260	0.035	4	117.7249	0.003	23	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|O<2>,2|N<2>}	H(C[3]C[3]2H)	117.7110	0.019	4	117.7249	0.003	23	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[3]C[3]2H)	117.7310	0.054	4	117.7249	0.003	23	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,1|S<4>,2|C<3>}	H(C[3]C[3]2H)	117.7657	0.086	4	117.7249	0.003	23	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.6957	0.029	3	117.7249	0.003	23	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){2|C<3>,2|N<2>}	H(C[3]C[3]2H)	117.7125	0.078	4	117.7249	0.003	23	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	H(C[3]C[3]2H)	115.5938	1.637	4	116.5149	2.661	7	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[5a]C[5a]O[5a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7430	0.030	3	116.5149	2.661	7	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]C[5a]S[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	C[3](C[5a]C[5a]S[5a])(C[3]C[3]HH)2(H){1|B<4>,2|C<3>}	H(C[3]C[3]2H)	117.7447	0.042	4	117.7447	0.002	4	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a,5a]N[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[5a]N[5a,5a]N[5a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	H(C[3]C[3]2H)	117.7353	0.030	6	117.7353	0.001	6	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a,6a]N[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[5a]N[5a,6a]N[5a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	H(C[3]C[3]2H)	115.6005	1.850	24	115.6005	3.422	24	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|C<3>,1|H<1>,1|N<2>}	H(C[3]C[3]2H)	117.7067	0.048	4	117.6936	0.013	28	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7057	0.030	4	117.6936	0.013	28	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[5a]N[5a]2)(C[3]C[3]HH)2(H){1|C<3>,1|O<2>}	H(C[3]C[3]2H)	117.6886	0.131	20	117.6936	0.013	28	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5a]N[5a]O[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|O<2>}	C[3](C[5a]N[5a]O[5a])(C[3]C[3]HH)2(H){1|C<3>,1|N<2>}	H(C[3]C[3]2H)	116.3549	2.789	8	116.3549	7.776	8	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]C)(H)2	C[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]C)(H)2{1|N<2>,1|O<2>,2|C<3>}	C[3](C[5a]N[5a]O[5a])(C[3]C[6a]C[3]C)(C[3]C[3]HH)(H){4|C<3>}	H(C[3]C[3]2H)	117.5315	0.011	2	117.5315	0.000	2	117.0660	2.185	109	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|N<3>,3|C<3>}	H(C[3]C[3]2H)	117.7197	0.039	3	117.7197	0.002	3	117.6949	0.003	15	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6]N[6])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[6]C[6]N[6])(C[3]C[3]HH)2(H){1|H<1>,1|S<4>,2|C<3>}	H(C[3]C[3]2H)	117.7232	0.020	4	117.7232	0.000	4	117.6949	0.003	15	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]N[6,6]N[6])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[6]N[6,6]N[6])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	H(C[3]C[3]2H)	117.7195	0.016	4	117.7195	0.000	4	117.6949	0.003	15	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|N<2>,3|C<3>}	C[3](C[6]C[6,6a]N[6])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|S<4>,4|C<3>}	H(C[3]C[3]2H)	117.6232	0.046	4	117.6232	0.002	4	117.6949	0.003	15	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2{1|H<1>,3|C<4>,4|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]3)(H){3|C<4>,3|H<1>,4|C<3>}	H(C[3]C[3]2H)	116.9805	0.128	2	116.9805	0.016	2	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|Br<1>,1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.5285	0.006	2	117.6494	0.387	53	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3]2H)	117.6977	0.360	13	117.6494	0.387	53	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.7255	0.013	2	117.6494	0.387	53	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|F<1>}	H(C[3]C[3]2H)	117.6015	0.037	2	117.6494	0.387	53	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.6364	0.749	34	117.6494	0.387	53	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|N<2>,2|C<3>}	H(C[3]C[3]2H)	118.3600	2.242	2	118.3600	5.024	2	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<3>,1|N<2>,2|H<1>}	H(C[3]C[3]2H)	117.5157	0.072	4	117.5835	0.476	50	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[3]C[3]2H)	117.8140	0.000	1	117.5835	0.476	50	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.5844	0.727	45	117.5835	0.476	50	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.9694	0.592	10	117.9694	0.350	10	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	120.3205	0.152	2	120.3205	0.023	2	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>}	H(C[3]C[3]2H)	118.0120	0.441	4	118.0120	0.194	4	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6,6a]C[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6,6a]C[6a])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	H(C[3]C[3]2H)	117.7297	0.055	3	117.7297	0.003	3	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|C<4>,1|N<3>,2|C<3>}	H(C[3]C[3]2H)	117.5775	3.008	4	117.4650	1.859	38	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.3177	1.383	15	117.4650	1.859	38	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|N<3>,3|C<3>}	H(C[3]C[3]2H)	117.6069	1.149	8	117.4650	1.859	38	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|O<2>,3|C<3>}	H(C[3]C[3]2H)	117.3637	0.873	7	117.4650	1.859	38	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){4|C<3>}	H(C[3]C[3]2H)	117.7982	0.036	4	117.4650	1.859	38	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(H){1|C<2>,1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7097	0.031	6	117.7097	0.001	6	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H){1|C<4>,2|C<3>}	H(C[3]C[3]2H)	117.7153	0.047	11	117.7151	0.002	18	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[6a]C[6a]N[6a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7149	0.053	7	117.7151	0.002	18	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]O[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[6a]C[6a]O[6a])(C[3]C[3]HH)2(H){3|C<3>}	H(C[3]C[3]2H)	118.1512	1.072	19	118.1512	1.150	19	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]S[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	C[3](C[6a]C[6a]S[6a])(C[3]C[3]HH)2(H){1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7430	0.052	7	117.7430	0.003	7	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,2|C<3>}	H(C[3]C[3]2H)	117.7575	0.032	6	117.7481	0.001	10	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[6a]N[5a,6a]C[6a])(C[3]C[3]HH)2(H){1|I<1>,1|N<2>,2|C<3>}	H(C[3]C[3]2H)	117.7340	0.047	4	117.7481	0.001	10	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6a]N[6a]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[6a]N[6a]2)(C[3]C[3]HH)2(H){2|C<3>}	H(C[3]C[3]2H)	117.6868	0.036	12	117.6868	0.001	12	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7000	0.019	4	117.7000	0.000	4	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.3667	1.250	4	117.3667	1.561	4	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	C[3](C[6a]C[5,6a]C[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.5780	0.047	2	117.5780	0.002	2	117.6986	0.696	246	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H){1|H<1>,1|N<2>,1|N<3>}	H(C[3]C[3]2H)	116.6077	1.630	30	116.6207	2.571	34	116.6207	2.571	34	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](N[5]C[5]N[5])(C[3]C[3]HH)2(H){1|H<1>,2|N<3>}	H(C[3]C[3]2H)	116.7185	1.604	4	116.6207	2.571	34	116.6207	2.571	34	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	H(C[3]C[3]2H)	116.8690	0.547	4	116.8690	0.300	4	117.4027	0.490	17	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	H(C[3]C[3]2H)	117.7645	0.049	2	117.7652	0.001	5	117.4027	0.490	17	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[5a]C[5a,6a]C[5a])(C[3]C[3]HH)2(H){1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3]2H)	117.7657	0.018	3	117.7652	0.001	5	117.4027	0.490	17	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[5a]C[5a]2)(C[3]C[3]HH)2(H){1|Se<1>,1|C<3>,1|N<3>,1|O<1>}	H(C[3]C[3]2H)	117.7245	0.126	4	117.7245	0.016	4	117.4027	0.490	17	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(H){1|H<1>,2|N<2>}	H(C[3]C[3]2H)	117.1615	1.216	4	117.1615	1.480	4	117.4027	0.490	17	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	C[3](N[6]C[5,6]C[6,6])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[6]C[5,6]C[6,6])(C[3]C[3]HH)2(H){1|C<4>,3|C<3>}	H(C[3]C[3]2H)	117.7470	0.055	8	117.7470	0.003	8	117.7639	0.004	69	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	C[3](N[6]C[6,6]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[6]C[6,6]2)(C[3]C[3]HH)2(H){2|C<3>,2|C<4>}	H(C[3]C[3]2H)	117.7437	0.026	7	117.7437	0.001	7	117.7639	0.004	69	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	C[3](N[6]C[6,6a]C[6,6])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](N[6]C[6,6a]C[6,6])(C[3]C[3]HH)2(H){1|N<2>,2|C<3>,2|N<3>}	H(C[3]C[3]2H)	117.7183	0.060	3	117.7183	0.004	3	117.7639	0.004	69	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[6]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[6]C[6,6a]C[6])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.7719	0.068	51	117.7719	0.005	51	117.7639	0.004	69	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](N[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[3]C[3]2H)	117.5975	0.015	2	117.5975	0.000	2	117.5015	0.759	227	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[3]C[3]2H)	117.7210	0.004	2	117.7210	0.000	2	117.5015	0.759	227	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2{2|C<3>}	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]FH)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.7920	0.024	2	117.7920	0.001	2	117.5015	0.759	227	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[6a]C[5a,6a]C[6a,6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[6a]C[5a,6a]C[6a,6a])(C[3]C[3]HH)2(H){1|S<2>,3|C<3>}	H(C[3]C[3]2H)	117.7802	0.081	4	117.7802	0.007	4	117.5015	0.759	227	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[6a]C[6a,6a]C[6a])(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.5397	0.790	213	117.5397	0.624	213	117.5015	0.759	227	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](N[6a]C[6a]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](N[6a]C[6a]2)(C[3]C[3]HH)2(H){1|C<3>,1|N<3>,2|O<1>}	H(C[3]C[3]2H)	114.8843	1.914	4	114.8843	3.662	4	117.5015	0.759	227	117.4876	0.999	745	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{1|N<2>,3|C<3>}	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC){1|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.5880	0.011	2	117.5880	0.000	2	117.5880	0.000	2	117.5880	0.000	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.5803	0.061	9	117.5803	0.004	9	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.5368	0.080	5	117.5368	0.006	5	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7360	0.014	2	117.7005	0.001	6	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.6827	0.032	4	117.7005	0.001	6	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.6375	0.063	2	117.6375	0.004	2	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.5745	0.037	2	117.5745	0.001	2	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO){1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.5685	0.036	2	117.5685	0.001	2	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCH){1|C<4>,1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7225	0.020	4	117.7225	0.000	4	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.6946	0.038	7	117.6946	0.001	7	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CNO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.6462	0.094	4	117.6462	0.009	4	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(COO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7005	0.016	2	117.7005	0.000	2	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7410	0.050	6	117.7410	0.002	6	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.6798	0.049	5	117.6798	0.002	5	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7275	0.069	6	117.7109	0.004	8	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.6610	0.008	2	117.7109	0.004	8	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7130	0.000	1	117.7130	0.000	1	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7660	0.000	1	117.7660	0.000	1	117.6628	0.007	64	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	N[5a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(CC[6a]O)	H(C[3]C[3]2H)	C[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(CC[6a]O){1|C<3>,1|H<1>,1|N<2>}	H(C[3]C[3]2H)	117.6933	0.047	8	117.6933	0.002	8	117.6933	0.002	8	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO)	H(C[3]C[3]2I)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO){2|C<3>,2|H<1>}	H(C[3]C[3]2I)	114.5210	0.346	3	114.5210	0.120	3	114.5210	0.120	3	117.5404	0.394	75	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2{1|N<3>,1|O<2>}	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3){1|Pd<4>,2|C<4>}	H(C[3]C[3]2H)	117.6850	0.044	2	117.6850	0.002	2	117.6850	0.002	2	117.4386	0.606	54	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.5016	0.103	25	117.5016	0.011	25	117.5035	0.228	45	117.4386	0.606	54	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CN)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CN)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CN)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.5925	0.027	4	117.5925	0.001	4	117.5035	0.228	45	117.4386	0.606	54	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CP)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.5825	0.038	4	117.5825	0.001	4	117.5035	0.228	45	117.4386	0.606	54	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.6290	0.076	2	117.6290	0.006	2	117.5035	0.228	45	117.4386	0.606	54	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7760	0.035	2	117.7760	0.001	2	117.5035	0.228	45	117.4386	0.606	54	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	116.5340	2.753	2	116.5340	7.582	2	117.5035	0.228	45	117.4386	0.606	54	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]NP)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]NP)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.5897	0.085	6	117.5897	0.007	6	117.5035	0.228	45	117.4386	0.606	54	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:P-4:	C[3]-4:	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2B)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2B){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7017	0.008	3	117.7017	0.000	3	116.9513	3.350	7	117.4386	0.606	54	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:C[3]-4:P-4:	C[3]-4:	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2N)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(PC[6a]2N){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	116.3885	2.391	4	116.3885	5.715	4	116.9513	3.350	7	117.4386	0.606	54	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:3:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[5a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[5a]C[5a]2)(C[6a]C[6a]2)(C[3]C[3]HH){1|N<3>,3|H<1>,6|C<3>}	H(C[3]C[3]2H)	117.6110	0.013	2	117.6110	0.000	2	117.6110	0.000	2	118.1066	1.868	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:3:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH){1|C<4>,5|C<3>,5|H<1>}	H(C[3]C[3]2H)	118.8308	1.885	6	118.8308	3.552	6	118.1893	2.156	12	118.1066	1.868	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:3:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)2(C[3]C[3]HH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2{4|C<3>}	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)2(C[3]C[3]HH){1|Cl<1>,3|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.6800	0.098	4	117.6800	0.010	4	118.1893	2.156	12	118.1066	1.868	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:3:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]HH){4|H<1>,6|C<3>}	H(C[3]C[3]2H)	117.2830	0.880	2	117.2830	0.774	2	118.1893	2.156	12	118.1066	1.868	14	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2Cl)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H){2|C<3>}	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2Cl)	115.6260	0.000	1	115.6260	0.000	1	115.6260	0.000	1	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H)	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H)	H(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	H(C[3]C[3]2F)	116.9240	0.000	1	116.9240	0.000	1	116.9240	0.000	1	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2{2|C<3>,3|C<4>}	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,3|C<4>}	H(C[3]C[3]2H)	117.7130	0.028	2	117.7130	0.001	2	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[6a]C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	C[3](C[3]C[5a]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	H(C[3]C[3]2H)	117.6175	0.023	2	117.6175	0.001	2	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2{6|C<3>}	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,6|C<3>}	H(C[3]C[3]2H)	117.3670	1.848	2	117.3670	3.416	2	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{1|N<2>,3|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.5745	0.023	2	117.3915	3.575	26	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.3762	1.970	24	117.3915	3.575	26	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2{2|C<3>,2|O<2>}	C[3](C[3]B[5]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,2|O<2>}	H(C[3]C[3]2H)	117.6320	0.010	2	117.6320	0.000	2	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2{2|C<3>}	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7427	0.065	10	117.7495	0.008	15	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2{2|C<3>}	C[3](C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.7632	0.131	5	117.7495	0.008	15	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|H<1>,2|C<3>,2|N<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|N<3>,3|H<1>}	H(C[3]C[3]2H)	117.7995	0.006	2	117.7322	0.031	8	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|N<2>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|N<2>,2|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.5832	0.067	4	117.7322	0.031	8	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{2|C<4>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<4>,2|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.9630	0.017	2	117.7322	0.031	8	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2{2|C<3>}	C[3](C[3]C[3]ClH)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7250	0.010	2	117.7250	0.000	2	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2{2|C<3>,2|C<4>}	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3]2H)	117.6995	0.047	2	117.6995	0.002	2	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,4|C<3>}	H(C[3]C[3]2H)	117.6580	0.000	1	117.6577	0.002	7	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.6577	0.045	6	117.6577	0.002	7	117.5793	1.417	68	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:N[3]-4:H-1:H-1:	N[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]CuH)(H)2	C[3](N[3]C[3]CuH)(C[6a]C[6a]2)(C[3]N[3]HH)(H)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]CuH)(H)2{2|C<3>}	C[3](N[3]C[3]CuH)(C[6a]C[6a]2)(C[3]N[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]N[3]H)	117.7579	0.058	7	117.7579	0.003	7	117.7579	0.003	7	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	C[3]-4:P[3]-4:H-1:H-1:	P[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]P[3]H)(P[3]C[3]FeC)(H)2	C[3](P[3]C[3]FeC)(C[6a]C[6a]2)(C[3]P[3]HH)(H)	H(C[3]C[3]P[3]H)	C[3](C[3]C[6a]P[3]H)(P[3]C[3]FeC)(H)2{2|C<3>}	C[3](P[3]C[3]FeC)(C[6a]C[6a]2)(C[3]P[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]P[3]H)	117.0315	0.012	2	117.0315	0.000	2	117.0315	0.000	2	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:1:	4:	P[3]-4:C[3]-4:H-1:H-1:	P[3]-4:C[5]-3:C[3]-4:H-1:	C[3]-4:	C[3](P[3]C[6a]C[3]W)(C[3]C[5]P[3]H)(H)2	C[3](P[3]C[6a]C[3]W)(C[5]C[5]P[5])(C[3]P[3]HH)(H)	H(C[3]C[3]P[3]H)	C[3](P[3]C[6a]C[3]W)(C[3]C[5]P[3]H)(H)2{1|P<4>,3|C<3>}	C[3](P[3]C[6a]C[3]W)(C[5]C[5]P[5])(C[3]P[3]HH)(H){1|C<4>,1|W<6>,5|C<3>}	H(C[3]C[3]P[3]H)	117.0760	0.055	2	117.0760	0.003	2	117.0760	0.003	2	117.5366	1.255	81	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CN){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.4850	0.035	2	117.4850	0.001	2	117.4850	0.001	2	117.5195	0.002	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:N-2:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(NN)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(NN){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.5540	0.027	2	117.5540	0.001	2	117.5540	0.001	2	117.5195	0.002	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:B[5]-3:	C[3]-4:	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]SeC)(H)2	C[3](C[3]C[3]SeC)(C[6a]C[6a]2)(C[3]C[3]HH)(B[5]O[5]2)	H(C[3]C[3]2H)	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]SeC)(H)2{2|C<3>,2|O<2>}	C[3](C[3]C[3]SeC)(C[6a]C[6a]2)(C[3]C[3]HH)(B[5]O[5]2){2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3]2H)	117.6000	0.041	2	117.6000	0.002	2	117.5790	0.002	3	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:B[5]-3:	C[3]-4:	C[3](C[3]C[6a]B[5]C[3])(C[3]C[6a]C[3]C)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(B[5]O[5]2)	H(C[3]C[3]2H)	C[3](C[3]C[6a]B[5]C[3])(C[3]C[6a]C[3]C)(H)2{2|O<2>,4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(B[5]O[5]2){2|C<4>,2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.5370	0.000	1	117.5370	0.000	1	117.5790	0.002	3	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]C)(H)2	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]C)(H)2{1|N<2>,1|O<2>,2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.4620	0.054	2	117.4620	0.003	2	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]B[5]C[3])(C[3]C[6a]C[3]C)(H)2	C[3](C[3]C[6a]B[5]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]B[5]C[3])(C[3]C[6a]C[3]C)(H)2{2|O<2>,4|C<3>}	C[3](C[3]C[6a]B[5]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,2|O<2>,4|C<3>}	H(C[3]C[3]2H)	117.5045	0.033	2	117.5045	0.001	2	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2{2|C<3>,2|O<2>}	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>,2|O<2>}	H(C[3]C[3]2H)	117.6123	0.072	4	117.6123	0.005	4	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.6690	0.048	2	117.6690	0.002	2	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2{4|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	112.4660	0.202	2	112.4660	0.041	2	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[5]O)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2{2|C<3>}	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	119.7750	0.069	2	119.7750	0.005	2	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2{2|C<3>}	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	119.9355	0.140	4	119.9355	0.020	4	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2{2|C<3>}	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.6600	0.024	2	117.6600	0.001	2	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.0467	2.557	18	117.0467	6.539	18	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.5540	0.042	2	117.5540	0.002	2	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)2(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)2(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.5167	0.064	3	117.5167	0.004	3	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.5115	0.037	2	117.5115	0.001	2	117.4397	4.540	45	117.4484	4.252	48	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7080	0.069	2	117.7080	0.005	2	117.6211	0.015	10	117.6033	0.014	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CCHH){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.7265	0.025	2	117.7265	0.001	2	117.6211	0.015	10	117.6033	0.014	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CF3){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.6915	0.012	2	117.6915	0.000	2	117.6211	0.015	10	117.6033	0.014	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)2(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(CFHH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)2(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(CFHH){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.4898	0.074	4	117.4898	0.005	4	117.6211	0.015	10	117.6033	0.014	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:3:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[6a]-3:C[3]-4:Si-4:	C[3]-4:	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(SiC3)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(SiC3){2|H<1>,4|C<3>}	H(C[3]C[3]2H)	117.5140	0.040	2	117.5140	0.002	2	117.5140	0.002	2	117.6033	0.014	12	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2	H(C[3]C[3,3]C[3]H)	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2{1|P<3>,3|C<4>}	C[3](C[3,3]C[3,3]2C[3])(C[3]C[3,3]HH)(H)2{1|P<3>,3|C<4>}	H(C[3]C[3,3]C[3]H)	117.4635	1.003	8	117.4635	1.006	8	117.4566	1.333	52	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2	H(C[3]C[3,3]C[3]H)	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2{1|C<3>,3|C<4>}	C[3](C[3,3]C[3,3]C[3,4]C[3])(C[3]C[3,3]HH)(H)2{1|C<3>,3|C<4>}	H(C[3]C[3,3]C[3]H)	117.2335	1.316	16	117.2335	1.732	16	117.4566	1.333	52	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2	H(C[3]C[3,3]C[3]H)	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,1|H<1>,2|C<4>}	H(C[3]C[3,3]C[3]H)	117.0544	0.837	8	117.5223	1.440	24	117.4566	1.333	52	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2	H(C[3]C[3,3]C[3]H)	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,2|C<4>}	C[3](C[3,3]C[3,3]C[3]2)(C[3]C[3,3]HH)(H)2{1|C<3>,2|C<4>}	H(C[3]C[3,3]C[3]H)	117.7562	1.306	16	117.5223	1.440	24	117.4566	1.333	52	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2	H(C[3]C[3,3]C[3]H)	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2{2|C<4>}	C[3](C[3,3]C[3,4]C[3]O[3])(C[3]C[3,3]HH)(H)2{2|C<4>}	H(C[3]C[3,3]C[3]H)	117.9412	0.034	4	117.9412	0.001	4	117.4566	1.333	52	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)2	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(Cl)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)2{1|C<3>,1|N<3>,2|H<1>}	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(Cl)2{1|C<3>,1|N<3>,2|H<1>}	H(C[3]C[3,4]C[3]H)	117.8240	0.033	2	117.8240	0.001	2	117.8240	0.001	2	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]FF)(H)2	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(F)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]FF)(H)2{1|C<3>,1|N<3>,2|H<1>}	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]HH)(F)2{1|C<3>,1|N<3>,2|H<1>}	H(C[3]C[3,4]C[3]H)	117.9360	0.017	2	117.9360	0.000	2	117.9360	0.000	2	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	C[3](C[3,4]C[3,4]C[3]O[4])(C[3]C[3,4]HH)(H)2{3|C<4>}	H(C[3]C[3,4]C[3]H)	117.9096	0.050	8	117.9096	0.003	8	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|P<4>,2|C<4>}	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|P<4>,2|C<4>}	H(C[3]C[3,4]C[3]H)	117.7946	0.087	8	117.7941	0.005	18	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,3|C<4>}	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,3|C<4>}	H(C[3]C[3,4]C[3]H)	117.7938	0.065	6	117.7941	0.005	18	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,4]C[3,4]C[4,5]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	H(C[3]C[3,4]C[3]H)	117.7933	0.051	4	117.7941	0.005	18	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|H<1>,3|C<4>}	H(C[3]C[3,4]C[3]H)	117.8235	0.066	10	117.8011	0.003	27	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|Cl<1>,1|C<3>,3|C<4>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|Cl<1>,1|C<3>,3|C<4>}	H(C[3]C[3,4]C[3]H)	117.7878	0.043	6	117.8011	0.003	27	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	H(C[3]C[3,4]C[3]H)	117.8023	0.055	3	117.8011	0.003	27	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,2|C<4>}	C[3](C[3,4]C[3,4]C[4,6]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,2|C<4>}	H(C[3]C[3,4]C[3]H)	117.7825	0.032	8	117.8011	0.003	27	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[3]C[3,4]C[3]H)	117.7667	0.017	3	117.7639	0.629	7	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,4|H<1>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(H)2{1|C<4>,4|H<1>}	H(C[3]C[3,4]C[3]H)	117.7618	1.122	4	117.7639	0.629	7	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,4|C<4>}	C[3](C[3,4]C[4,3x6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,4|C<4>}	H(C[3]C[3,4]C[3]H)	117.7918	0.033	5	117.7918	0.001	5	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,4|C<4>}	C[3](C[3,4]C[4,4,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|O<2>,4|C<4>}	H(C[3]C[3,4]C[3]H)	117.8103	0.054	7	117.8103	0.003	7	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{1|C<3>,1|O<2>,3|C<4>}	H(C[3]C[3,4]C[3]H)	117.7910	0.030	3	117.8014	0.001	7	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,3|C<4>}	C[3](C[3,4]C[4,5,6]C[3,4]C[3])(C[3]C[3,4]HH)(H)2{2|C<3>,3|C<4>}	H(C[3]C[3,4]C[3]H)	117.8093	0.040	4	117.8014	0.001	7	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,1|H<1>,3|C<3>}	H(C[3]C[3,4]C[3]H)	117.7643	0.025	4	117.7839	0.003	11	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C[3](C[3,4]C[4,5]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	H(C[3]C[3,4]C[3]H)	117.7951	0.065	7	117.7839	0.003	11	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,4]C[3]H)	117.8000	0.061	6	117.7677	0.004	12	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,3|C<3>}	C[3](C[3,4]C[4,6]C[3]C[4])(C[3]C[3,4]HH)(H)2{1|C<4>,3|C<3>}	H(C[3]C[3,4]C[3]H)	117.7353	0.054	6	117.7677	0.004	12	117.8002	0.041	102	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	H(C[3]C[3,5,5,6]C[3]H)	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	C[3](C[3,5,5,6]C[3x5,3x6]C[3x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	H(C[3]C[3,5,5,6]C[3]H)	117.8153	0.010	3	117.8153	0.000	3	117.8096	0.000	5	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2	H(C[3]C[3,5,5,6]C[3]H)	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	C[3](C[3,5,5,6]C[3x5,6,6]C[4x5,6,6]C[3])(C[3]C[3,5,5,6]HH)(H)2{2|H<1>,4|C<4>}	H(C[3]C[3,5,5,6]C[3]H)	117.8010	0.018	2	117.8010	0.000	2	117.8096	0.000	5	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	H(C[3]C[3,5,5]C[3]H)	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|H<1>,4|C<4>}	C[3](C[3,5,5]C[3x5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|H<1>,4|C<4>}	H(C[3]C[3,5,5]C[3]H)	117.8013	0.025	3	117.8013	0.001	3	117.8427	0.003	23	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	H(C[3]C[3,5,5]C[3]H)	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,5,5]C[3]H)	117.8534	0.062	17	117.8488	0.003	20	117.8427	0.003	23	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3,5,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2	H(C[3]C[3,5,5]C[3]H)	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<4>,2|H<1>,2|N<3>}	C[3](C[3,5,5]C[5,5,6]2C[3])(C[3]C[3,5,5]HH)(H)2{2|C<4>,2|H<1>,2|N<3>}	H(C[3]C[3,5,5]C[3]H)	117.8233	0.018	3	117.8488	0.003	20	117.8427	0.003	23	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5,6]-4:C[3]-4:Cl-1:H-1:	C[3,5,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]Cl2)(Cl)(H)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]ClH)(Cl)2	H(C[3]C[3,5,6]C[3]Cl)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]Cl2)(Cl)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]ClH)(Cl)2{1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[3]C[3,5,6]C[3]Cl)	118.0310	1.604	2	118.0310	2.572	2	118.0310	2.572	2	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	H(C[3]C[3,5,6]C[3]H)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{1|C<3>,2|H<1>,3|C<4>}	H(C[3]C[3,5,6]C[3]H)	117.7900	0.071	2	117.8100	0.003	5	117.8100	0.003	5	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	H(C[3]C[3,5,6]C[3]H)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,5,6]C[3]H)	117.8233	0.056	3	117.8100	0.003	5	117.8100	0.003	5	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(Cl)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2{1|N<3>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(Cl)2{1|N<3>,2|C<3>,2|H<1>}	H(C[3]C[3,5]C[3]H)	117.3860	0.004	2	117.3860	0.000	2	117.3860	0.000	2	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(F)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(F)2{1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.8572	0.045	5	117.8572	0.002	5	117.8870	0.002	9	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)2	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(F)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)2{1|N<3>,2|H<1>,3|C<4>}	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(F)2{1|N<3>,2|H<1>,3|C<4>}	H(C[3]C[3,5]C[3]H)	117.9115	0.011	2	117.9115	0.000	2	117.8870	0.002	9	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]FF)(H)2	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(F)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]FF)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(F)2{1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.9370	0.013	2	117.9370	0.000	2	117.8870	0.002	9	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.7913	0.051	3	117.7676	0.003	7	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,2|C<3>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.7498	0.056	4	117.7676	0.003	7	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|C<3>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|C<3>,3|C<4>}	H(C[3]C[3,5]C[3]H)	117.8580	0.067	4	117.8485	0.003	11	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|O<2>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|O<2>,3|C<4>}	H(C[3]C[3,5]C[3]H)	117.8431	0.048	7	117.8485	0.003	11	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2{1|W<6>,2|C<4>,3|C<3>}	C[3](C[3,5]C[3,5]C[3]P[5])(C[3]C[3,5]HH)(H)2{1|W<6>,2|C<4>,3|C<3>}	H(C[3]C[3,5]C[3]H)	117.7191	0.074	7	117.7191	0.005	7	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2{1|C<3>,1|P<4>,3|C<4>}	C[3](C[3,5]C[3,5]C[4,5]C[3])(C[3]C[3,5]HH)(H)2{1|C<3>,1|P<4>,3|C<4>}	H(C[3]C[3,5]C[3]H)	117.7536	0.079	8	117.7536	0.006	8	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(C[3]C[3,5]C[3]H)	117.6925	0.030	2	117.8080	0.283	31	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[3]C[3,5]C[3]H)	117.7800	0.110	2	117.8080	0.283	31	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,5]C[3]H)	117.7742	0.878	4	117.8080	0.283	31	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<4>,1|N<3>,1|N<4>,3|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|C<4>,1|N<3>,1|N<4>,3|H<1>}	H(C[3]C[3,5]C[3]H)	117.8282	0.046	4	117.8080	0.283	31	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<2>,1|O<2>,2|C<3>}	H(C[3]C[3,5]C[3]H)	117.6953	0.089	4	117.8080	0.283	31	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,1|O<2>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.6793	0.081	3	117.8080	0.283	31	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<1>,1|O<2>,2|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<1>,1|O<2>,2|C<3>}	H(C[3]C[3,5]C[3]H)	117.6680	0.067	4	117.8080	0.283	31	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<2>,4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{1|O<2>,4|C<3>}	H(C[3]C[3,5]C[3]H)	117.7110	0.076	3	117.8080	0.283	31	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|C<3>,2|H<1>,2|N<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|C<3>,2|H<1>,2|N<3>}	H(C[3]C[3,5]C[3]H)	117.7145	0.116	4	117.8080	0.283	31	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|O<1>,2|O<2>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(H)2{2|O<1>,2|O<2>}	H(C[3]C[3,5]C[3]H)	120.2110	0.000	1	117.8080	0.283	31	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,5]C[3]H)	117.8020	0.053	4	117.8020	0.003	4	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.8197	0.063	8	118.9757	5.171	12	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{2|C<4>,2|H<1>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(H)2{2|C<4>,2|H<1>}	H(C[3]C[3,5]C[3]H)	121.2875	2.875	4	118.9757	5.171	12	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{2|C<3>,2|C<4>,2|O<2>}	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{2|C<3>,2|C<4>,2|O<2>}	H(C[3]C[3,5]C[3]H)	117.7682	0.060	4	117.7682	0.004	4	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	C[3](C[3,5]C[5,5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3,5]C[3]H)	117.7095	0.031	4	117.7095	0.001	4	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>}	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>}	H(C[3]C[3,5]C[3]H)	118.5290	0.669	4	118.0311	1.047	8	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,5]C[3]H)	117.5332	1.155	4	118.0311	1.047	8	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|O<1>,2|C<4>}	C[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<3>,1|O<1>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.7057	0.039	4	117.7057	0.002	4	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	C[3](C[3,5]C[5,6]C[3]O[5])(C[3]C[3,5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.8223	0.053	9	117.8223	0.003	9	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(H)2{4|C<3>}	H(C[3]C[3,5]C[3]H)	118.6864	1.182	18	118.6864	1.396	18	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3,5]C[3]H)	117.7383	0.065	6	117.6893	0.005	22	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|H<1>,3|C<3>}	H(C[3]C[3,5]C[3]H)	117.6637	0.065	4	117.6893	0.005	22	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|N<3>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|N<3>,2|C<3>}	H(C[3]C[3,5]C[3]H)	117.6215	0.077	4	117.6893	0.005	22	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]H)	117.6991	0.033	8	117.6893	0.005	22	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|O<2>,3|C<3>}	C[3](C[3,5]N[5,6a]C[3]C[5])(C[3]C[3,5]HH)(H)2{1|N<2>,1|O<2>,3|C<3>}	H(C[3]C[3,5]C[3]H)	117.7848	0.034	4	117.7848	0.001	4	117.9855	0.809	153	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(Cl)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2{2|C<4>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(Cl)2{2|C<4>,4|H<1>}	H(C[3]C[3,6]C[3]H)	117.7737	0.026	3	117.7737	0.001	3	117.7737	0.001	3	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]FF)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(F)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]FF)(H)2{2|C<4>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(F)2{2|C<4>,4|H<1>}	H(C[3]C[3,6]C[3]H)	117.9540	0.017	2	117.9540	0.000	2	117.9540	0.000	2	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{1|O<2>,3|C<4>}	H(C[3]C[3,6]C[3]H)	117.8344	0.074	7	117.8297	0.004	11	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{2|C<3>,2|C<4>}	C[3](C[3,6]C[3,6]C[3]O[6])(C[3]C[3,6]HH)(H)2{2|C<3>,2|C<4>}	H(C[3]C[3,6]C[3]H)	117.8215	0.049	4	117.8297	0.004	11	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<1>,1|C<3>,1|N<3>,1|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<1>,1|C<3>,1|N<3>,1|O<1>}	H(C[3]C[3,6]C[3]H)	116.4115	2.563	4	117.4828	1.276	21	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<4>,1|O<1>,2|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<4>,1|O<1>,2|C<3>}	H(C[3]C[3,6]C[3]H)	117.6075	0.059	4	117.4828	1.276	21	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.7755	0.028	4	117.4828	1.276	21	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{1|O<2>,2|H<1>,3|C<4>}	H(C[3]C[3,6]C[3]H)	117.7595	0.109	4	117.4828	1.276	21	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{2|O<2>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(H)2{2|O<2>,4|H<1>}	H(C[3]C[3,6]C[3]H)	117.7846	0.040	5	117.4828	1.276	21	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2{1|C<4>,2|C<3>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(H)2{1|C<4>,2|C<3>}	H(C[3]C[3,6]C[3]H)	117.7870	0.108	4	117.7870	0.012	4	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,6]C[4,6]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[3]C[3,6]C[3]H)	117.8107	0.096	4	117.8107	0.009	4	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2{4|C<3>}	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]HH)(H)2{4|C<3>}	H(C[3]C[3,6]C[3]H)	117.6953	0.061	4	117.6953	0.004	4	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,6]C[6,6a]C[3,6]C[3])(C[3]C[3,6]HH)(H)2{1|O<2>,2|C<3>,2|C<4>}	H(C[3]C[3,6]C[3]H)	117.7295	0.097	8	117.7295	0.009	8	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|H<1>,1|N<3>,3|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|H<1>,1|N<3>,3|C<3>}	H(C[3]C[3,6]C[3]H)	117.7121	0.054	8	117.7025	0.002	12	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,6]C[3]H)	117.6833	0.021	4	117.7025	0.002	12	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2{1|N<3>,2|C<3>,2|C<4>}	C[3](C[3,6]C[6,6a]C[4,6]C[3])(C[3]C[3,6]HH)(H)2{1|N<3>,2|C<3>,2|C<4>}	H(C[3]C[3,6]C[3]H)	117.7337	0.060	3	117.7337	0.004	3	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3,6]C[3]H)	117.7457	0.032	3	117.6827	0.007	6	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,3|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(H)2{1|C<4>,3|C<3>}	H(C[3]C[3,6]C[3]H)	117.6197	0.066	3	117.6827	0.007	6	117.6712	0.375	73	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	H(C[3]C[3,3]C[3]H)	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|C<4>,1|N<3>,2|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|C<4>,1|N<3>,2|H<1>}	H(C[3]C[3,3]C[3]H)	117.8847	0.035	3	117.8849	0.002	16	117.8849	0.002	16	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2	H(C[3]C[3,3]C[3]H)	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|N<3>,3|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(H)2{1|N<3>,3|H<1>}	H(C[3]C[3,3]C[3]H)	117.8850	0.043	13	117.8849	0.002	16	117.8849	0.002	16	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2Br)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2Br)	116.0910	0.000	1	116.0910	0.000	1	116.0910	0.000	1	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2Cl)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2Cl)	115.2990	0.000	1	115.2990	0.000	1	115.5153	0.035	3	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2	H(C[3]C[3]2Cl)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H){1|C<3>,1|S<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2{1|C<3>,1|S<2>}	H(C[3]C[3]2Cl)	115.6210	0.000	1	115.6210	0.000	1	115.5153	0.035	3	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2	H(C[3]C[3]2Cl)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2{2|C<3>}	H(C[3]C[3]2Cl)	115.6260	0.000	1	115.6260	0.000	1	115.5153	0.035	3	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:F-1:I-1:	C[3]-4:	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I)	H(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FI)(F)(H){2|C<3>}	C[3](C[3]C[6a]C[3]F)(C[3]C[3]FH)(F)(I){2|C<3>}	H(C[3]C[3]2F)	117.2960	0.000	1	117.2960	0.000	1	117.2960	0.000	1	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	H(C[3]C[3]2F)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	H(C[3]C[3]2F)	117.1560	0.000	1	117.1560	0.000	1	117.2980	0.040	2	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2	H(C[3]C[3]2F)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H){2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2{2|C<3>}	H(C[3]C[3]2F)	117.4400	0.000	1	117.4400	0.000	1	117.2980	0.040	2	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	H(C[3]C[3]2H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Br)2	H(C[3]C[3]2H)	117.7829	0.082	11	117.7829	0.007	11	117.2091	4.532	30	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Br)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Br)2{1|H<1>,2|C<4>}	H(C[3]C[3]2H)	109.4385	0.262	2	109.4385	0.069	2	117.2091	4.532	30	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Br)2{2|C<4>,3|C<3>}	H(C[3]C[3]2H)	117.7673	0.957	3	117.7673	0.915	3	117.2091	4.532	30	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Br)2{2|C<3>}	H(C[3]C[3]2H)	117.7487	0.070	14	117.7487	0.005	14	117.2091	4.532	30	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	H(C[3]C[3]2H)	117.7840	0.008	2	117.7840	0.000	2	117.7840	0.000	2	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]C)(C[3]C[3]HH)(Cl)2{1|H<1>,2|C<4>}	H(C[3]C[3]2H)	113.7030	4.769	4	113.7030	22.746	4	117.3944	6.220	33	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	H(C[3]C[3]2H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(Cl)2	H(C[3]C[3]2H)	118.4525	0.939	4	118.4525	0.881	4	117.3944	6.220	33	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)2	H(C[3]C[3]2H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)2	H(C[3]C[3]2H)	115.1568	1.472	4	115.1568	2.166	4	117.3944	6.220	33	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(Cl)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2{4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(Cl)2{4|C<3>}	H(C[3]C[3]2H)	117.6737	0.090	4	117.6737	0.008	4	117.3944	6.220	33	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]HH)(Cl)2{2|C<4>,3|C<3>}	H(C[3]C[3]2H)	117.6677	0.462	11	117.6677	0.214	11	117.3944	6.220	33	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(Cl)2{2|C<3>}	H(C[3]C[3]2H)	119.9542	0.079	6	119.9542	0.006	6	117.3944	6.220	33	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	H(C[3]C[3]2H)	117.7980	0.065	2	117.7980	0.004	2	117.7695	0.001	6	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H)	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2{1|C<3>,1|S<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(Cl)(H){1|C<3>,1|S<2>}	H(C[3]C[3]2H)	117.7640	0.018	2	117.7640	0.000	2	117.7695	0.001	6	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(Cl)(H){2|C<3>}	H(C[3]C[3]2H)	117.7465	0.008	2	117.7465	0.000	2	117.7695	0.001	6	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(F)2	H(C[3]C[3]2H)	117.8001	0.037	7	117.8001	0.001	7	117.5198	0.332	13	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	H(C[3]C[3]2H)	117.0550	0.284	4	117.0550	0.081	4	117.5198	0.332	13	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(F)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2{4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(F)2{4|C<3>}	H(C[3]C[3]2H)	117.4685	1.522	2	117.4685	2.318	2	117.5198	0.332	13	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	H(C[3]C[3]2H)	117.6555	0.005	2	117.6555	0.000	2	117.7430	0.010	4	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H)	H(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2{2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(F)(H){2|C<3>}	H(C[3]C[3]2H)	117.8305	0.018	2	117.8305	0.000	2	117.7430	0.010	4	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2{2|O<2>}	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2{2|O<2>}	H(C[3]C[3]2H)	117.6568	0.068	4	117.6568	0.005	4	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2{3|C<4>}	H(C[3]C[3]2H)	117.7562	0.034	4	117.7562	0.001	4	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>}	H(C[3]C[3]2H)	117.6775	0.853	4	118.1588	1.770	20	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	H(C[3]C[3]2H)	118.2791	1.421	16	118.1588	1.770	20	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	H(C[3]C[3]2H)	117.5051	0.683	11	117.6018	0.333	16	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	H(C[3]C[3]2H)	117.8146	0.029	5	117.6018	0.333	16	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]2Pt)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2Pt)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]2Pt)(C[3]C[3]HH)(H)2{2|C<4>}	C[3](C[3]C[3]2Pt)(C[3]C[3]HH)(H)2{2|C<4>}	H(C[3]C[3]2H)	117.8242	0.028	6	117.8242	0.001	6	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	117.6653	0.080	80	117.6653	0.006	80	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	117.7975	1.570	657	117.7975	2.464	657	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	117.6223	0.055	4	117.6223	0.003	4	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	117.7323	0.052	64	117.7323	0.003	64	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	117.7798	0.055	13	117.7798	0.003	13	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	117.7358	0.062	9	117.7358	0.004	9	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2H)	117.7707	0.030	4	119.5451	2.223	12	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	120.4322	0.892	8	119.5451	2.223	12	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2{2|N<3>,2|O<2>}	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2{2|N<3>,2|O<2>}	H(C[3]C[3]2H)	117.6118	0.105	8	117.6118	0.011	8	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[3]2H)	117.6668	0.044	4	117.6757	0.002	11	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.6450	0.042	3	117.6757	0.002	11	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	H(C[3]C[3]2H)	117.7078	0.031	4	117.6757	0.002	11	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2H)	117.7482	0.067	4	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2H)	117.7634	0.176	14	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|P<5>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|P<5>}	H(C[3]C[3]2H)	117.7395	0.018	2	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<3>}	H(C[3]C[3]2H)	117.7050	0.020	3	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[3]2H)	117.7665	0.047	4	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2H)	117.7433	0.077	4	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7537	0.055	4	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	H(C[3]C[3]2H)	117.6513	0.030	4	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	H(C[3]C[3]2H)	117.6970	0.045	4	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	H(C[3]C[3]2H)	118.4725	1.054	20	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	117.7007	0.009	3	117.9587	0.449	66	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7485	0.025	4	117.7485	0.001	4	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2{1|O<2>,2|C<3>}	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2{1|O<2>,2|C<3>}	H(C[3]C[3]2H)	117.8580	0.045	4	117.8580	0.002	4	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2H)	117.7502	0.055	6	117.7487	0.003	34	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2H)	117.7212	0.022	4	117.7487	0.003	34	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	H(C[3]C[3]2H)	117.7177	0.062	3	117.7487	0.003	34	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[3]2H)	117.7240	0.025	2	117.7487	0.003	34	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,2|O<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,2|O<2>}	H(C[3]C[3]2H)	117.7523	0.079	4	117.7487	0.003	34	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	H(C[3]C[3]2H)	117.7777	0.020	4	117.7487	0.003	34	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	H(C[3]C[3]2H)	117.7420	0.019	4	117.7487	0.003	34	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	H(C[3]C[3]2H)	117.7723	0.048	3	117.7487	0.003	34	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	117.7660	0.083	4	117.7487	0.003	34	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{1|H<1>,5|C<4>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{1|H<1>,5|C<4>}	H(C[3]C[3]2H)	118.2287	1.125	12	117.8363	3.193	31	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	H(C[3]C[3]2H)	117.5885	2.093	19	117.8363	3.193	31	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2H)	117.8366	0.712	287	117.8366	0.506	287	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	H(C[3]C[3]2H)	117.5845	1.048	6	117.5845	1.098	6	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2H)	117.7435	0.029	4	117.7435	0.001	4	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2H)	117.7522	0.063	6	118.0984	1.599	50	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2H)	118.2260	1.476	36	118.0984	1.599	50	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	117.7843	0.057	8	118.0984	1.599	50	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2H)	117.7510	0.055	7	117.7735	0.005	87	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	117.7745	0.072	70	117.7735	0.005	87	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<4>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<4>}	H(C[3]C[3]2H)	117.7829	0.041	10	117.7735	0.005	87	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]PtC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]PtC)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]PtC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]PtC)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	117.8883	0.049	7	117.8883	0.002	7	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2{2|N<2>}	H(C[3]C[3]2H)	117.7353	0.016	3	117.7353	0.000	3	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|N<3>}	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|N<3>}	H(C[3]C[3]2H)	117.8130	0.040	3	117.8130	0.002	3	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2H)	117.7048	0.024	6	117.5738	1.401	103	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	H(C[3]C[3]2H)	117.7209	0.087	16	117.5738	1.401	103	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	H(C[3]C[3]2H)	117.1703	1.080	7	117.5738	1.401	103	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	H(C[3]C[3]2H)	117.7288	0.040	4	117.5738	1.401	103	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|N<3>}	H(C[3]C[3]2H)	117.3695	1.627	36	117.5738	1.401	103	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|O<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{1|N<2>,1|O<2>}	H(C[3]C[3]2H)	117.9052	2.342	8	117.5738	1.401	103	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	117.7555	0.018	4	117.5738	1.401	103	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	H(C[3]C[3]2H)	117.7122	0.078	22	117.5738	1.401	103	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|O<2>}	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|O<2>}	H(C[3]C[3]2H)	117.7740	0.030	2	117.7642	0.008	6	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[3]2H)	117.7593	0.110	4	117.7642	0.008	6	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	117.6848	0.054	16	117.6848	0.003	16	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2H)	118.0670	1.248	24	117.8593	1.247	116	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<3>}	H(C[3]C[3]2H)	117.7607	0.059	11	117.8593	1.247	116	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|O<2>}	H(C[3]C[3]2H)	118.1902	0.989	15	117.8593	1.247	116	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|S<2>}	H(C[3]C[3]2H)	117.7311	0.052	8	117.8593	1.247	116	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	117.7305	1.382	48	117.8593	1.247	116	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2{2|N<2>}	H(C[3]C[3]2H)	117.6934	0.033	10	117.8593	1.247	116	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	118.3246	1.729	7	118.3246	2.989	7	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2H)	117.6933	0.033	6	117.6933	0.001	6	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2H)	118.7405	0.932	4	118.0305	0.391	15	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	117.7724	0.111	11	118.0305	0.391	15	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2H)	117.8120	0.748	230	117.8120	0.560	230	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<2>,2|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<2>,2|C<3>,3|N<3>}	H(C[3]C[3]2H)	117.7335	0.137	4	117.7107	0.923	16	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>,3|N<3>}	H(C[3]C[3]2H)	117.6968	0.115	4	117.7107	0.923	16	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	H(C[3]C[3]2H)	117.7062	1.401	8	117.7107	0.923	16	117.8122	1.267	2009	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	H(C[3]C[3]2H)	117.7365	0.064	2	117.7365	0.004	2	117.7499	0.001	10	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	H(C[3]C[3]2H)	117.7745	0.032	2	117.7745	0.001	2	117.7499	0.001	10	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I){2|C<3>}	H(C[3]C[3]2H)	117.7462	0.027	6	117.7462	0.001	6	117.7499	0.001	10	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	H(C[3]C[3]2I)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	H(C[3]C[3]2I)	114.6090	0.000	1	114.6090	0.000	1	114.4266	0.144	5	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	H(C[3]C[3]2I)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	H(C[3]C[3]2I)	113.9090	0.000	1	113.9090	0.000	1	114.4266	0.144	5	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2	H(C[3]C[3]2I)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2{2|C<3>}	H(C[3]C[3]2I)	114.5383	0.346	3	114.5383	0.119	3	114.4266	0.144	5	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:P[3]-4:H-1:H-1:	C[3]-4:P[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]P[3]HH)(P[3]C[3]PW)(H)2	C[3](C[3]P[3]HH)(P[3]C[3]PW)(H)2	H(C[3]C[3]P[3]H)	C[3](C[3]P[3]HH)(P[3]C[3]PW)(H)2	C[3](C[3]P[3]HH)(P[3]C[3]PW)(H)2	H(C[3]C[3]P[3]H)	117.1178	0.115	8	117.1178	0.013	8	117.1178	0.013	8	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	H(C[3]Si[3]C[3]H)	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	H(C[3]Si[3]C[3]H)	117.3050	0.037	4	117.3050	0.001	4	117.3050	0.001	4	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	P[3]-4:C[3]-4:H-1:H-1:	P[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](P[3]C[6a]C[3]Fe)(C[3]P[3]HH)(H)2	C[3](P[3]C[6a]C[3]Fe)(C[3]P[3]HH)(H)2	H(C[3]C[3]P[3]H)	C[3](P[3]C[6a]C[3]Fe)(C[3]P[3]HH)(H)2{2|C<3>}	C[3](P[3]C[6a]C[3]Fe)(C[3]P[3]HH)(H)2{2|C<3>}	H(C[3]C[3]P[3]H)	119.1085	0.202	4	119.1085	0.041	4	119.2889	0.926	23	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	P[3]-4:C[3]-4:H-1:H-1:	P[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](P[3]C[6a]C[3]Pt)(C[3]P[3]HH)(H)2	C[3](P[3]C[6a]C[3]Pt)(C[3]P[3]HH)(H)2	H(C[3]C[3]P[3]H)	C[3](P[3]C[6a]C[3]Pt)(C[3]P[3]HH)(H)2{2|C<3>}	C[3](P[3]C[6a]C[3]Pt)(C[3]P[3]HH)(H)2{2|C<3>}	H(C[3]C[3]P[3]H)	119.3269	1.056	19	119.3269	1.116	19	119.2889	0.926	23	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	Si[3]-4:C[3]-4:H-1:H-1:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2	H(C[3]Si[3]C[3]H)	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2{1|C<4>,2|C<3>}	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2{1|C<4>,2|C<3>}	H(C[3]Si[3]C[3]H)	114.7630	0.689	2	114.7630	0.474	2	116.4640	1.433	7	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	Si[3]-4:C[3]-4:H-1:H-1:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	H(C[3]Si[3]C[3]H)	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	H(C[3]Si[3]C[3]H)	117.0993	0.061	3	117.0993	0.004	3	116.4640	1.433	7	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:1:1:	4:	Si[3]-4:C[3]-4:H-1:H-1:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	H(C[3]Si[3]C[3]H)	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	H(C[3]Si[3]C[3]H)	117.2120	0.008	2	117.2120	0.000	2	116.4640	1.433	7	117.7938	1.267	2612	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HO)(H)2	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HO)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,5]C[3]H)	117.8182	0.011	4	117.8182	0.000	4	117.8182	0.000	4	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HO)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HO)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,6]C[3]H)	117.8025	0.026	2	117.8025	0.001	2	117.7448	0.006	4	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HO)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HO)(H)2{1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,6]C[3]H)	117.6870	0.057	2	117.6870	0.003	2	117.7448	0.006	4	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC)(H)	H(C[3]C[3]2H)	117.7990	1.260	112	117.7990	1.589	112	117.6167	2.171	125	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6])(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6])(H)	H(C[3]C[3]2H)	113.7850	2.163	4	113.7850	4.680	4	117.6167	2.171	125	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN)(H)	H(C[3]C[3]2H)	117.7055	0.021	2	117.7055	0.000	2	117.6167	2.171	125	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	H(C[3]C[3]2H)	117.5850	0.000	1	117.5850	0.000	1	117.6167	2.171	125	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2H)	117.7495	0.018	2	117.7495	0.000	2	117.6167	2.171	125	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2{4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H){4|C<3>}	H(C[3]C[3]2H)	114.8030	0.663	2	114.8030	0.440	2	117.6167	2.171	125	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H){2|C<3>}	H(C[3]C[3]2H)	117.6780	0.011	2	117.6780	0.000	2	117.6167	2.171	125	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-2:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC)(H)	H(C[3]C[3]2H)	117.6745	1.109	15	117.6745	1.230	15	117.6745	1.230	15	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	H(C[3]C[3]2H)	116.5965	1.255	2	116.5965	1.575	2	117.5026	0.708	20	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	H(C[3]C[3]2H)	117.7340	0.014	2	117.7340	0.000	2	117.5026	0.708	20	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	H(C[3]C[3]2H)	117.5545	0.910	13	117.5545	0.828	13	117.5026	0.708	20	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	H(C[3]C[3]2H)	117.7277	0.035	3	117.7277	0.001	3	117.5026	0.708	20	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-2:Br-1:	C[3]-4:	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	H(C[3]C[3]2H)	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(SC[6a])(Br)	H(C[3]C[3]2H)	117.6250	0.047	2	117.6250	0.002	2	117.6250	0.002	2	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	H(C[3]C[3]2H)	117.6445	0.032	2	117.6445	0.001	2	117.6445	0.001	2	117.6165	1.757	172	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:I-2:C-3:	C[3]-4:	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(IC[6a])(COO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(IC[6a])(COO)	H(C[3]C[3]2H)	117.6520	0.073	3	117.6520	0.005	3	117.6520	0.005	3	117.6520	0.005	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-2:C-4:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(SC[6a])(CCHO)	H(C[3]C[3]2H)	117.7560	0.030	6	117.7560	0.001	6	117.7560	0.001	6	117.7134	0.007	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:2:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Se-2:C-4:	C[3]-4:	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]SeC)(H)2	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]SeC)(H)2{2|C<3>,2|O<2>}	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]HH)(SeC[6a])(CCHH){2|C<3>,2|O<2>}	H(C[3]C[3]2H)	117.5855	0.050	2	117.5855	0.003	2	117.5855	0.003	2	117.7134	0.007	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H){1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]H)	117.5327	0.016	6	117.5327	0.000	6	117.5650	0.002	10	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]H)	117.6135	0.028	4	117.6135	0.001	4	117.5650	0.002	10	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2{2|C<3>,2|C<4>,4|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H){1|C<3>,1|S<4>,4|C<4>,4|H<1>}	H(C[3]C[3,5]C[3]H)	117.6915	0.018	2	117.6915	0.000	2	117.6915	0.000	2	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	H(C[3]C[3,5]C[3]H)	119.8995	1.248	2	119.8995	1.558	2	118.6655	2.471	10	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<2>,1|N<3>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]H)	117.4430	0.000	1	118.3570	2.411	8	118.6655	2.471	10	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(C[3]C[3,5]C[3]H)	117.5420	0.000	1	118.3570	2.411	8	118.6655	2.471	10	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]H)	118.6452	1.725	6	118.3570	2.411	8	118.6655	2.471	10	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)(H)2{1|C<4>,1|N<3>,1|O<1>,3|C<3>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[3]C[3,6]C[3]H)	120.7110	1.454	2	120.7110	2.114	2	118.4516	2.744	7	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2{1|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){3|H<1>,4|C<3>}	H(C[3]C[3,6]C[3]H)	117.6500	0.021	2	117.6500	0.000	2	118.4516	2.744	7	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2{1|N<2>,1|O<2>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|N<2>,1|O<2>,2|H<1>,4|C<3>}	H(C[3]C[3,6]C[3]H)	117.4185	0.033	2	117.4185	0.001	2	118.4516	2.744	7	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2{1|C<4>,1|O<2>,5|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	H(C[3]C[3,6]C[3]H)	117.6020	0.000	1	117.6020	0.000	1	118.4516	2.744	7	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H)	H(C[3]C[3,3]C[3]H)	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	H(C[3]C[3,3]C[3]H)	117.8583	0.030	6	117.8583	0.001	6	117.8583	0.001	6	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	H(C[3]C[3,5]C[3]H)	117.6188	0.056	4	117.6590	0.006	6	117.6590	0.006	6	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,5]C[3]H)	117.7395	0.022	2	117.6590	0.006	6	117.6590	0.006	6	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	H(C[3]C[3,6]C[3]H)	117.5610	0.017	2	117.5623	0.000	6	117.5533	0.001	8	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.5580	0.013	2	117.5623	0.000	6	117.5533	0.001	8	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.5680	0.018	2	117.5623	0.000	6	117.5533	0.001	8	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2{6|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	H(C[3]C[3,6]C[3]H)	117.5260	0.044	2	117.5260	0.002	2	117.5533	0.001	8	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(B[5]O[5]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2{2|C<3>,2|O<2>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	H(C[3]C[3]2H)	117.6107	0.067	3	117.6107	0.004	3	117.6107	0.004	3	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br){2|C<3>}	H(C[3]C[3]2H)	117.6575	0.050	2	117.6575	0.003	2	117.6702	0.002	4	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:Br-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br){2|C<3>}	H(C[3]C[3]2H)	117.6830	0.048	2	117.6830	0.002	2	117.6702	0.002	4	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	H(C[3]C[3]2H)	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	H(C[3]C[3]2H)	117.7210	0.000	1	117.7210	0.000	1	117.7959	0.002	8	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	H(C[3]C[3]2H)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	H(C[3]C[3]2H)	117.8124	0.033	5	117.8124	0.001	5	117.7959	0.002	8	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	H(C[3]C[3]2H)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	H(C[3]C[3]2H)	117.7920	0.013	2	117.7920	0.000	2	117.7959	0.002	8	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2H)	117.6148	0.021	4	117.6148	0.000	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2H)	117.5930	0.000	1	117.5930	0.000	1	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	117.5930	0.062	2	117.5930	0.004	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2H)	116.4280	1.023	3	116.4280	1.046	3	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2H)	116.5680	1.621	4	116.5680	2.629	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	115.5277	3.841	4	115.5277	14.752	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCC)(H)	H(C[3]C[3]2H)	117.7247	0.033	3	117.7247	0.001	3	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCH)(H)	H(C[3]C[3]2H)	117.7027	0.384	19	117.7027	0.148	19	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCI)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCI)(H)	H(C[3]C[3]2H)	117.9543	0.025	4	117.9543	0.001	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCO)(H)	H(C[3]C[3]2H)	117.6829	0.058	40	117.6829	0.003	40	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCS)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCS)(H)	H(C[3]C[3]2H)	117.7625	0.015	4	117.7625	0.000	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	H(C[3]C[3]2H)	117.7435	0.149	40	117.7435	0.022	40	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[4]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[4]O)(H)	H(C[3]C[3]2H)	117.6633	0.075	12	117.6633	0.006	12	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5]H)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5]H)(H)	H(C[3]C[3]2H)	117.6967	0.040	10	117.6967	0.002	10	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5]O)(H)	H(C[3]C[3]2H)	117.6578	0.058	4	117.6578	0.003	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	H(C[3]C[3]2H)	117.6835	0.085	4	117.6835	0.007	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	H(C[3]C[3]2H)	117.6893	0.054	12	117.6893	0.003	12	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	H(C[3]C[3]2H)	117.7067	0.011	3	117.7067	0.000	3	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]O)(H)	H(C[3]C[3]2H)	117.6803	0.058	3	117.6803	0.003	3	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	H(C[3]C[3]2H)	121.5768	4.774	8	121.5768	22.789	8	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	H(C[3]C[3]2H)	117.6770	0.034	6	117.6770	0.001	6	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNN)(H)	H(C[3]C[3]2H)	117.6910	0.049	7	117.6910	0.002	7	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(H)	H(C[3]C[3]2H)	117.6889	0.042	42	117.6889	0.002	42	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]O)(H)	H(C[3]C[3]2H)	117.6623	0.045	6	117.6623	0.002	6	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(COO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(COO)(H)	H(C[3]C[3]2H)	117.6947	0.062	30	117.6947	0.004	30	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CSeC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CSeC)(H)	H(C[3]C[3]2H)	117.7048	0.033	4	117.7048	0.001	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	H(C[3]C[3]2H)	116.8055	0.614	4	116.8055	0.377	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	H(C[3]C[3]2H)	117.6800	0.000	2	117.6800	0.000	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	H(C[3]C[3]2H)	117.6470	0.007	2	117.6470	0.000	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	H(C[3]C[3]2H)	117.6835	0.008	2	117.6835	0.000	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2H)	117.6319	0.287	10	117.6319	0.082	10	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	H(C[3]C[3]2H)	115.4495	3.252	2	115.4495	10.575	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	H(C[3]C[3]2H)	117.6145	0.029	6	117.6145	0.001	6	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2H)	117.6553	0.063	9	117.6553	0.004	9	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	117.6310	0.008	2	117.6310	0.000	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	H(C[3]C[3]2H)	117.5778	0.049	6	117.5778	0.002	6	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2H)	117.6345	0.056	12	117.6345	0.003	12	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	117.0258	2.404	4	117.0258	5.777	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	H(C[3]C[3]2H)	117.6860	0.017	2	117.6860	0.000	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H){1|C<3>,1|N<2>}	H(C[3]C[3]2H)	117.5690	0.006	2	117.5690	0.000	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H){2|C<3>}	H(C[3]C[3]2H)	117.7710	0.069	2	117.7710	0.005	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	H(C[3]C[3]2H)	117.4718	0.072	20	117.4718	0.005	20	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H){2|C<3>}	H(C[3]C[3]2H)	117.5455	0.008	2	117.5455	0.000	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H){2|C<3>}	H(C[3]C[3]2H)	117.5935	0.033	2	117.5935	0.001	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	H(C[3]C[3]2H)	117.6295	0.028	4	117.6295	0.001	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H){2|C<3>}	H(C[3]C[3]2H)	117.6730	0.000	1	117.6730	0.000	1	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H){2|C<3>}	H(C[3]C[3]2H)	117.5643	0.026	4	117.5643	0.001	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H){2|C<3>}	H(C[3]C[3]2H)	117.8170	2.432	2	117.8170	5.917	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	H(C[3]C[3]2H)	118.7775	0.211	2	117.9207	0.351	7	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	H(C[3]C[3]2H)	117.5780	0.043	5	117.9207	0.351	7	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H){2|C<3>}	H(C[3]C[3]2H)	117.6205	0.101	4	117.6205	0.010	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	H(C[3]C[3]2H)	116.3631	1.336	8	116.3631	1.785	8	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	H(C[3]C[3]2H)	116.6620	0.830	4	116.6620	0.689	4	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	H(C[3]C[3]2H)	117.8665	0.039	2	117.8665	0.002	2	117.6520	1.123	406	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[4]-3:H-1:	C[3]-4:	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[4]C[4]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]HH)2(C[4]C[4]2)(H){1|C<3>,1|C<4>,1|P<2>}	H(C[3]C[3]2H)	120.1475	0.792	8	120.1475	0.628	8	120.1475	0.628	8	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	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>}	H(C[3]C[3]2H)	117.7645	0.091	2	117.7267	0.003	6	117.7267	0.003	6	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	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>}	H(C[3]C[3]2H)	117.7078	0.023	4	117.7267	0.003	6	117.7267	0.003	6	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[6]C[6]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]HH)2(C[6]C[6]2)(H){1|H<1>,1|O<2>,3|C<3>}	H(C[3]C[3]2H)	117.7137	0.025	3	117.7137	0.001	3	117.8236	8.694	5	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2{4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H){1|C<2>,2|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.9885	5.889	2	117.9885	34.686	2	117.8236	8.694	5	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	H(C[3]C[3]2H)	117.6835	0.012	2	117.6835	0.000	2	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	H(C[3]C[3]2H)	117.7365	0.005	4	117.7365	0.000	4	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	H(C[3]C[3]2H)	117.7005	0.015	2	117.7005	0.000	2	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	H(C[3]C[3]2H)	116.9975	1.346	4	116.9975	1.813	4	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCC)(H)	H(C[3]C[3]2H)	117.7617	0.032	11	117.7617	0.001	11	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCH)(H)	H(C[3]C[3]2H)	117.7836	0.592	16	117.7836	0.351	16	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCS)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCS)(H)	H(C[3]C[3]2H)	116.8984	2.181	8	116.8984	4.757	8	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[5]Pd)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[5]Pd)(H)	H(C[3]C[3]2H)	117.7540	0.042	7	117.7540	0.002	7	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6]H)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6]H)(H)	H(C[3]C[3]2H)	117.7745	0.072	6	117.7745	0.005	6	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	H(C[3]C[3]2H)	117.7962	0.054	38	117.7962	0.003	38	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	H(C[3]C[3]2H)	117.7957	0.032	4	117.7957	0.001	4	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(C[3]C[3]2H)	117.9063	0.383	19	117.9063	0.147	19	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCoC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCoC)(H)	H(C[3]C[3]2H)	117.7738	0.057	12	117.7738	0.003	12	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCuC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NCuC)(H)	H(C[3]C[3]2H)	117.7325	0.043	13	117.7325	0.002	13	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NHS)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NHS)(H)	H(C[3]C[3]2H)	117.7850	0.046	3	117.7850	0.002	3	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NNiC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NNiC)(H)	H(C[3]C[3]2H)	117.7957	0.076	4	117.7957	0.006	4	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NPP)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NPP)(H)	H(C[3]C[3]2H)	117.7760	0.025	4	117.7760	0.001	4	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NSS)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NSS)(H)	H(C[3]C[3]2H)	114.1368	3.736	4	114.1368	13.960	4	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NZnC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NZnC)(H)	H(C[3]C[3]2H)	117.7521	0.086	43	117.7521	0.007	43	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	H(C[3]C[3]2H)	117.6786	0.036	5	117.6786	0.001	5	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H){2|C<3>}	H(C[3]C[3]2H)	117.6355	0.011	2	117.6355	0.000	2	117.6606	0.706	211	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(C[3]C[3]2H)	117.7550	0.064	2	117.7260	0.003	4	117.7672	0.004	19	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){2|C<3>,2|O<1>}	H(C[3]C[3]2H)	117.6970	0.021	2	117.7260	0.003	4	117.7672	0.004	19	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3]2H)	117.7929	0.075	7	117.7782	0.004	15	117.7672	0.004	19	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|N<3>,1|S<1>}	H(C[3]C[3]2H)	117.7675	0.048	4	117.7782	0.004	15	117.7672	0.004	19	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|N<2>,1|S<2>,2|C<3>}	H(C[3]C[3]2H)	117.7632	0.058	4	117.7782	0.004	15	117.7672	0.004	19	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){1|N<3>,2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7823	0.066	4	117.7890	0.002	19	117.7824	0.002	21	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){1|C<4>,3|C<3>}	H(C[3]C[3]2H)	117.7919	0.041	8	117.7890	0.002	19	117.7824	0.002	21	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<4>}	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){2|N<3>,4|H<1>}	H(C[3]C[3]2H)	117.7896	0.036	7	117.7890	0.002	19	117.7824	0.002	21	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2{2|C<3>,2|C<4>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H){2|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3]2H)	117.7195	0.050	2	117.7195	0.003	2	117.7824	0.002	21	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	H(C[3]C[3]2H)	116.7340	1.283	4	116.7340	1.645	4	116.7340	1.645	4	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S[6]-3:H-1:	C[3]-4:	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(S[6]N[6]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2{2|N<2>}	C[3](C[3]C[3]HH)2(S[6]N[6]2)(H){2|C<3>}	H(C[3]C[3]2H)	117.7167	0.018	3	117.7167	0.000	3	117.7167	0.000	3	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:Si-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SiC[6a]2)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SiC[6a]2)(H){2|C<3>}	H(C[3]C[3]2H)	117.6435	0.013	2	117.6435	0.000	2	117.6435	0.000	2	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	H(C[3]C[3]2I)	C[3](C[3]C[3]CH)2(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	H(C[3]C[3]2I)	113.4180	0.000	1	113.4180	0.000	1	113.4180	0.000	1	117.7011	1.030	750	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3,5,6]-4:C[3]-4:C[6a]-3:O-2:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]C[6a]O)(H)2	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(OC)	H(C[3]C[3,5,6]C[3]H)	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]C[6a]O)(H)2{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(C[6a]C[6a]2)(OC){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	H(C[3]C[3,5,6]C[3]H)	117.7005	0.040	2	117.7005	0.002	2	117.7005	0.002	2	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(CN)	H(C[3]C[3]2H)	117.6187	0.026	3	117.6187	0.001	3	115.4097	11.946	17	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2H)	111.8653	3.915	4	111.8653	15.330	4	115.4097	11.946	17	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC){2|C<3>}	H(C[3]C[3]2H)	117.4005	0.036	2	117.4005	0.001	2	115.4097	11.946	17	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN){2|C<3>}	H(C[3]C[3]2H)	117.4140	0.016	2	117.4140	0.000	2	115.4097	11.946	17	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN){2|C<3>}	H(C[3]C[3]2H)	110.8120	1.687	2	110.8120	2.846	2	115.4097	11.946	17	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN){2|C<3>}	H(C[3]C[3]2H)	117.5610	0.008	2	117.5610	0.000	2	115.4097	11.946	17	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN){2|C<3>}	H(C[3]C[3]2H)	117.6365	0.013	2	117.6365	0.000	2	115.4097	11.946	17	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCP)(OH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCP)(OH)	H(C[3]C[3]2H)	117.8010	0.048	4	117.8010	0.002	4	117.7487	0.003	12	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(ON)	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(ON)	H(C[3]C[3]2H)	117.7283	0.056	4	117.7283	0.003	4	117.7487	0.003	12	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:O-2:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(COO)(OH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(COO)(OH)	H(C[3]C[3]2H)	117.7167	0.034	4	117.7167	0.001	4	117.7487	0.003	12	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NHS)(OC)	H(C[3]C[3]2H)	117.6585	0.579	2	117.6585	0.335	2	117.6585	0.335	2	116.5354	7.374	33	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CC)(H)2	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CC)(H)2{1|C<3>,1|N<2>,2|H<1>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO){1|C<3>,1|N<2>,2|H<1>}	H(C[3]C[3,5]C[3]H)	117.6270	0.000	1	117.6270	0.000	1	117.4334	0.014	5	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2{1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]H)	117.3850	0.061	4	117.3850	0.004	4	117.4334	0.014	5	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CSiC)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2{1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CSiC){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]H)	117.5460	0.000	1	117.5460	0.000	1	117.5460	0.000	1	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3,4]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C[6a]-3:C-3:	C[3]-4:	C[3](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO)	H(C[3]C[3,4]C[3]H)	C[3](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	H(C[3]C[3,4]C[3]H)	117.6045	0.047	2	117.6045	0.002	2	117.6045	0.002	2	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	H(C[3]C[3]2H)	117.6210	0.013	4	117.6210	0.000	4	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCN)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCN)(CNO)	H(C[3]C[3]2H)	117.6865	0.118	4	117.6865	0.014	4	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCO)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCO)(COO)	H(C[3]C[3]2H)	117.6275	0.038	4	117.6275	0.001	4	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	H(C[3]C[3]2H)	117.6418	0.040	4	117.6418	0.002	4	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	H(C[3]C[3]2H)	117.6757	0.031	3	117.6757	0.001	3	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	H(C[3]C[3]2H)	117.6690	0.044	3	117.6690	0.002	3	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	H(C[3]C[3]2H)	117.6942	0.028	4	117.6942	0.001	4	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(COO)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(COO)2	H(C[3]C[3]2H)	117.6433	0.062	36	117.6433	0.004	36	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2	H(C[3]C[3]2H)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	H(C[3]C[3]2H)	117.4460	0.038	2	117.4460	0.001	2	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	H(C[3]C[3]2H)	117.6565	0.017	4	117.6565	0.000	4	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2{2|C<3>}	H(C[3]C[3]2H)	117.6070	0.017	2	117.6070	0.000	2	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	H(C[3]C[3]2H)	117.4820	0.033	2	117.4820	0.001	2	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	H(C[3]C[3]2H)	117.5686	0.047	16	117.5686	0.002	16	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	H(C[3]C[3]2H)	117.3812	0.544	14	117.3812	0.296	14	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2	H(C[3]C[3]2H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	H(C[3]C[3]2H)	117.6130	0.014	2	117.6130	0.000	2	117.5926	0.049	104	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	H(C[3]C[3]2H)	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	H(C[3]C[3]2H)	117.6130	0.031	2	117.6130	0.001	2	117.6656	0.638	74	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	H(C[3]C[3]2H)	117.7150	0.038	2	117.7150	0.001	2	117.6656	0.638	74	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCH)(NOO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCH)(NOO)	H(C[3]C[3]2H)	117.7308	0.064	4	117.7308	0.004	4	117.6656	0.638	74	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(NCH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNO)(NCH)	H(C[3]C[3]2H)	117.7405	0.055	52	117.7405	0.003	52	117.6656	0.638	74	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CN)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CN)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH){2|C<3>}	H(C[3]C[3]2H)	117.6175	0.028	4	117.6175	0.001	4	117.6656	0.638	74	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO){2|C<3>}	H(C[3]C[3]2H)	117.5925	0.010	4	117.5925	0.000	4	117.6656	0.638	74	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH){2|C<3>}	H(C[3]C[3]2H)	116.7620	3.777	4	116.7620	14.267	4	117.6656	0.638	74	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH){2|C<3>}	H(C[3]C[3]2H)	117.6410	0.004	2	117.6410	0.000	2	117.6656	0.638	74	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:C-3:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	H(C[3]C[3]2H)	117.4370	0.011	2	117.4370	0.000	2	117.4370	0.000	2	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-3:N-3:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	H(C[3]C[3]2H)	117.6330	0.031	2	117.6330	0.001	2	117.6330	0.001	2	117.6155	0.276	190	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2{1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CFHH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]H)	117.5130	0.041	2	117.5130	0.002	2	117.5130	0.002	2	117.6306	0.113	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:C[3,3]-4:N[5]-3:C-4:	C[3]-4:	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH)	H(C[3]C[3,3]C[3]H)	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	H(C[3]C[3,3]C[3]H)	117.8680	0.023	2	117.8680	0.001	2	117.8680	0.001	2	117.6306	0.113	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C[3]-4:	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(B[5]O[5]2)(CC[6a]HN)	H(C[3]C[3]2H)	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2{2|O<2>}	C[3](C[3]C[3]HH)2(B[5]O[5]2)(CC[6a]HN){2|C<4>}	H(C[3]C[3]2H)	117.6562	0.056	4	117.6562	0.003	4	117.6365	0.003	6	117.6306	0.113	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:B[5]-3:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2{2|C<3>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	H(C[3]C[3]2H)	117.5970	0.004	2	117.5970	0.000	2	117.6365	0.003	6	117.6306	0.113	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-4:	C[3]-4:	C[3](C[3]C[3]CC)2(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)2(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	H(C[3]C[3]2H)	117.6835	0.009	2	117.6835	0.000	2	117.6820	0.000	4	117.6306	0.113	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-3:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH){2|C<3>}	H(C[3]C[3]2H)	117.6805	0.005	2	117.6805	0.000	2	117.6820	0.000	4	117.6306	0.113	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(C[6a]C[6a]2)(C[3]C[3]HH){2|Br<1>,4|C<3>,4|H<1>}	H(C[3]C[3]2H)	117.7790	0.742	4	117.7790	0.551	4	117.6006	0.205	16	117.6306	0.113	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:3:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH){2|Cl<1>,4|C<3>,4|H<1>}	H(C[3]C[3]2H)	117.5411	0.338	12	117.5411	0.114	12	117.6006	0.205	16	117.6306	0.113	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	B[3]-4:C[3]-4:H-1:H-1:	B[3]-4:C[3]-4:P-4:H-1:	C[3]-4:	C[3](B[3]C[6a]2C[3])(C[3]B[3]HP)(H)2	C[3](B[3]C[6a]2C[3])(C[3]B[3]HH)(PC[6a]2H)(H)	H(C[3]B[3]C[3]H)	C[3](B[3]C[6a]2C[3])(C[3]B[3]HP)(H)2{4|C<3>}	C[3](B[3]C[6a]2C[3])(C[3]B[3]HH)(PC[6a]2H)(H){4|C<3>}	H(C[3]B[3]C[3]H)	117.2350	0.024	2	117.2350	0.001	2	117.2350	0.001	2	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3,4]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)2	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H)	H(C[3]C[3,4]C[3]H)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3]C[3,4]C[3]H)	117.7405	0.012	2	117.7405	0.000	2	117.7405	0.000	2	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H){4|C<3>}	H(C[3]C[3,5]C[3]H)	117.6585	0.008	2	117.6585	0.000	2	117.6675	0.000	4	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H)	H(C[3]C[3,5]C[3]H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H){4|C<3>}	H(C[3]C[3,5]C[3]H)	117.6765	0.011	2	117.6765	0.000	2	117.6675	0.000	4	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[3]C[3,6]C[3]H)	117.5800	0.031	2	117.5800	0.001	2	117.9671	3.694	10	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|O<1>,1|O<2>}	H(C[3]C[3,6]C[3]H)	117.6610	0.017	2	117.6610	0.000	2	117.9671	3.694	10	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H){1|C<3>,1|O<1>,1|O<2>}	H(C[3]C[3,6]C[3]H)	117.6160	0.035	2	117.6160	0.001	2	117.9671	3.694	10	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[3]C[3,6]C[3]H)	116.0630	2.734	2	118.4892	10.473	4	117.9671	3.694	10	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,6]C[3]H)	120.9155	0.633	2	118.4892	10.473	4	117.9671	3.694	10	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	H(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	H(C[3]C[3]2Br)	114.3760	0.000	1	114.3760	0.000	1	115.2270	1.448	2	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2Br)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2Br)	116.0780	0.000	1	116.0780	0.000	1	115.2270	1.448	2	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	H(C[3]C[3]2Cl)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	H(C[3]C[3]2Cl)	114.9660	0.000	1	114.9660	0.000	1	115.1400	0.061	2	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2Cl)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2Cl)	115.3140	0.000	1	115.3140	0.000	1	115.1400	0.061	2	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	H(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H){2|C<3>}	H(C[3]C[3]2F)	115.8760	0.000	1	115.8760	0.000	1	116.2307	0.111	3	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H)	H(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H){2|C<3>}	H(C[3]C[3]2F)	116.4080	0.182	2	116.4080	0.033	2	116.2307	0.111	3	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H)	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H)	H(C[3]C[3]2F)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[3]C[3]2F)	116.9040	0.000	1	116.9040	0.000	1	116.9040	0.000	1	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	B[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2{1|N<4>,2|O<2>}	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,3|C<4>}	H(C[3]C[3]2H)	117.7050	0.178	7	117.7050	0.032	7	117.7050	0.032	7	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2{2|C<3>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	H(C[3]C[3]2H)	117.7130	0.021	2	117.7130	0.000	2	117.7130	0.000	2	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	H(C[3]C[3]2H)	117.7450	0.031	2	117.7450	0.001	2	117.7450	0.001	2	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:F-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	H(C[3]C[3]2H)	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCCH)(F)	H(C[3]C[3]2H)	117.6190	0.006	2	117.6190	0.000	2	117.6190	0.000	2	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H)	H(C[3]C[3]2H)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2{1|N<4>,2|O<2>}	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H){1|N<4>,2|O<2>}	H(C[3]C[3]2H)	117.7813	0.174	6	117.7813	0.030	6	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	H(C[3]C[3]2H)	117.6750	0.087	3	117.6750	0.008	3	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2H)	117.7665	0.021	2	117.7665	0.000	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	117.8012	0.017	4	117.8012	0.000	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	H(C[3]C[3]2H)	117.6473	0.064	3	117.6473	0.004	3	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2H)	117.7245	0.032	2	117.7245	0.001	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	117.7110	0.034	2	117.7110	0.001	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	117.7764	0.045	8	117.7764	0.002	8	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	H(C[3]C[3]2H)	118.1150	0.724	2	118.1150	0.524	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	H(C[3]C[3]2H)	120.9840	0.515	4	120.9840	0.265	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CAmOO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CAmOO)(H)	H(C[3]C[3]2H)	117.7015	0.079	8	117.7015	0.006	8	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCCH)(H)	H(C[3]C[3]2H)	117.7673	0.051	12	117.7673	0.003	12	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHH)(H)	H(C[3]C[3]2H)	118.0184	0.792	24	118.0184	0.627	24	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHN)(H)	H(C[3]C[3]2H)	117.6718	0.089	5	117.6718	0.008	5	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHO)(H)	H(C[3]C[3]2H)	118.0498	3.226	8	118.0498	10.405	8	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	H(C[3]C[3]2H)	117.7678	0.042	5	117.7678	0.002	5	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	H(C[3]C[3]2H)	117.7788	0.062	8	117.7788	0.004	8	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	H(C[3]C[3]2H)	117.0568	1.381	26	117.0568	1.908	26	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]CP)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]CP)(H)	H(C[3]C[3]2H)	114.0532	6.121	4	114.0532	37.462	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	H(C[3]C[3]2H)	117.7722	0.075	4	117.7722	0.006	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	H(C[3]C[3]2H)	120.3293	0.521	4	120.3293	0.272	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	H(C[3]C[3]2H)	117.7673	0.084	6	117.7673	0.007	6	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	H(C[3]C[3]2H)	117.7657	0.133	20	117.7657	0.018	20	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CP)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]CP)(H)	H(C[3]C[3]2H)	117.9062	2.725	4	117.9062	7.428	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	H(C[3]C[3]2H)	117.7922	0.061	4	117.7922	0.004	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CH3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CH3)(H)	H(C[3]C[3]2H)	117.5973	0.385	4	117.5973	0.148	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHN)(H)	H(C[3]C[3]2H)	117.7786	0.038	23	117.7786	0.001	23	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHO)(H)	H(C[3]C[3]2H)	117.7558	0.078	43	117.7558	0.006	43	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHP)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHP)(H)	H(C[3]C[3]2H)	117.7281	0.060	7	117.7281	0.004	7	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNPP)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CNPP)(H)	H(C[3]C[3]2H)	117.7463	0.048	4	117.7463	0.002	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	H(C[3]C[3]2H)	117.9065	0.653	44	117.9065	0.427	44	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]RuC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CN[6]RuC)(H)	H(C[3]C[3]2H)	117.7163	0.164	4	117.7163	0.027	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	H(C[3]C[3]2H)	117.7880	0.027	2	117.7880	0.001	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	H(C[3]C[3]2H)	117.7020	0.033	2	117.7020	0.001	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	H(C[3]C[3]2H)	117.7975	0.013	2	117.7975	0.000	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	H(C[3]C[3]2H)	117.6585	0.029	2	117.6585	0.001	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	H(C[3]C[3]2H)	117.8114	0.038	5	117.8114	0.001	5	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	117.6998	0.105	11	117.6998	0.011	11	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2H)	117.6445	0.620	21	117.6445	0.384	21	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	H(C[3]C[3]2H)	117.8238	0.032	4	117.8238	0.001	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	H(C[3]C[3]2H)	117.6945	0.013	2	117.6945	0.000	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	H(C[3]C[3]2H)	117.6140	0.018	2	117.6140	0.000	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	H(C[3]C[3]2H)	117.6310	0.016	2	117.6310	0.000	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	H(C[3]C[3]2H)	117.7000	0.024	2	117.7000	0.001	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	H(C[3]C[3]2H)	117.7263	0.094	7	117.7263	0.009	7	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	H(C[3]C[3]2H)	117.7640	0.006	2	117.7640	0.000	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2H)	117.6020	0.008	2	117.6020	0.000	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H){1|O<2>,2|C<4>}	H(C[3]C[3]2H)	117.7647	0.044	4	117.7647	0.002	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|C<3>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[3]C[3]2H)	117.6179	0.085	7	117.6179	0.007	7	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H){1|C<3>,1|N<2>}	H(C[3]C[3]2H)	117.7210	0.066	2	117.7210	0.004	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2H)	117.7885	0.049	2	117.7885	0.002	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|C<4>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H){1|C<3>,1|C<4>}	H(C[3]C[3]2H)	117.7375	0.049	2	117.7375	0.002	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	H(C[3]C[3]2H)	117.6953	0.067	4	117.6953	0.005	4	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H){2|C<3>}	H(C[3]C[3]2H)	117.6750	0.022	3	117.6750	0.000	3	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H){2|C<3>}	H(C[3]C[3]2H)	117.8380	0.009	3	117.8380	0.000	3	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H){2|C<3>}	H(C[3]C[3]2H)	117.6640	0.018	2	117.6640	0.000	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H){2|C<3>}	H(C[3]C[3]2H)	117.7082	0.033	5	117.7082	0.001	5	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	H(C[3]C[3]2H)	117.6960	1.492	8	117.6960	2.226	8	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H){2|C<3>}	H(C[3]C[3]2H)	117.8150	0.010	2	117.8150	0.000	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H){2|C<3>}	H(C[3]C[3]2H)	117.7035	0.037	2	117.7035	0.001	2	117.7563	1.085	421	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	H(C[3]C[3]2H)	117.6805	0.077	4	117.6805	0.006	4	117.8255	2.323	24	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<3>,1|H<1>,3|C<4>}	H(C[3]C[3]2H)	117.3635	1.021	4	117.8545	2.806	20	117.8255	2.323	24	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<4>,3|C<3>,3|H<1>}	H(C[3]C[3]2H)	117.5037	1.849	4	117.8545	2.806	20	117.8255	2.323	24	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){3|C<4>,4|H<1>}	H(C[3]C[3]2H)	118.1352	1.847	12	117.8545	2.806	20	117.8255	2.323	24	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[5]C[5]2H)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]HH)2(C[5]C[5]2H)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7675	0.032	4	117.7675	0.001	4	117.7675	0.001	4	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[6]C[6]2H)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]HH)2(C[6]C[6]2H)(H){1|C<3>,1|C<4>,4|H<1>}	H(C[3]C[3]2H)	117.7770	0.019	3	117.7770	0.000	3	118.2468	0.973	16	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(C[6]C[6]2O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]HH)2(C[6]C[6]2O)(H){1|C<4>,1|N<3>,4|H<1>}	H(C[3]C[3]2H)	117.7745	0.037	4	117.7745	0.001	4	118.2468	0.973	16	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,1|H<1>,7|C<3>}	H(C[3]C[3]2H)	119.7825	0.231	2	118.9932	1.841	6	118.2468	0.973	16	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,2|H<1>,6|C<3>}	H(C[3]C[3]2H)	118.5985	1.558	4	118.9932	1.841	6	118.2468	0.973	16	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{2|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H){2|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3]2H)	117.9560	0.000	1	117.9560	0.000	1	118.2468	0.973	16	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|H<1>,2|C<3>,2|N<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H){1|C<4>,1|N<3>,4|C<3>}	H(C[3]C[3]2H)	117.8020	0.007	2	117.8020	0.000	2	118.2468	0.973	16	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	H(C[3]C[3]2H)	117.8130	0.017	2	117.8130	0.000	2	117.5407	1.227	77	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NH3)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)2(NH3)(H)	H(C[3]C[3]2H)	117.5334	1.122	75	117.5334	1.258	75	117.5407	1.227	77	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2{1|N<3>,1|O<2>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H){1|N<3>,1|O<2>}	H(C[3]C[3]2H)	117.6630	0.000	1	117.6630	0.000	1	117.6986	0.001	9	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)2(PC[6a]CS)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	C[3](C[3]C[3]HH)2(PC[6a]CS)(H)	H(C[3]C[3]2H)	117.7018	0.039	4	117.7018	0.002	4	117.6986	0.001	9	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H){2|C<3>}	H(C[3]C[3]2H)	117.7133	0.017	3	117.7133	0.000	3	117.6986	0.001	9	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H){2|C<3>}	H(C[3]C[3]2H)	117.6770	0.000	1	117.6770	0.000	1	117.6986	0.001	9	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	H(C[3]C[3]2H)	117.7347	0.028	4	117.7347	0.001	4	117.7791	0.204	10	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	H(C[3]C[3]2H)	117.7655	0.037	2	117.7655	0.001	2	117.7791	0.204	10	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H){2|C<3>}	H(C[3]C[3]2H)	117.8303	0.778	4	117.8303	0.605	4	117.7791	0.204	10	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7750	0.018	3	117.7750	0.000	3	117.7750	0.000	3	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[5,5]N[5,5]C[5]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|N<3>}	C[3](C[5,5]N[5,5]C[5]2)(C[3]C[3]HH)2(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	H(C[3]C[3]2H)	117.8217	0.032	4	117.8217	0.001	4	117.8217	0.001	4	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[3]C[3]2H)	117.7080	0.028	2	117.7777	4.592	6	118.1059	1.210	49	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3]C[3]2H)	117.8125	2.766	4	117.7777	4.592	6	118.1059	1.210	49	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3]2H)	117.7590	0.029	4	117.7590	0.001	4	118.1059	1.210	49	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6]C[3]O[5])(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[5]C[5,6]C[3]O[5])(C[3]C[3]HH)2(H){1|C<3>,1|H<1>,5|C<4>}	H(C[3]C[3]2H)	118.5878	1.151	21	118.5878	1.325	21	118.1059	1.210	49	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6]C[5]H)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	C[3](C[5]C[5,6]C[5]H)(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3]2H)	117.6700	0.025	4	117.6700	0.001	4	118.1059	1.210	49	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[3]2H)	117.7438	0.054	4	117.7438	0.003	4	118.1059	1.210	49	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	H(C[3]C[3]2H)	117.7825	0.033	4	117.7825	0.001	4	118.1059	1.210	49	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]N[5,6]C)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	C[3](C[5]C[5,6a]N[5,6]C)(C[3]C[3]HH)2(H){4|C<3>}	H(C[3]C[3]2H)	117.7333	0.046	3	117.7333	0.002	3	118.1059	1.210	49	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	C[3](C[5]C[5]N[5]H)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[5]C[5]N[5]H)(C[3]C[3]HH)2(H){1|S<4>,2|C<3>,2|H<1>}	H(C[3]C[3]2H)	117.7197	0.120	3	117.7197	0.014	3	118.1059	1.210	49	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6,6]N[5,6,6]C[3x6]H)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[6,6]N[5,6,6]C[3x6]H)(C[3]C[3]HH)2(H){1|O<2>,2|C<3>,2|C<4>}	H(C[3]C[3]2H)	117.7348	0.095	4	117.7348	0.009	4	117.7463	0.005	7	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	C[3](C[6,6]O[6,6]C[6]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|O<2>}	C[3](C[6,6]O[6,6]C[6]2)(C[3]C[3]HH)2(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3]2H)	117.7617	0.028	3	117.7617	0.001	3	117.7463	0.005	7	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:Br-1:	C[3]-4:	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2	C[3](C[6]C[6,6a]C[6a]O[6])(C[3]C[3]HH)2(Br)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2{1|O<2>,2|C<3>}	C[3](C[6]C[6,6a]C[6a]O[6])(C[3]C[3]HH)2(Br){5|C<3>}	H(C[3]C[3]2H)	117.8457	0.044	3	117.8457	0.002	3	117.8457	0.002	3	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[5,6]N[6]H)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[6]C[5,6]N[6]H)(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3]2H)	117.7398	0.067	4	117.7398	0.005	4	117.7388	0.004	14	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6,6]C[6]H)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	C[3](C[6]C[6,6]C[6]H)(C[3]C[3]HH)2(H){1|H<1>,2|C<3>,2|C<4>}	H(C[3]C[3]2H)	117.7245	0.058	6	117.7245	0.003	6	117.7388	0.004	14	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	C[3](C[6]C[6]O[6]O)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,2|O<2>}	C[3](C[6]C[6]O[6]O)(C[3]C[3]HH)2(H){1|C<4>,1|O<2>,2|H<1>}	H(C[3]C[3]2H)	117.7592	0.076	4	117.7592	0.006	4	117.7388	0.004	14	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	H(C[3]C[3]2I)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	H(C[3]C[3]2I)	113.8670	0.000	1	113.8670	0.000	1	113.7123	0.070	3	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	H(C[3]C[3]2I)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	H(C[3]C[3]2I)	113.8640	0.000	1	113.8640	0.000	1	113.7123	0.070	3	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	H(C[3]C[3]2I)	C[3](C[3]C[3]CH)2(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	H(C[3]C[3]2I)	113.4060	0.000	1	113.4060	0.000	1	113.7123	0.070	3	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:1:	4:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:Si[3]-4:Si-4:H-1:	C[3]-4:	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	H(C[3]Si[3]C[3]H)	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	H(C[3]Si[3]C[3]H)	117.1740	0.008	2	117.1740	0.000	2	117.1740	0.000	2	117.7285	1.185	685	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	H(C[3]C[3]2F)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(F)(H)	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	H(C[3]C[3]2F)	117.1490	0.000	1	117.1490	0.000	1	117.1490	0.000	1	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]BrS)(C[3]C[3]HH)(CH3)(CN)	H(C[3]C[3]2H)	117.6230	0.033	2	117.6230	0.001	2	117.5915	0.002	4	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	H(C[3]C[3]2H)	117.5600	0.000	1	117.5600	0.000	1	117.5915	0.002	4	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	H(C[3]C[3]2H)	117.5600	0.000	1	117.5600	0.000	1	117.5915	0.002	4	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	H(C[3]C[3]2H)	117.7870	0.016	2	117.7870	0.000	2	118.2424	0.798	14	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	H(C[3]C[3]2H)	117.7700	0.000	1	117.7700	0.000	1	118.2424	0.798	14	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(OH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(OH)	H(C[3]C[3]2H)	117.7680	0.041	4	117.7680	0.002	4	118.2424	0.798	14	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CC[6]CH)(ON)	H(C[3]C[3]2H)	117.8272	0.047	4	117.8272	0.002	4	118.2424	0.798	14	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:	C[3](C[3]C[3]CO)2(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)2(H)2	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(OC)	H(C[3]C[3]2H)	119.8893	0.036	3	119.8893	0.001	3	118.2424	0.798	14	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(OH)	H(C[3]C[3]2H)	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(OH){2|C<4>,2|H<1>}	H(C[3]C[3]2H)	117.7063	1.309	10	117.7063	1.714	10	117.7377	1.031	16	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]2O)(C[3]C[3]HH)2(OC)	H(C[3]C[3]2H)	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]2O)(C[3]C[3]HH)2(OC){4|H<1>}	H(C[3]C[3]2H)	117.7900	0.033	6	117.7900	0.001	6	117.7377	1.031	16	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	H(C[3]C[3]2H)	116.6990	4.398	4	116.6990	19.345	4	117.0143	11.845	6	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	H(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	C[3](C[3]C[3]FH)(C[3]C[3]HH)(SC[6a]OO)(CN)	H(C[3]C[3]2H)	117.6450	0.008	2	117.6450	0.000	2	117.0143	11.845	6	117.7755	2.304	41	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	H(C[3]C[3]2H)	117.6635	0.048	4	117.6635	0.002	4	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHO)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CHHO)(COO)	H(C[3]C[3]2H)	117.6543	0.128	4	117.6543	0.016	4	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	H(C[3]C[3]2H)	117.7480	0.027	2	117.7480	0.001	2	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	H(C[3]C[3]2H)	116.8625	1.716	2	116.8625	2.945	2	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)2(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)2(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	H(C[3]C[3]2H)	117.6830	0.006	2	117.6830	0.000	2	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	H(C[3]C[3]2H)	118.9010	5.715	2	118.9010	32.659	2	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2{4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH){4|C<3>}	H(C[3]C[3]2H)	117.6370	0.007	2	117.6370	0.000	2	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO){2|C<3>}	H(C[3]C[3]2H)	117.5610	0.000	1	117.5610	0.000	1	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	H(C[3]C[3]2H)	117.5755	0.040	10	117.5755	0.002	10	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH){2|C<3>}	H(C[3]C[3]2H)	117.5980	0.018	2	117.5980	0.000	2	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO){2|C<3>}	H(C[3]C[3]2H)	117.5680	0.014	2	117.5680	0.000	2	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO){2|C<3>}	H(C[3]C[3]2H)	117.6317	0.029	4	117.6317	0.001	4	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	H(C[3]C[3]2H)	117.5420	0.008	2	117.5420	0.000	2	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O){2|C<3>}	H(C[3]C[3]2H)	117.7830	0.030	2	117.7830	0.001	2	117.6527	1.005	41	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:N-3:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	H(C[3]C[3]2H)	119.6740	3.222	2	119.6740	10.379	2	118.1809	2.333	8	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:N-3:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHN)(NOO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHN)(NOO)	H(C[3]C[3]2H)	117.6832	0.042	6	117.6832	0.002	6	118.1809	2.333	8	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:N-4:C-3:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(NFeHH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(NFeHH)(COO)	H(C[3]C[3]2H)	117.7670	0.035	4	117.7670	0.001	4	117.7670	0.001	4	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	H(C[3]C[3]2H)	117.5980	0.023	2	117.5980	0.001	2	118.2410	1.464	8	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	H(C[3]C[3]2H)	117.5832	0.020	4	117.5832	0.000	4	118.2410	1.464	8	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO){2|C<3>}	H(C[3]C[3]2H)	120.1995	0.122	2	120.1995	0.015	2	118.2410	1.464	8	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:P-4:N-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PO3)(NCH){2|C<3>}	H(C[3]C[3]2H)	117.6064	0.063	7	117.6064	0.004	7	117.6064	0.004	7	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:C-3:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	H(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	H(C[3]C[3]2H)	117.7520	0.060	7	117.7520	0.004	7	117.7520	0.004	7	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|C<3>,1|H<1>,1|O<2>}	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO){3|C<3>}	H(C[3]C[3]2H)	117.6327	0.068	6	117.6327	0.005	6	117.6535	0.003	14	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,5]N[5]H)(C[3]C[3]HH)2(COO)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	C[3](C[5]C[5,5]N[5]H)(C[3]C[3]HH)2(COO){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3]2H)	117.6605	0.027	4	117.6605	0.001	4	117.6535	0.003	14	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(CCO)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(CCO){1|N<2>,1|O<1>,2|C<3>}	H(C[3]C[3]2H)	117.6778	0.059	4	117.6778	0.003	4	117.6535	0.003	14	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:N-3:	C[3]-4:	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(NCS)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(NCS){4|C<3>}	H(C[3]C[3]2H)	117.7730	0.037	4	117.7730	0.001	4	117.7730	0.001	4	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	H(C[3]C[3]2I)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	H(C[3]C[3]2I)	114.6340	0.000	1	114.6340	0.000	1	114.6340	0.000	1	117.7296	0.867	94	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{1|C<3>,2|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.6790	0.004	2	117.6974	0.003	16	117.6825	0.007	17	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.7375	0.040	2	117.6974	0.003	16	117.6825	0.007	17	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2{3|C<4>,3|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCHH)(CH3){3|C<4>,3|H<1>}	H(C[3]C[3,6]C[3]H)	117.6938	0.059	12	117.6974	0.003	16	117.6825	0.007	17	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3,6]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2{1|C<4>,1|O<1>,2|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(CClHH)(CH3){1|C<4>,1|O<1>,2|C<3>}	H(C[3]C[3,6]C[3]H)	117.4430	0.000	1	117.4430	0.000	1	117.6825	0.007	17	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2Br)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2Br)	114.3500	0.000	1	114.3500	0.000	1	114.3500	0.000	1	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2Cl)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2Cl)	115.0380	0.000	1	115.0380	0.000	1	115.0380	0.000	1	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCCH)(CH3)	H(C[3]C[3]2H)	117.7610	0.017	2	117.7610	0.000	2	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CCHO)(CH3)	H(C[3]C[3]2H)	117.7465	0.006	2	117.7465	0.000	2	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	H(C[3]C[3]2H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(CC[3]HH)2	H(C[3]C[3]2H)	117.7394	0.081	7	117.7394	0.007	7	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	H(C[3]C[3]2H)	117.6998	0.141	5	117.6998	0.020	5	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	H(C[3]C[3]2H)	117.7850	1.148	2	117.7850	1.319	2	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	C[3](C[3]C[3]CP)(C[3]C[3]HH)(CC[6a]HH)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	C[3](C[3]C[3]CP)(C[3]C[3]HH)(CC[6a]HH)2	H(C[3]C[3]2H)	117.6055	0.026	2	117.6055	0.001	2	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	C[3](C[3]C[3]HH)2(CCHH)(CHHS)	H(C[3]C[3]2H)	117.7520	0.081	18	117.7520	0.007	18	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	H(C[3]C[3]2H)	117.7590	0.028	2	117.7590	0.001	2	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	C[3](C[3]C[3]HH)(C[3]C[3]NO)(CCHH)2	H(C[3]C[3]2H)	120.5375	0.750	2	120.5375	0.563	2	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)2(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)2(H)2	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CHHO)2	H(C[3]C[3]2H)	116.1988	1.027	4	116.1988	1.056	4	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2{1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2H)	117.7105	0.008	2	117.7105	0.000	2	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CCCH)(CH3)	H(C[3]C[3]2H)	117.7555	0.009	2	117.7555	0.000	2	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2{2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCCH)(CHHO){2|C<3>}	H(C[3]C[3]2H)	117.4740	0.016	2	117.4740	0.000	2	117.7168	0.600	52	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{1|H<1>,5|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3){3|C<4>,8|H<1>}	H(C[3]C[3]2H)	118.1640	1.401	12	118.1640	1.964	12	117.9160	3.864	34	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{5|C<4>,9|H<1>}	H(C[3]C[3]2H)	118.3648	2.017	12	117.8180	5.355	20	117.9160	3.864	34	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	C[3](C[3]C[3]HH)2(C[3]C[3]3)2	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	C[3](C[3]C[3]HH)2(C[3]C[3]3)2{6|C<4>,8|H<1>}	H(C[3]C[3]2H)	116.9979	2.619	8	117.8180	5.355	20	117.9160	3.864	34	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]2H)(C[3]C[3]HH)(C[3]C[3]3)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2{1|H<1>,3|C<4>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]2H)(C[3]C[3]HH)(C[3]C[3]3){2|C<4>,3|C<3>,6|H<1>}	H(C[3]C[3]2H)	117.4075	1.654	2	117.4075	2.735	2	117.9160	3.864	34	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|O<2>,2|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3){3|C<4>,3|H<1>}	H(C[3]C[3]2H)	117.7940	0.045	5	117.7940	0.002	5	117.7940	0.002	5	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]Br2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH){3|C<4>,3|H<1>}	H(C[3]C[3]2H)	125.0130	0.573	2	125.0130	0.328	2	122.5910	14.092	6	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CCHH){3|C<4>,3|H<1>}	H(C[3]C[3]2H)	124.9975	0.435	2	124.9975	0.189	2	122.5910	14.092	6	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:C[6]-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2{1|H<1>,2|C<4>}	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(C[6]C[6]2H)(CH3){2|C<3>,4|H<1>}	H(C[3]C[3]2H)	117.7625	0.013	2	117.7625	0.000	2	122.5910	14.092	6	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:C[3]-4:S-4:C-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	H(C[3]C[3]2H)	115.6910	4.265	2	115.6910	18.193	2	115.6910	18.193	2	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[5]-4:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	C[3](C[5]C[5,6a]N[5,5a]C[6a])(C[3]C[3]HH)2(CF3)	H(C[3]C[3]2H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	C[3](C[5]C[5,6a]N[5,5a]C[6a])(C[3]C[3]HH)2(CF3){1|N<2>,5|C<3>}	H(C[3]C[3]2H)	117.7103	0.037	3	117.7103	0.001	3	117.7103	0.001	3	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	H(C[3]C[3]2I)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	H(C[3]C[3]2I)	113.8890	0.000	1	113.8890	0.000	1	113.8890	0.000	1	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	N[3]-4:C[3]-4:H-1:H-1:	N[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](N[3]C[3]CuC)(C[3]N[3]CC)(H)2	C[3](N[3]C[3]CuC)(C[3]N[3]HH)(CH3)2	H(C[3]C[3]N[3]H)	C[3](N[3]C[3]CuC)(C[3]N[3]CC)(H)2	C[3](N[3]C[3]CuC)(C[3]N[3]HH)(CH3)2	H(C[3]C[3]N[3]H)	117.6546	0.112	10	117.6546	0.012	10	117.6819	0.008	18	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	N[3]-4:C[3]-4:H-1:H-1:	N[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](N[3]C[3]CuH)(C[3]N[3]CC)(H)2	C[3](N[3]C[3]CuH)(C[3]N[3]HH)(CH3)2	H(C[3]C[3]N[3]H)	C[3](N[3]C[3]CuH)(C[3]N[3]CC)(H)2	C[3](N[3]C[3]CuH)(C[3]N[3]HH)(CH3)2	H(C[3]C[3]N[3]H)	117.7365	0.050	2	117.7365	0.003	2	117.6819	0.008	18	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	4:4:4:4:	4:	N[3]-4:C[3]-4:H-1:H-1:	N[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](N[3]C[3]PdH)(C[3]N[3]CC)(H)2	C[3](N[3]C[3]PdH)(C[3]N[3]HH)(CH3)2	H(C[3]C[3]N[3]H)	C[3](N[3]C[3]PdH)(C[3]N[3]CC)(H)2	C[3](N[3]C[3]PdH)(C[3]N[3]HH)(CH3)2	H(C[3]C[3]N[3]H)	117.7092	0.047	6	117.7092	0.002	6	117.6819	0.008	18	117.8686	3.087	140	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	7:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<2>,2|C<3>,3|N<3>}	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H){2|C<4>,3|C<3>,3|N<3>}	H(C[3]C[3]2H)	117.6770	0.123	4	117.6724	0.008	8	117.7257	3.112	16	117.7257	3.112	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	7:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>,3|N<3>}	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H){2|C<4>,3|C<3>,3|N<3>}	H(C[3]C[3]2H)	117.6677	0.062	4	117.6724	0.008	8	117.7257	3.112	16	117.7257	3.112	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	7:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[5a]C[3]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	C[3](Nb[3,3x6]N[5,6,6]3C[5a]C[3]2)(C[3]C[3]HH)2(H){1|O<2>,2|C<4>,3|N<3>,4|C<3>}	H(C[3]C[3]2H)	117.6780	0.096	4	117.6780	0.009	4	117.7257	3.112	16	117.7257	3.112	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:1:1:	7:4:4:1:	4:	C[3]-4:C[3]-4:H-1:H-1:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	C[3](Nb[3,3x6]N[5,6,6]3C[6a]C[3]2)(C[3]C[3]HH)2(H)	H(C[3]C[3]2H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	C[3](Nb[3,3x6]N[5,6,6]3C[6a]C[3]2)(C[3]C[3]HH)2(H){2|C<4>,3|N<3>,5|C<3>}	H(C[3]C[3]2H)	117.8800	3.936	4	117.8800	15.491	4	117.7257	3.112	16	117.7257	3.112	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:3:4:4:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H)	C[3](C[6a]C[6a]2)2(C[3]C[3]CH)(C[3]C[3]HH)	H(C[3]C[3]2C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H){4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]CH)(C[3]C[3]HH){4|C<3>,4|H<1>}	H(C[3]C[3]2C)	116.4060	0.000	1	116.4060	0.000	1	116.4060	0.000	1	116.4060	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:2:1:	4:	C[3]-4:C-4:O[3]-2:H-1:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[3]O[3]C)	115.2710	0.000	1	115.2710	0.000	1	115.2710	0.000	1	115.2710	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.8025	1.647	2	115.8025	2.712	2	115.8025	2.712	2	115.8000	1.356	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2O)	115.7950	0.000	1	115.7950	0.000	1	115.7950	0.000	1	115.8000	1.356	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	H(C[3]C[3]2O)	117.7933	0.141	3	117.4544	0.226	5	117.3230	0.238	7	117.3230	0.238	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){2|C<3>,2|H<1>}	H(C[3]C[3]2O)	116.9460	0.054	2	117.4544	0.226	5	117.3230	0.238	7	117.3230	0.238	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O){2|C<3>,2|H<1>}	H(C[3]C[3]2O)	116.6610	0.000	1	116.6610	0.000	1	117.3230	0.238	7	117.3230	0.238	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O){2|C<3>,2|H<1>}	H(C[3]C[3]2O)	117.3280	0.000	1	117.3280	0.000	1	117.3230	0.238	7	117.3230	0.238	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.0520	0.000	1	115.0520	0.000	1	115.0520	0.000	1	115.4319	0.228	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H)	C[3](C[6,6]Ge[3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	H(C[3]C[3]2O)	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H){1|Ge<4>,3|C<3>}	C[3](C[6,6]Ge[3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3){1|Ge<4>,1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3]2O)	114.9310	0.000	1	114.9310	0.000	1	115.2120	0.158	2	115.4319	0.228	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6,6]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H)	C[3](C[6,6]Ge[5,3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3)	H(C[3]C[3]2O)	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H){1|Ge<4>,3|C<3>}	C[3](C[6,6]Ge[5,3x6]C[6,6])(C[3]C[6a]C[3]H)(C[3]C[3]HO)(CH3){1|Ge<4>,1|C<4>,1|H<1>,4|C<3>}	H(C[3]C[3]2O)	115.4930	0.000	1	115.4930	0.000	1	115.2120	0.158	2	115.4319	0.228	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2O)	115.8440	0.792	2	115.8440	0.627	2	115.6368	0.267	4	115.4319	0.228	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2O)	115.3960	0.000	1	115.3960	0.000	1	115.6368	0.267	4	115.4319	0.228	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CHHO){2|C<3>,2|H<1>}	H(C[3]C[3]2O)	115.4630	0.000	1	115.4630	0.000	1	115.6368	0.267	4	115.4319	0.228	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:1:1:	4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]HH)(O[3]C[3])(H)	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(H)2	H(C[3]B[5,5]C[3]O[3])	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]HH)(O[3]C[3])(H){2|C<3>,3|C<4>}	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(H)2{1|N<4>,2|O<2>}	H(C[3]B[5,5]C[3]O[3])	116.3240	0.000	1	116.3240	0.000	1	116.3240	0.000	1	115.1296	1.100	15	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:1:1:	4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(CN[6a]HH)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]HH)(CN[6a]HH)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]C)	116.5385	0.052	2	116.5385	0.003	2	116.5385	0.003	2	115.1296	1.100	15	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:1:1:	4:	C[3]-4:C[6]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]C[6]O[3])	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(H){1|C<3>,1|C<4>,3|H<1>}	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2{1|C<3>,2|C<4>}	H(C[3]C[3]C[6]O[3])	114.7578	0.257	4	114.7578	0.066	4	114.7578	0.066	4	115.1296	1.100	15	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:1:1:	4:	C[5,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[5,6]C[5,6,6]C[5]C[6])(C[3]O[3]HH)(O[3]C[3])(H)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(H)2	H(C[3]C[5,6]C[3]O[3])	C[3](C[5,6]C[5,6,6]C[5]C[6])(C[3]O[3]HH)(O[3]C[3])(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(H)2{3|C<4>}	H(C[3]C[5,6]C[3]O[3])	114.8520	0.000	1	114.8520	0.000	1	114.8520	0.000	1	115.1296	1.100	15	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:1:1:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[5]C[5]N[5]O)(C[3]O[3]HH)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]N[5]O)(C[3]O[3]HH)(O[3]C[3])(H){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2{1|C<4>,1|N<3>,1|O<2>}	H(C[3]C[3]C[5]O[3])	115.4780	0.000	1	115.4780	0.000	1	115.2584	0.250	5	115.1296	1.100	15	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:1:1:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[5]C[5]O[5]C)(C[3]O[3]HH)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]O[5]C)(C[3]O[3]HH)(O[3]C[3])(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2{1|O<2>,2|C<4>}	H(C[3]C[3]C[5]O[3])	114.8220	0.000	1	114.8220	0.000	1	115.2584	0.250	5	115.1296	1.100	15	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:1:1:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]C[5]O[3])	116.0340	0.000	1	115.3307	0.373	3	115.2584	0.250	5	115.1296	1.100	15	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:1:1:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(H){2|C<4>,2|H<1>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]C[5]O[3])	114.9790	0.064	2	115.3307	0.373	3	115.2584	0.250	5	115.1296	1.100	15	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:1:1:	4:	C[5]-4:C[3]-4:S[3]-2:H-1:	C[3]-4:S[3]-2:H-1:H-1:	C[3]-4:	C[3](C[5]C[5,6]C[5]O)(C[3]S[3]HH)(S[3]C[3])(H)	C[3](C[3]C[5]S[3]H)(S[3]C[3])(H)2	H(C[3]C[3]C[5]S[3])	C[3](C[5]C[5,6]C[5]O)(C[3]S[3]HH)(S[3]C[3])(H){2|H<1>,4|C<4>}	C[3](C[3]C[5]S[3]H)(S[3]C[3])(H)2{1|O<2>,2|C<4>}	H(C[3]C[3]C[5]S[3])	112.2850	0.000	1	112.2850	0.000	1	112.2850	0.000	1	115.1296	1.100	15	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:1:1:	4:	C[6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3](C[6]C[6]O[6]H)(C[3]O[3]HH)(O[3]C[3])(H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]C[6]O[3])	C[3](C[6]C[6]O[6]H)(C[3]O[3]HH)(O[3]C[3])(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]C[6]O[3])	115.0830	0.000	1	115.0830	0.000	1	115.0830	0.000	1	115.1296	1.100	15	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:2:3:	4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:O[3]-2:S-2:N-3:	C[3]-4:	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a])(NOO)	H(C[3]C[3]O[3]C)	115.6100	0.000	1	115.6100	0.000	1	115.6100	0.000	1	115.6100	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:3:1:	4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	H(C[3]C[3]O[3]C)	115.4300	0.000	1	115.4300	0.000	1	115.4300	0.000	1	114.4535	1.555	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:3:1:	4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H)	H(C[3]C[3]2O[3])	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>}	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2O[3])	115.3650	0.000	1	115.3650	0.000	1	115.3650	0.000	1	114.4535	1.555	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:3:1:	4:	C[5,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[5,6]C[5,5,6]C[5,6]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H)	H(C[3]C[5,6]C[3]O[3])	C[3](C[5,6]C[5,5,6]C[5,6]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H){1|H<1>,2|C<4>}	H(C[3]C[5,6]C[3]O[3])	114.2510	0.000	1	113.5095	1.100	2	113.5095	1.100	2	114.4535	1.555	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:3:1:	4:	C[5,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3](C[5,6]C[5,5,6]C[5,6]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H)	H(C[3]C[5,6]C[3]O[3])	C[3](C[5,6]C[5,5,6]C[5,6]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H){1|H<1>,2|C<4>}	H(C[3]C[5,6]C[3]O[3])	112.7680	0.000	1	113.5095	1.100	2	113.5095	1.100	2	114.4535	1.555	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:1:	4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(CH3)(H)	H(C[3]B[5,5]C[3]O[3])	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,3|C<4>}	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(CH3)(H){1|N<4>,2|O<2>}	H(C[3]B[5,5]C[3]O[3])	115.6960	0.000	1	115.6960	0.000	1	115.6960	0.000	1	115.2063	0.773	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H)	H(C[3]C[3,5]C[3]O[3])	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,4|C<4>}	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H){1|O<2>,2|C<4>}	H(C[3]C[3,5]C[3]O[3])	113.4780	0.000	1	113.4780	0.000	1	113.4780	0.000	1	115.2063	0.773	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	H(C[3]C[3]O[3]C)	115.6350	0.218	2	115.6350	0.047	2	115.6350	0.047	2	115.2063	0.773	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]2O[3])	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>}	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2O[3])	113.6340	0.000	1	113.6340	0.000	1	113.6340	0.000	1	115.2063	0.773	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[4]C[4,6a]C[4]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]C[4]O[3])	C[3](C[4]C[4,6a]C[4]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]C[4]O[3])	115.9630	0.000	1	115.9630	0.000	1	115.7947	0.025	3	115.2063	0.773	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]C[4]O[3])	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H){1|Br<1>,1|C<3>,1|C<4>}	H(C[3]C[3]C[4]O[3])	115.7105	0.084	2	115.7105	0.007	2	115.7947	0.025	3	115.2063	0.773	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(H){1|O<2>,3|C<4>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]C[5]O[3])	115.8460	0.000	1	115.8460	0.000	1	115.3735	0.447	2	115.2063	0.773	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CN[5]HH)(H)	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CN[5]HH)(H){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]C[5]O[3])	114.9010	0.000	1	114.9010	0.000	1	115.3735	0.447	2	115.2063	0.773	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:1:	4:	C[6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3](C[6]C[6]O[6]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]C[6]O[3])	C[3](C[6]C[6]O[6]H)(C[3]O[3]CH)(O[3]C[3])(H){2|C<4>,2|H<1>}	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]C[6]O[3])	115.0600	0.000	1	115.0600	0.000	1	115.0600	0.000	1	115.2063	0.773	11	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:2:	4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:O-2:	C[3]-4:	C[3](C[3]O[3]CO)(CC[6a]HN)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CF3)(OC)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CO)(CC[6a]HN)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CF3)(OC)	H(C[3]C[3]O[3]C)	115.3710	0.000	1	115.3710	0.000	1	115.3710	0.000	1	115.3710	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH)	H(C[3]C[3,5]C[3]O[3])	C[3](C[3,5]C[3,5]C[5]O[3])(C[3]O[3]CC)(O[3]C[3])(H){1|O<2>,4|C<4>}	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCCH)(CCHH){1|O<2>,2|C<4>}	H(C[3]C[3,5]C[3]O[3])	112.7400	0.501	2	112.7400	0.251	2	112.7400	0.251	2	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(CC[3,6]HO)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(CC[3,6]HO)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]O[3]C)	113.5320	0.000	1	113.5320	0.000	1	114.4550	0.457	4	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHHO)	H(C[3]C[3]O[3]C)	114.5650	0.008	2	114.5650	0.000	2	114.4550	0.457	4	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	H(C[3]C[3]O[3]C)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)2	H(C[3]C[3]O[3]C)	115.1580	0.000	1	115.1580	0.000	1	114.4550	0.457	4	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]O[3]H)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	H(C[3]C[3]2O[3])	C[3](C[3]C[3]O[3]H)(C[3]O[3]CC)(O[3]C[3])(H){1|C<3>,1|H<1>}	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2O[3])	115.0800	0.000	1	115.0800	0.000	1	115.0800	0.000	1	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[5]C[5]N[5]H)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CHHO)(CH3)	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]N[5]H)(C[3]O[3]CC)(O[3]C[3])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CHHO)(CH3){1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[3]C[5]O[3])	114.3760	0.000	1	114.3760	0.000	1	114.0246	0.232	42	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]O[5]H)(C[3]O[3]CC)(O[3]C[3])(H){1|C<3>,1|H<1>,2|C<4>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]C[5]O[3])	113.9513	0.366	29	114.0157	0.154	39	114.0246	0.232	42	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3)	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]O[5]H)(C[3]O[3]CC)(O[3]C[3])(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]C[5]O[3])	114.2022	0.427	10	114.0157	0.154	39	114.0246	0.232	42	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]O[5]H)(C[3]O[3]CC)(O[3]C[3])(H){1|C<3>,1|H<1>,2|C<4>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]C[5]O[3])	115.3560	0.000	1	115.3560	0.000	1	114.0246	0.232	42	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[5]C[5]O[5]O)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CH3)2	H(C[3]C[3]C[5]O[3])	C[3](C[5]C[5]O[5]O)(C[3]O[3]CC)(O[3]C[3])(H){2|C<4>,2|H<1>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CH3)2{1|C<4>,2|O<2>}	H(C[3]C[3]C[5]O[3])	112.6900	0.000	1	112.6900	0.000	1	114.0246	0.232	42	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:2:4:4:	4:	C[6,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C[3]-4:	C[3](C[6,6]C[3x6]2H)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[6,6]O[3]H)(O[3]C[3])(CH3)2	H(C[3]C[6,6]C[3]O[3])	C[3](C[6,6]C[3x6]2H)(C[3]O[3]CC)(O[3]C[3])(H){1|H<1>,2|C<3>,3|C<4>}	C[3](C[3]C[6,6]O[3]H)(O[3]C[3])(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[6,6]C[3]O[3])	115.0150	0.000	1	115.0150	0.000	1	115.0150	0.000	1	114.0486	0.352	50	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:3:2:1:	4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[6a]O[3]H)(O[3]C[3])(H)	C[3](C[3]B[5,5]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(H)	H(C[3]B[5,5]C[3]O[3])	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[6a]O[3]H)(O[3]C[3])(H){3|C<4>,4|C<3>}	C[3](C[3]B[5,5]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(H){1|N<4>,2|C<3>,2|H<1>,2|O<2>}	H(C[3]B[5,5]C[3]O[3])	115.5650	0.000	1	115.5650	0.000	1	115.5650	0.000	1	116.0875	0.546	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:3:2:1:	4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:C[5]-3:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H)	H(C[3]C[3]2O[3])	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H){2|C<3>,2|C<4>}	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>}	H(C[3]C[3]2O[3])	116.6100	0.000	1	116.6100	0.000	1	116.6100	0.000	1	116.0875	0.546	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H)	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H)	H(C[3]C[3]2O)	C[3](C[3]C[6,6]C[3]C)(C[3]C[6a]C[3]H)(OC)(H){1|Ge<4>,3|C<3>}	C[3](C[3]C[6,6]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HO)(H){1|Ge<4>,2|H<1>,3|C<3>}	H(C[3]C[3]2O)	115.2360	0.397	2	115.2360	0.158	2	115.2360	0.158	2	115.2360	0.158	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:O-2:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HO)(H)2	H(C[3]C[3,5]C[3]O)	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]HO)(H)2{1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,5]C[3]O)	117.5800	0.076	2	117.5800	0.006	2	117.5800	0.006	2	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HO)(H)2	H(C[3]C[3,6]C[3]O)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(OC)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HO)(H)2{1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,6]C[3]O)	117.5350	0.000	1	117.5350	0.000	1	117.0725	0.428	2	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:O-2:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HO)(H)2	H(C[3]C[3,6]C[3]O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(OC)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HO)(H)2{1|C<4>,2|C<3>,2|H<1>}	H(C[3]C[3,6]C[3]O)	116.6100	0.000	1	116.6100	0.000	1	117.0725	0.428	2	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	115.2270	0.000	1	115.2270	0.000	1	116.0044	0.864	71	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C)	115.1530	0.253	2	115.1530	0.064	2	116.0044	0.864	71	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.9733	0.859	63	115.9733	0.738	63	116.0044	0.864	71	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	118.2940	0.796	2	118.2940	0.634	2	116.0044	0.864	71	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.1100	0.000	1	116.1100	0.000	1	116.0044	0.864	71	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CC)(H){4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2{4|C<3>}	H(C[3]C[3]2C)	116.7260	0.000	1	116.7260	0.000	1	116.0044	0.864	71	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	115.0430	0.000	1	115.0430	0.000	1	116.0044	0.864	71	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.6797	2.220	7	115.6797	4.929	7	115.6797	4.929	7	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	H(C[3]C[3]2O)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	H(C[3]C[3]2O)	116.6090	0.000	1	116.6090	0.000	1	116.6090	0.000	1	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	H(C[3]C[3]2O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	H(C[3]C[3]2O)	120.4390	0.000	1	120.4390	0.000	1	117.6426	1.716	11	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	H(C[3]C[3]2O)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	H(C[3]C[3]2O)	117.9040	0.000	1	117.9040	0.000	1	117.6426	1.716	11	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	H(C[3]C[3]2O)	117.3911	1.138	7	117.3911	1.295	7	117.6426	1.716	11	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(OC[6a])(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2{2|C<3>}	H(C[3]C[3]2O)	116.9940	0.471	2	116.9940	0.222	2	117.6426	1.716	11	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	H(C[3]C[3]2S)	116.0490	0.000	1	116.0490	0.000	1	116.0490	0.000	1	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2S)	114.7770	0.000	1	114.7770	0.000	1	114.7770	0.000	1	116.2175	1.502	96	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:2:1:	4:	C[3,6]-4:C[3]-4:C-2:H-1:	C[3,6]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H)	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H){4|C<3>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]CH)(CN)(H){4|C<3>}	H(C[3]C[3,6]C[3]C)	113.9370	0.680	2	113.9370	0.463	2	113.9370	0.463	2	115.5968	3.527	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CC)(O[3]C[3])(H)	H(C[3]C[3]2O[3])	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H){2|C<3>,2|C<4>}	C[3](C[3]C[3]O[3]H)(C[3]O[3]CC)(O[3]C[3])(H){1|C<3>,1|H<1>}	H(C[3]C[3]2O[3])	116.5240	0.000	1	116.5240	0.000	1	115.1333	1.418	4	115.5968	3.527	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(C[3]O[3]CC)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H)	H(C[3]C[3]2O[3])	C[3](C[3]C[3]O[3]H)(C[3]O[3]CC)(O[3]C[3])(H){1|C<3>,1|H<1>}	C[3](C[3]C[3]O[3]H)(C[3]C[5]O[3]H)(O[3]C[3])(H){2|C<3>,2|C<4>}	H(C[3]C[3]2O[3])	115.0350	0.000	1	115.0350	0.000	1	115.1333	1.418	4	115.5968	3.527	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]2O[3])	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>}	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>}	H(C[3]C[3]2O[3])	113.6280	0.000	1	114.4870	1.476	2	115.1333	1.418	4	115.5968	3.527	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]2O[3])	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<4>,1|H<1>}	C[3](C[3]C[3]O[3]H)(C[3]O[3]CH)(O[3]C[3])(H){1|C<3>,1|H<1>}	H(C[3]C[3]2O[3])	115.3460	0.000	1	114.4870	1.476	2	115.1333	1.418	4	115.5968	3.527	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:2:1:	4:	C[3]-4:P-4:O[3]-2:H-1:	C[3]-4:P-4:O[3]-2:H-1:	C[3]-4:	C[3](C[3]O[3]HP)(PC[6a]2Ru)(O[3]C[3])(H)	C[3](C[3]O[3]HP)(PC[6a]2Ru)(O[3]C[3])(H)	H(C[3]C[3]O[3]P)	C[3](C[3]O[3]HP)(PC[6a]2Ru)(O[3]C[3])(H)	C[3](C[3]O[3]HP)(PC[6a]2Ru)(O[3]C[3])(H)	H(C[3]C[3]O[3]P)	118.1835	0.467	2	118.1835	0.218	2	118.1835	0.218	2	115.5968	3.527	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C-2:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H){1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|O<1>,4|C<3>,4|H<1>}	H(C[3]C[3,5]C[3]C)	114.7740	0.000	1	114.7740	0.000	1	114.7740	0.000	1	116.2360	2.694	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	115.2450	0.000	1	115.2450	0.000	1	117.4163	5.923	3	116.2360	2.694	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	H(C[3]C[3]2C)	118.5020	2.185	2	118.5020	4.774	2	117.4163	5.923	3	116.2360	2.694	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	H(C[3]C[3]2O)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	H(C[3]C[3]2O)	116.6360	0.000	1	116.6360	0.000	1	116.1030	0.539	3	116.2360	2.694	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	H(C[3]C[3]2O)	115.8365	0.807	2	115.8365	0.651	2	116.1030	0.539	3	116.2360	2.694	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	H(C[3]C[3]2S)	116.0480	0.000	1	116.0480	0.000	1	115.3960	0.850	2	116.2360	2.694	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	H(C[3]C[3]2S)	114.7440	0.000	1	114.7440	0.000	1	115.3960	0.850	2	116.2360	2.694	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-2:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H)	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3]2C)	115.1960	0.209	2	115.1960	0.044	2	115.1960	0.044	2	116.0373	1.691	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	H(C[3]C[3]2O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H){2|C<3>}	H(C[3]C[3]2O)	115.8300	0.000	1	115.8300	0.000	1	115.8300	0.000	1	116.0373	1.691	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	H(C[3]C[3]2O)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	H(C[3]C[3]2O)	117.9270	0.000	1	117.9270	0.000	1	117.9270	0.000	1	116.0373	1.691	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:2:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	H(C[3]C[3]2O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(OC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	H(C[3]C[3]2O)	119.4340	0.000	1	119.4340	0.000	1	119.4340	0.000	1	119.4340	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:3:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H)	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]CH)	H(C[3]C[3]2C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H){4|C<3>}	C[3](C[6a]C[6a]2)2(C[3]C[3]CC)(C[3]C[3]CH){4|C<3>,4|H<1>}	H(C[3]C[3]2C)	113.9620	0.000	1	113.9620	0.000	1	113.9620	0.000	1	113.9620	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[6a]C[3]C)(C[3]C[3]CH)(H){1|H<1>,5|C<3>}	H(C[3]C[3]2C)	115.9670	0.000	1	115.9670	0.000	1	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.6720	0.000	1	115.6720	0.000	1	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.8420	0.000	1	115.8420	0.000	1	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.7710	0.305	4	115.7710	0.093	4	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H){2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,3|C<3>}	H(C[3]C[3]2C)	115.1710	0.153	3	115.1710	0.023	3	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.4920	0.951	5	116.4920	0.904	5	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.6475	0.780	2	116.6475	0.608	2	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|Br<1>,1|H<1>,2|C<3>}	H(C[3]C[3]2C)	116.3940	0.000	1	116.3500	0.004	2	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.3060	0.000	1	116.3500	0.004	2	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){1|Br<1>,1|H<1>,2|C<3>}	H(C[3]C[3]2C)	109.7900	0.000	1	110.8548	5.798	6	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	111.0678	2.628	5	110.8548	5.798	6	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.9720	1.187	3	115.9720	1.410	3	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.2220	0.000	1	116.2220	0.000	1	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){1|Br<1>,1|H<1>,2|C<3>}	H(C[3]C[3]2C)	118.2070	0.000	1	116.6540	2.149	4	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.1363	1.271	3	116.6540	2.149	4	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.3780	0.756	5	116.3780	0.571	5	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	113.8345	0.876	2	113.8345	0.768	2	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.5360	0.000	1	115.5360	0.000	1	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.4635	0.062	2	116.4635	0.004	2	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.0030	0.000	1	116.0030	0.000	1	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	C[3](C[6a]C[5a,6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|N<2>,2|C<3>}	H(C[3]C[3]2C)	115.6140	0.000	1	115.6140	0.000	1	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.4427	0.282	3	116.4427	0.080	3	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<3>,1|N<2>,2|H<1>}	H(C[3]C[3]2C)	117.8200	0.168	2	117.8200	0.028	2	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.1292	1.403	4	116.1292	1.968	4	115.5470	4.233	54	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	N[5a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	C[3](N[5a]C[5a]N[5a])(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,2|C<3>}	H(C[3]C[3]2C)	117.4390	0.000	2	117.4390	0.000	2	117.4390	0.000	2	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	N[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](N[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[3]C[3]2C)	116.9820	0.000	1	116.9820	0.000	1	116.9820	0.000	1	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HN)(H)	H(C[3]C[3]2N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(C[3]C[3]CC)(C[3]C[3]HN)(H){1|H<1>,3|C<3>}	H(C[3]C[3]2N)	115.1550	0.000	2	115.1550	0.000	2	115.5747	0.528	3	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HN)(H)	H(C[3]C[3]2N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HN)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2N)	116.4140	0.000	1	116.4140	0.000	1	115.5747	0.528	3	115.6354	3.969	60	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	113.5950	0.000	1	113.5950	0.000	1	115.5483	2.919	3	115.3320	2.264	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H)	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H){1|C<3>,1|N<2>}	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO){1|H<1>,2|C<3>}	H(C[3]C[3]2C)	116.7650	0.000	1	116.7650	0.000	1	115.5483	2.919	3	115.3320	2.264	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.2850	0.000	1	116.2850	0.000	1	115.5483	2.919	3	115.3320	2.264	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO)	H(C[3]C[3]2N)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO){2|C<3>,2|H<1>}	H(C[3]C[3]2N)	115.1157	1.613	3	115.1157	2.600	3	115.1157	2.600	3	115.3320	2.264	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	114.3600	0.000	1	114.3600	0.000	1	115.5881	0.473	15	115.5780	0.444	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.6976	0.640	11	115.6976	0.409	11	115.5881	0.473	15	115.5780	0.444	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.6570	0.000	1	115.6570	0.000	1	115.5881	0.473	15	115.5780	0.444	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.5655	0.944	2	115.5655	0.891	2	115.5881	0.473	15	115.5780	0.444	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3)	H(C[3]C[3]2N)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CH3){2|C<3>,2|H<1>}	H(C[3]C[3]2N)	115.4260	0.000	1	115.4260	0.000	1	115.4260	0.000	1	115.5780	0.444	16	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:1:1:	4:	C[3]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2	H(C[3]C[3]2N[3])	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|S<4>,2|H<1>}	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2{1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[3]2N[3])	117.2690	3.885	2	117.2690	15.092	2	117.2690	15.092	2	116.1337	4.091	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:1:1:	4:	C[3]-4:C[5]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[3]N[3]HH)(C[5]C[5]2H)(N[3]C[3]C)(H)	C[3](C[3]C[5]N[3]H)(N[3]C[3]C)(H)2	H(C[3]C[3]C[5]N[3])	C[3](C[3]N[3]HH)(C[5]C[5]2H)(N[3]C[3]C)(H){1|C<2>,1|C<4>,1|N<3>,3|H<1>}	C[3](C[3]C[5]N[3]H)(N[3]C[3]C)(H)2{1|H<1>,2|C<4>}	H(C[3]C[3]C[5]N[3])	114.6670	0.000	1	114.6670	0.000	1	114.6670	0.000	1	116.1337	4.091	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:1:1:	4:	C[6]-4:C[3]-4:C[3]-3:H-1:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2	H(C[3]C[3]2C[6])	C[3](C[6]C[6,6]O[6]H)(C[3]C[3]HH)(C[3]C[3]C)(H){1|H<1>,3|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[6])	115.6080	0.143	2	115.6080	0.020	2	115.6080	0.020	2	116.1337	4.091	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:1:1:	4:	C[6]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[6]N[3]H)(N[3]C[3]S)(H)2	H(C[3]C[3]C[6]N[3])	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3]C[6]N[3]H)(N[3]C[3]S)(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]C[6]N[3])	116.3810	0.000	1	116.3810	0.000	1	116.3810	0.000	1	116.1337	4.091	6	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:3:1:	4:	C[5]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:C[6a]-3:N[3]-3:H-1:	C[3]-4:	C[3](C[5]N[3,5]O[5]H)(C[3]C[6a]N[3]H)(N[3]C[3]H)(H)	C[3](C[3]C[5]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H)	H(C[3]C[3]C[5]N[3])	C[3](C[5]N[3,5]O[5]H)(C[3]C[6a]N[3]H)(N[3]C[3]H)(H){2|C<3>,3|C<4>}	C[3](C[3]C[5]N[3]H)(C[6a]C[6a]2)(N[3]C[3]H)(H){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	H(C[3]C[3]C[5]N[3])	115.2590	0.000	1	115.2590	0.000	1	115.2590	0.000	1	115.2590	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:3:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H)	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)2(C[3]C[3]CH)	H(C[3]C[3]2C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H){2|C<4>,4|C<3>}	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)2(C[3]C[3]CH){1|Br<1>,2|C<4>,3|H<1>,4|C<3>}	H(C[3]C[3]2C)	115.4020	0.000	1	115.4020	0.000	1	115.4020	0.000	1	114.6795	1.044	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:3:4:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H)	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)2(C[3]C[3]CH)	H(C[3]C[3]2N[6])	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)2(C[3]C[3]CH){1|Br<1>,2|C<4>,3|H<1>,4|C<3>}	H(C[3]C[3]2N[6])	113.9570	0.000	1	113.9570	0.000	1	113.9570	0.000	1	114.6795	1.044	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]B[5]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,2|O<2>}	H(C[3]B[5]C[3]2)	114.8290	0.000	1	114.8290	0.000	1	114.8290	0.000	1	115.4274	1.623	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	H(C[3]C[3]2C)	115.3790	1.723	2	115.3790	2.967	2	115.3821	2.098	15	115.4274	1.623	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H)	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|H<1>,3|C<3>}	H(C[3]C[3]2C)	115.0510	0.000	1	115.0510	0.000	1	115.3821	2.098	15	115.4274	1.623	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	118.6680	0.000	1	118.6680	0.000	1	115.3821	2.098	15	115.4274	1.623	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)2(CCH)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	H(C[3]C[3]2C)	114.0995	0.009	2	114.0995	0.000	2	115.3821	2.098	15	115.4274	1.623	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	H(C[3]C[3]2C)	115.3075	0.043	2	115.3075	0.002	2	115.3821	2.098	15	115.4274	1.623	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)2(CNO)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	H(C[3]C[3]2C)	115.3487	1.425	7	115.3487	2.031	7	115.3821	2.098	15	115.4274	1.623	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HN)(H)	H(C[3]C[3]2N)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H){4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HN)(H){2|H<1>,4|C<3>}	H(C[3]C[3]2N)	115.7220	0.143	2	115.7220	0.020	2	115.7220	0.020	2	115.4274	1.623	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2N[5])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[3](C[3]C[3]N[5]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|H<1>,3|C<3>}	H(C[3]C[3]2N[5])	115.2020	0.000	1	115.2020	0.000	1	115.2020	0.000	1	115.4274	1.623	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H)	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2N[6])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H){2|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[3]N[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|C<4>,2|H<1>}	H(C[3]C[3]2N[6])	116.3400	0.000	1	116.3400	0.000	1	116.3400	0.000	1	115.4274	1.623	20	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(B[5]O[5]2)(H)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO)	H(C[3]B[5]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>,2|O<2>}	H(C[3]B[5]C[3]2)	115.6195	0.124	2	115.6195	0.015	2	115.6195	0.015	2	114.9100	3.541	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	H(C[3]C[3]2C)	115.5577	1.308	3	115.5577	1.712	3	115.5577	1.712	3	114.9100	3.541	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H){1|C<2>,2|H<1>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	H(C[3]C[3]2C[6])	110.3140	0.000	1	110.3140	0.000	1	110.3140	0.000	1	114.9100	3.541	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO)	H(C[3]C[3]2N)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO){2|H<1>,4|C<3>}	H(C[3]C[3]2N)	115.7245	0.146	2	115.7245	0.021	2	115.7245	0.021	2	114.9100	3.541	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:Si-3:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SiC[6a]2)(H)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	H(C[3]C[3]2Si)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SiC[6a]2)(H){2|C<3>}	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	H(C[3]C[3]2Si)	114.5150	0.000	1	114.5150	0.000	1	114.5150	0.000	1	114.9100	3.541	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]C)	114.8050	0.094	3	114.8050	0.009	3	115.2480	0.260	6	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(H)2{1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]C)	115.6910	0.230	3	115.6910	0.053	3	115.2480	0.260	6	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[6]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2	H(C[3]C[3,5]C[3]C[6])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6]C[6]2)(H){1|C<3>,1|S<4>,4|C<4>,4|H<1>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[6]H)(H)2{2|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3,5]C[3]C[6])	115.3880	0.000	1	115.3880	0.000	1	115.3880	0.000	1	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2{1|N<3>,1|O<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	112.3600	0.000	1	110.5467	4.299	3	110.5467	4.299	3	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]Br2)(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,5|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(Br)2{1|O<1>,5|C<3>}	H(C[3]C[3,5]C[6a]C[3])	109.6400	1.915	2	110.5467	4.299	3	110.5467	4.299	3	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	H(C[3]C[3,5]C[6a]C[3])	114.0730	0.000	1	114.0730	0.000	1	114.6058	0.802	6	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<3>,1|O<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	114.1390	0.000	1	114.7124	0.917	5	114.6058	0.802	6	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<2>,1|N<3>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	113.5530	0.000	1	114.7124	0.917	5	114.6058	0.802	6	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2{1|N<3>,1|O<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	115.2900	0.705	3	114.7124	0.917	5	114.6058	0.802	6	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(C[3]C[3,5]C[6a]C[3])	114.9703	0.452	3	114.9855	0.137	4	114.9855	0.137	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[3]C[3,5]C[6a]C[3])	115.0310	0.000	1	114.9855	0.137	4	114.9855	0.137	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)(H)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)(H)2{1|C<4>,1|N<3>,1|O<1>,3|C<3>}	H(C[3]C[3,6]C[6a]C[3])	134.8250	0.000	1	134.8250	0.000	1	118.7260	115.297	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){3|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]C[6a]H)(H)2{1|H<1>,4|C<3>}	H(C[3]C[3,6]C[6a]C[3])	113.4290	0.000	1	113.4290	0.000	1	118.7260	115.297	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|N<2>,1|O<2>,2|H<1>,4|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(H)2{1|N<2>,1|O<2>,4|C<3>}	H(C[3]C[3,6]C[6a]C[3])	113.7210	0.000	1	113.7210	0.000	1	118.7260	115.297	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[5,6]C[3])(C[3]C[3,6]C[6a]H)(H)2{1|C<4>,1|O<2>,5|C<3>}	H(C[3]C[3,6]C[6a]C[3])	112.9290	0.000	1	112.9290	0.000	1	118.7260	115.297	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(Br)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Br2)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(Br)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	H(C[3]C[3,6]C[6a]C[3])	107.3710	0.000	1	107.3710	0.000	1	107.3710	0.000	1	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(C[3]C[3,6]C[6a]C[3])	113.5940	0.000	1	113.5600	0.134	3	113.2875	0.386	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[3]C[3,6]C[6a]C[3])	113.1780	0.000	1	113.5600	0.134	3	113.2875	0.386	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2{1|H<1>,1|O<1>,2|C<3>,3|C<4>}	H(C[3]C[3,6]C[6a]C[3])	113.9080	0.000	1	113.5600	0.134	3	113.2875	0.386	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]HH)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(H)2{6|C<3>}	H(C[3]C[3,6]C[6a]C[3])	112.4700	0.000	1	112.4700	0.000	1	113.2875	0.386	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3,3]-4:N[5]-3:H-1:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H)	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2	H(C[3]C[3,3]C[3]N[5])	C[3](C[3]C[3,3]HH)(C[3,3]C[3]3)(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[3](C[3]C[3,3]N[5]H)(C[3,3]C[3]3)(H)2{1|C<3>,1|C<4>,4|H<1>}	H(C[3]C[3,3]C[3]N[5])	116.0892	0.267	4	116.0892	0.071	4	116.0892	0.071	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(B[5]O[5]2)(H)	C[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2	H(C[3]B[5]C[3]2)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	C[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2{2|C<3>,2|O<2>}	H(C[3]B[5]C[3]2)	115.5960	0.143	2	115.5960	0.020	2	115.5960	0.020	2	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)2	H(C[3]C[3]2C)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)2	H(C[3]C[3]2C)	114.0635	0.120	2	114.0635	0.014	2	114.0635	0.014	2	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	H(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(F)2	H(C[3]C[3]2C)	116.0355	0.441	2	116.0355	0.194	2	115.9878	0.082	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	H(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HO)(F)2	H(C[3]C[3]2C)	115.7960	0.000	1	115.7960	0.000	1	115.9878	0.082	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	H(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(F)2	H(C[3]C[3]2C)	116.0840	0.000	1	116.0840	0.000	1	115.9878	0.082	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	114.5935	0.009	2	114.5935	0.000	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	116.3740	0.000	1	116.3740	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	115.0560	0.000	1	115.0560	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	117.7330	1.747	2	117.7330	3.050	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	115.7162	0.818	5	115.7162	0.670	5	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	113.1270	0.000	1	113.1270	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	116.1623	0.229	3	116.1623	0.053	3	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	116.4898	0.357	5	116.4898	0.128	5	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	115.3280	0.000	1	115.3280	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	116.5377	0.816	3	116.5377	0.665	3	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	116.1660	0.511	7	116.1660	0.261	7	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	H(C[3]C[3]2C)	117.9240	2.048	2	117.9240	4.193	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	117.9130	1.759	2	117.9130	3.095	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	H(C[3]C[3]2C)	117.0280	0.402	2	117.0280	0.161	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2C)	115.4815	1.214	2	115.4815	1.474	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2C)	117.8820	0.000	2	117.8820	0.000	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2C)	115.7440	0.000	1	115.7440	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	H(C[3]C[3]2C)	115.2090	0.000	1	115.2090	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.4545	0.005	2	115.4545	0.000	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.1964	0.515	8	116.1964	0.266	8	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCI)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCI)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.5140	0.033	2	115.5140	0.001	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.5202	0.791	19	116.5202	0.625	19	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCS)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCS)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	114.1670	0.040	2	114.1670	0.002	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	114.3923	1.045	19	114.3923	1.092	19	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	117.1980	0.490	6	117.1980	0.240	6	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.4037	0.427	6	116.4037	0.183	6	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	117.2840	0.063	4	117.2840	0.004	4	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.0970	0.038	2	115.0970	0.001	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.8537	0.603	8	116.8537	0.363	8	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	114.7120	0.000	1	114.7120	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	117.6500	0.000	1	117.6500	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.2982	2.905	4	116.2982	8.441	4	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.9055	0.269	4	116.9055	0.072	4	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CNN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CNN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.0535	0.173	4	115.0535	0.030	4	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.9102	0.737	22	116.9102	0.543	22	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	117.0087	0.021	4	117.0087	0.000	4	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.2277	0.520	25	116.2277	0.271	25	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CSeC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CSeC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	114.6350	0.020	2	114.6350	0.000	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	117.9530	0.000	1	117.9530	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H){1|C<3>,1|N<2>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2C)	116.7800	0.000	1	116.7800	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	114.3290	0.000	1	114.3290	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	115.6719	0.673	11	115.6719	0.453	11	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	115.6340	0.000	1	115.6340	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	116.2490	0.000	1	116.2490	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	113.8610	0.922	2	113.8610	0.850	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	115.5500	0.000	1	115.5500	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	116.4900	0.023	2	116.4900	0.001	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	118.6880	0.000	1	118.6880	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2C)	117.6390	0.000	1	116.7398	0.412	4	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	116.4400	0.280	3	116.7398	0.412	4	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	117.7905	0.170	2	117.7905	0.029	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	117.6232	2.396	4	117.6232	5.739	4	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2C)	117.6290	0.000	2	117.6290	0.000	2	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	116.9700	0.000	1	116.9700	0.000	1	116.2204	1.512	223	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(H)(I)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(H)(I)	H(C[3]C[3]2C)	114.4650	0.000	1	114.4650	0.000	1	114.4650	0.000	1	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[4]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(C[4]C[4]2)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[4])	C[3](C[3]C[3]HH)2(C[4]C[4]2)(H){1|C<3>,1|C<4>,1|P<2>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2C[4])	109.8650	9.107	4	109.8650	82.934	4	109.8650	82.934	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|B<4>,1|C<3>,1|H<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2C[5])	115.0875	0.005	2	115.6137	0.369	4	115.6137	0.369	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[3]C[3]HH)2(C[5]C[5]2)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2C[5])	116.1400	0.013	2	115.6137	0.369	4	115.6137	0.369	4	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(C[6]C[6]2)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[6])	C[3](C[3]C[3]HH)2(C[6]C[6]2)(H){1|H<1>,1|O<2>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2C[6])	115.2395	0.025	2	115.2395	0.001	2	114.3117	2.583	3	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(C[6]C[6]2)(H){1|C<2>,2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2{4|C<3>}	H(C[3]C[3]2C[6])	112.4560	0.000	1	112.4560	0.000	1	114.3117	2.583	3	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.0950	0.000	1	115.0950	0.000	1	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	116.0130	0.000	2	116.0130	0.000	2	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.7760	0.000	1	115.7760	0.000	1	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	116.7150	0.096	2	116.7150	0.009	2	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NCC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NCC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	116.4718	0.528	6	116.4718	0.279	6	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.3019	1.540	7	115.3019	2.373	7	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	117.1478	1.148	4	117.1478	1.319	4	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NC[5]Pd)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NC[5]Pd)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.5308	0.409	4	115.5308	0.167	4	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NC[6]H)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NC[6]H)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.8783	0.718	3	115.8783	0.515	3	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	117.3134	0.233	23	117.3134	0.054	23	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	116.9450	0.011	2	116.9450	0.000	2	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.6555	0.890	11	115.6555	0.792	11	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NCoC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NCoC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.9442	0.088	5	115.9442	0.008	5	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NCuC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NCuC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.5834	0.728	8	115.5834	0.529	8	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NHS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NHS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	116.8630	0.013	2	116.8630	0.000	2	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NNiC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NNiC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	114.7095	0.046	2	114.7095	0.002	2	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NPP)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NPP)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.4560	0.000	1	115.4560	0.000	1	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NSS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NSS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	117.5940	3.328	2	117.5940	11.073	2	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NZnC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NZnC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	115.7683	0.422	22	115.7683	0.178	22	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	H(C[3]C[3]2N)	115.1147	1.620	3	115.1147	2.626	3	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2{2|C<3>}	H(C[3]C[3]2N)	115.4840	0.000	1	115.4840	0.000	1	116.1682	1.098	112	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2N[5])	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2N[5])	116.6440	0.000	1	115.1455	4.491	2	115.7817	0.660	10	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2N[5])	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){2|C<3>,2|O<1>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2N[5])	113.6470	0.000	1	115.1455	4.491	2	115.7817	0.660	10	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[5])	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|C<3>,1|C<4>,1|N<3>,1|S<1>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2N[5])	115.8190	0.008	2	115.9407	0.062	8	115.7817	0.660	10	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[5])	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2N[5])	116.0845	0.298	4	115.9407	0.062	8	115.7817	0.660	10	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[5])	C[3](C[3]C[3]HH)2(N[5]C[5]2)(H){1|N<2>,1|S<2>,2|C<3>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2N[5])	115.7750	0.037	2	115.9407	0.062	8	115.7817	0.660	10	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[6])	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){1|C<4>,3|C<3>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<3>}	H(C[3]C[3]2N[6])	115.8426	0.211	5	116.1017	0.577	12	116.1182	0.532	13	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[6])	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){1|N<3>,2|C<3>,2|H<1>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2N[6])	114.9550	0.023	2	116.1017	0.577	12	116.1182	0.532	13	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H)	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2N[6])	C[3](C[3]C[3]HH)2(N[6]C[6]2)(H){2|N<3>,4|H<1>}	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2{2|C<4>}	H(C[3]C[3]2N[6])	116.8194	0.395	5	116.1017	0.577	12	116.1182	0.532	13	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2	H(C[3]C[3]2N[6])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(N[6]C[6]2)(H){2|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2{2|C<3>,2|C<4>}	H(C[3]C[3]2N[6])	116.3170	0.000	1	116.3170	0.000	1	116.1182	0.532	13	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:P-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	H(C[3]C[3]2P)	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	H(C[3]C[3]2P)	117.2260	2.021	2	117.2260	4.084	2	117.2260	4.084	2	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:S[6]-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(S[6]N[6]2)(H)	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2S[6])	C[3](C[3]C[3]HH)2(S[6]N[6]2)(H){2|C<3>}	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2{2|N<2>}	H(C[3]C[3]2S[6])	117.7815	0.033	2	117.7815	0.001	2	117.7815	0.001	2	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:Si-3:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SiC[6a]2)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2	H(C[3]C[3]2Si)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(SiC[6a]2)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2{2|C<3>}	H(C[3]C[3]2Si)	114.4680	0.000	1	114.4680	0.000	1	114.4680	0.000	1	115.9814	3.685	416	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C-2:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|O<1>,4|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)(H){1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	112.4580	0.000	1	112.4580	0.000	1	112.4580	0.000	1	114.6876	14.544	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC)(H)	H(C[3]C[3]2C)	116.3280	0.000	1	116.3280	0.000	1	113.6417	50.645	3	114.6876	14.544	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)(H){2|C<3>}	H(C[3]C[3]2C)	112.2985	9.511	2	112.2985	90.465	2	113.6417	50.645	3	114.6876	14.544	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(OC[6a])(H)	H(C[3]C[3]2C)	115.8000	0.000	1	115.8000	0.000	1	115.6580	0.452	3	114.6876	14.544	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(OC)(H){2|C<3>}	H(C[3]C[3]2C)	115.5870	0.935	2	115.5870	0.874	2	115.6580	0.452	3	114.6876	14.544	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(SC[6a])(H)	H(C[3]C[3]2C)	116.0930	0.000	1	116.0930	0.000	1	115.9155	0.063	2	114.6876	14.544	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-2:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a])(H)	H(C[3]C[3]2C)	115.7380	0.000	1	115.7380	0.000	1	115.9155	0.063	2	114.6876	14.544	9	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:2:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C-2:C-2:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)2	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CN)2{1|N<2>,1|N<3>,1|O<1>,3|C<3>}	H(C[3]C[3,5]C[6a]C[3])	113.2010	0.000	1	113.2010	0.000	1	113.2010	0.000	1	115.6626	1.267	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	H(C[3]C[3]2C)	115.6920	0.000	1	115.6920	0.000	1	116.0728	0.107	6	115.6626	1.267	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	H(C[3]C[3]2C)	116.0513	0.376	3	116.0513	0.141	3	116.0728	0.107	6	115.6626	1.267	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:2:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-2:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CN)2{2|C<3>}	H(C[3]C[3]2C)	116.2955	0.081	2	116.2955	0.007	2	116.0728	0.107	6	115.6626	1.267	7	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	B[3]-4:C[3]-4:C-3:H-1:	B[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H)	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H)	H(C[3]B[3]C[3]C)	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H){2|N<3>}	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H){2|N<3>}	H(C[3]B[3]C[3]C)	116.2288	1.239	8	116.2288	1.534	8	116.2288	1.534	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	B[3]-4:C[3]-4:C[6a]-3:H-1:	B[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](B[3]C[6a]C[3]C[5])(C[3]C[6a]B[3]H)(C[6a]C[6a]2)(H)	C[3](B[3]C[6a]C[3]C[5])(C[3]C[6a]B[3]H)(C[6a]C[6a]2)(H)	H(C[3]C[6a]B[3]C[3])	C[3](B[3]C[6a]C[3]C[5])(C[3]C[6a]B[3]H)(C[6a]C[6a]2)(H){2|H<1>,2|N<3>,6|C<3>}	C[3](B[3]C[6a]C[3]C[5])(C[3]C[6a]B[3]H)(C[6a]C[6a]2)(H){2|H<1>,2|N<3>,6|C<3>}	H(C[3]C[6a]B[3]C[3])	113.4974	0.771	8	113.4974	0.594	8	113.4974	0.594	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|O<1>,1|S<4>,4|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|O<1>,1|S<4>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]C)	115.1550	0.000	1	115.1550	0.000	1	115.3204	0.380	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H){1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]C)	115.6330	0.017	2	115.6330	0.000	2	115.3204	0.380	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]C)	114.9823	0.958	3	114.9823	0.918	3	115.3204	0.380	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]C)	115.5975	0.326	2	115.5975	0.106	2	115.3204	0.380	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|O<1>,1|S<4>,2|H<1>,4|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|O<1>,1|S<4>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	114.2350	0.000	1	114.2350	0.000	1	113.1033	0.511	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H){1|N<3>,1|O<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	113.1340	0.817	2	113.1340	0.668	2	113.1033	0.511	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	112.8137	0.790	3	112.8137	0.624	3	113.1033	0.511	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	112.9410	0.269	2	112.9410	0.072	2	113.1033	0.511	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H){2|O<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	111.4550	0.000	1	111.4550	0.000	1	111.4550	0.000	1	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:N-3:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H){2|O<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	113.4370	0.000	1	113.4370	0.000	1	113.4370	0.000	1	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H){1|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){3|H<1>,5|C<3>}	H(C[3]C[3,6]C[3]C)	114.9845	0.110	2	114.9845	0.012	2	114.9845	0.012	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){3|H<1>,5|C<3>}	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H){1|H<1>,5|C<3>}	H(C[3]C[3,6]C[6a]C[3])	113.9300	0.386	2	113.9300	0.149	2	113.9300	0.149	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|O<1>,2|O<2>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H){2|C<3>,2|O<1>,2|O<2>}	H(C[3]C[3,6]C[6a]C[3])	112.8440	0.000	1	112.8440	0.000	1	113.6424	0.323	5	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){4|C<3>,4|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H){2|H<1>,4|C<3>}	H(C[3]C[3,6]C[6a]C[3])	113.3450	0.000	1	113.3450	0.000	1	113.6424	0.323	5	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H){2|C<3>,2|C<4>,2|O<1>}	H(C[3]C[3,6]C[6a]C[3])	113.6830	0.000	1	113.6830	0.000	1	113.6424	0.323	5	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){4|C<3>,4|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H){2|H<1>,4|C<3>}	H(C[3]C[3,6]C[6a]C[3])	114.1080	0.000	1	114.1080	0.000	1	113.6424	0.323	5	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){4|C<3>,4|H<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H){2|H<1>,4|C<3>}	H(C[3]C[3,6]C[6a]C[3])	114.2320	0.000	1	114.2320	0.000	1	113.6424	0.323	5	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H){2|O<1>,4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	H(C[3]C[3,5]C[3]C)	114.8230	0.000	1	114.8230	0.000	1	114.8230	0.000	1	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,5]-4:N-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]N)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(NOO)(H){2|O<1>,4|C<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HN)(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	H(C[3]C[3,5]C[3]N)	116.1550	0.000	1	116.1550	0.000	1	116.1550	0.000	1	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H){2|C<3>,2|O<1>,2|O<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|O<1>,2|O<2>}	H(C[3]C[3,6]C[3]C)	113.3120	0.000	1	113.3120	0.000	1	114.4686	0.571	5	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H){2|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){4|C<3>,4|H<1>}	H(C[3]C[3,6]C[3]C)	114.6500	0.000	1	114.6500	0.000	1	114.4686	0.571	5	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H){2|C<3>,2|C<4>,2|O<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	H(C[3]C[3,6]C[3]C)	115.4230	0.000	1	115.4230	0.000	1	114.4686	0.571	5	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H){2|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){4|C<3>,4|H<1>}	H(C[3]C[3,6]C[3]C)	114.4440	0.000	1	114.4440	0.000	1	114.4686	0.571	5	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H){2|H<1>,4|C<3>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){4|C<3>,4|H<1>}	H(C[3]C[3,6]C[3]C)	114.5140	0.000	1	114.5140	0.000	1	114.4686	0.571	5	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	H(C[3]C[3,6]C[6a]C[3])	110.8167	0.516	4	110.8167	0.266	4	110.8167	0.266	4	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	H(C[3]C[3]2C)	114.2967	0.306	6	114.2967	0.093	6	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	H(C[3]C[3]2C)	113.7965	0.004	2	113.7965	0.000	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	113.2131	4.483	12	113.2131	20.100	12	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	112.6043	0.616	19	112.6043	0.380	19	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	114.3427	0.221	6	114.3427	0.049	6	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	114.7495	0.207	2	114.7495	0.043	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	113.2845	5.103	12	113.2845	26.043	12	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	H(C[3]C[3]2C)	113.4102	1.509	20	113.4102	2.277	20	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	116.5320	0.267	2	116.5320	0.071	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2C)	116.2280	0.431	2	116.2280	0.186	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	H(C[3]C[3]2C)	114.0252	0.165	66	114.0252	0.027	66	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CCH)(H)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	H(C[3]C[3]2C)	114.1175	0.005	2	114.1175	0.000	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	H(C[3]C[3]2C)	115.7563	1.176	12	115.7563	1.382	12	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(COO)(H)	H(C[3]C[3]2C)	116.0725	0.135	2	116.0725	0.018	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	H(C[3]C[3]2C)	113.6010	0.008	2	113.6010	0.000	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	H(C[3]C[3]2C)	116.6250	0.171	2	116.6250	0.029	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	H(C[3]C[3]2C)	114.0640	0.366	2	114.0640	0.134	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	112.4070	0.000	1	112.4070	0.000	1	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	115.2510	0.000	1	115.2510	0.000	1	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	H(C[3]C[3]2C)	114.8270	0.000	1	114.8270	0.000	1	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	H(C[3]C[3]2C)	113.1635	0.161	2	113.1635	0.026	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	H(C[3]C[3]2C)	114.4350	0.000	1	114.4350	0.000	1	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	H(C[3]C[3]2C)	116.9520	0.000	1	116.9520	0.000	1	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	H(C[3]C[3]2C)	115.4800	1.181	2	115.4800	1.394	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	H(C[3]C[3]2C)	115.2790	1.370	2	115.2790	1.878	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	H(C[3]C[3]2C)	115.8575	1.636	2	115.8575	2.675	2	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	H(C[3]C[3]2C)	117.6480	0.000	1	117.6480	0.000	1	114.0264	4.169	185	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	H(C[3]C[3]2C)	116.6125	0.540	2	116.6125	0.291	2	117.2757	0.684	4	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	H(C[3]C[3]2C)	117.9390	0.000	2	117.9390	0.000	2	117.2757	0.684	4	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){2|C<3>,2|O<1>}	H(C[3]C[3]2C)	117.9470	0.000	1	117.9470	0.000	1	116.4905	4.243	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	H(C[3]C[3]2C)	115.0340	0.000	1	115.0340	0.000	1	116.4905	4.243	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H){2|C<4>,4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H){2|C<4>,4|C<3>,4|H<1>}	H(C[3]C[3]2C)	115.4490	0.000	1	115.4490	0.000	1	115.4490	0.000	1	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C-3:Cl-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]C[3]H)2(CClC)(Cl)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)2(CClC)(Cl){4|C<3>}	H(C[3]C[6a]C[3]2)	114.1905	0.759	2	114.1905	0.576	2	114.1905	0.576	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	H(C[3]C[6a]C[3]2)	114.4870	0.395	2	114.4870	0.156	2	114.3413	0.288	4	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]2)	114.1955	0.790	2	114.1955	0.624	2	114.3413	0.288	4	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	H(C[3]C[3]2N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	H(C[3]C[3]2N)	116.0590	0.000	2	116.0590	0.000	2	115.3752	0.758	4	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	H(C[3]C[3]2N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	H(C[3]C[3]2N)	114.6915	0.636	2	114.6915	0.404	2	115.3752	0.758	4	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:C[3]-4:N[3]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H)	H(C[3]C[3]2N[3])	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|S<4>,2|H<1>}	C[3](C[3]C[3]N[3]H)(C[3]N[3]HH)(N[3]C[3]S)(H){1|S<4>,2|H<1>}	H(C[3]C[3]2N[3])	114.9375	3.837	2	114.9375	14.726	2	114.9375	14.726	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2N[5])	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){2|C<3>,2|O<1>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	H(C[3]C[3]2N[5])	113.6660	0.000	1	113.6660	0.000	1	114.4300	1.167	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H)	H(C[3]C[3]2N[5])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(N[5]C[5]2)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	H(C[3]C[3]2N[5])	115.1940	0.000	1	115.1940	0.000	1	114.4300	1.167	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:N[6]-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H)	H(C[3]C[3]2N[6])	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(N[6]C[6]2)(H){2|C<4>,4|C<3>,4|H<1>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H){2|C<4>,4|C<3>}	H(C[3]C[3]2N[6])	113.9540	0.000	1	113.9540	0.000	1	113.9540	0.000	1	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:N[3]-4:C[6a]-3:H-1:	C[3]-4:N[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]PdC)(C[6a]C[6a]2)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]PdC)(C[6a]C[6a]2)(H)	H(C[3]C[6a]C[3]N[3])	C[3](C[3]C[6a]N[3]H)(N[3]C[3]PdC)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	C[3](C[3]C[6a]N[3]H)(N[3]C[3]PdC)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	H(C[3]C[6a]C[3]N[3])	113.9224	0.804	8	113.9224	0.646	8	113.9224	0.646	8	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	C[3]-4:P[3]-4:C-3:H-1:	C[3]-4:P[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	H(C[3]C[3]P[3]C)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	H(C[3]C[3]P[3]C)	113.0995	2.938	2	113.0995	8.632	2	113.0995	8.632	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	Si[3,5]-4:C[3]-4:C-3:H-1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	H(C[3]Si[3,5]C[3]C)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	H(C[3]Si[3,5]C[3]C)	109.9750	0.000	1	109.9750	0.000	1	110.4920	0.535	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:1:	4:	Si[3,5]-4:C[3]-4:C-3:H-1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	H(C[3]Si[3,5]C[3]C)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	H(C[3]Si[3,5]C[3]C)	111.0090	0.000	1	111.0090	0.000	1	110.4920	0.535	2	114.1159	3.828	273	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:2:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:C-2:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|N<3>,2|O<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN){2|C<3>,2|N<3>,2|O<1>}	H(C[3]C[3,6]C[6a]C[3])	112.7020	0.000	1	112.7020	0.000	1	112.7020	0.000	1	113.0870	0.296	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN){2|C<3>}	H(C[3]C[3]2C)	113.4720	0.000	1	113.4720	0.000	1	113.4720	0.000	1	113.0870	0.296	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]C)	112.8375	0.568	2	112.8375	0.322	2	113.8603	3.300	3	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]C)	115.9060	0.000	1	115.9060	0.000	1	113.8603	3.300	3	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]C)	112.5040	0.000	1	112.5040	0.000	1	112.5040	0.000	1	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-3:C-3:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|N<3>,2|O<1>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2{2|C<3>,2|N<3>,2|O<1>}	H(C[3]C[3,6]C[6a]C[3])	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	H(C[3]C[3]2C)	114.5590	0.001	2	114.5590	0.000	2	115.4939	0.726	9	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	H(C[3]C[3]2C)	115.2185	0.059	4	115.2185	0.003	4	115.4939	0.726	9	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	H(C[3]C[3]2C)	116.2260	0.000	1	116.2260	0.000	1	115.4939	0.726	9	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	H(C[3]C[3]2C)	116.6135	0.837	2	116.6135	0.700	2	115.4939	0.726	9	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:C-3:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	H(C[3]C[3]2C)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	H(C[3]C[3]2C)	116.4720	0.000	1	116.4720	0.000	1	116.4720	0.000	1	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:N-3:N-3:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NC[5]C)2	H(C[3]C[3]2C)	115.2200	0.000	1	115.2200	0.000	1	115.2200	0.000	1	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2	H(C[3]C[3]2N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	H(C[3]C[3]2N)	115.5967	0.713	3	115.5967	0.508	3	115.5967	0.508	3	114.9408	2.156	19	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H){1|C<4>,1|O<1>,2|N<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H){1|C<4>,1|O<1>,2|N<3>}	H(C[3]C[3,5]C[3]C)	115.3230	0.000	1	115.3230	0.000	1	115.1967	0.160	4	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H){1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]C)	115.1750	0.675	2	115.1750	0.455	2	115.1967	0.160	4	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H){1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]C)	115.1140	0.000	1	115.1140	0.000	1	115.1967	0.160	4	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H){1|N<3>,1|O<1>,3|C<3>}	H(C[3]C[3,5]C[6a]C[3])	114.4630	0.000	1	114.4630	0.000	1	114.3295	0.036	2	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	114.1960	0.000	1	114.1960	0.000	1	114.3295	0.036	2	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3,6]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H)	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H){2|C<4>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H){2|C<4>,4|H<1>}	H(C[3]C[3,6]C[3]C)	112.7240	0.000	1	112.7240	0.000	1	112.7240	0.000	1	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,6]-4:C-4:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H)	H(C[3]C[3,6]C[6a]C[3])	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|O<1>,2|O<2>}	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H){2|C<3>,2|O<1>,2|O<2>}	H(C[3]C[3,6]C[6a]C[3])	112.0780	0.000	1	112.0780	0.000	1	112.0780	0.000	1	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H)	H(C[3]B[5]C[3]2)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H){2|C<3>,2|O<2>}	H(C[3]B[5]C[3]2)	114.8030	0.000	1	114.8030	0.000	1	114.8030	0.000	1	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	114.8851	0.469	9	114.8851	0.220	9	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(C[3]C[3]2C)	114.5470	0.000	1	114.5470	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	114.9560	0.000	1	114.9560	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	H(C[3]C[3]2C)	113.0730	0.427	2	113.0730	0.182	2	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(C[3]C[3]2C)	112.9385	0.364	2	112.9385	0.133	2	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	114.5655	0.168	2	114.5655	0.028	2	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	H(C[3]C[3]2C)	115.3250	0.000	1	115.3250	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	H(C[3]C[3]2C)	114.1073	0.367	3	114.1073	0.135	3	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	H(C[3]C[3]2C)	114.3320	0.000	1	114.3320	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2C)	115.9410	0.468	2	115.9410	0.219	2	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	115.5690	0.000	2	115.5690	0.000	2	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	113.3770	0.000	1	113.3770	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	116.1690	0.322	3	116.1690	0.104	3	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	116.7345	0.022	2	116.7345	0.000	2	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	H(C[3]C[3]2C)	115.9170	0.000	1	115.9170	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	H(C[3]C[3]2C)	115.3040	0.000	1	115.3040	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2C)	116.4495	1.179	2	116.4495	1.389	2	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	H(C[3]C[3]2C)	116.7460	0.000	1	116.7460	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	116.9840	0.000	1	116.9840	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	H(C[3]C[3]2C)	116.2110	0.000	1	116.2110	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	H(C[3]C[3]2C)	115.5430	0.000	1	115.5430	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2C)	115.6850	0.000	1	115.6850	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	H(C[3]C[3]2C)	114.4530	0.000	1	114.4530	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	H(C[3]C[3]2C)	114.5000	0.000	1	114.5000	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	H(C[3]C[3]2C)	114.6390	0.000	1	114.6390	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	H(C[3]C[3]2C)	116.9540	0.454	4	116.9540	0.206	4	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	H(C[3]C[3]2C)	116.8030	0.564	2	116.8030	0.318	2	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	H(C[3]C[3]2C)	115.8723	1.395	4	115.8723	1.945	4	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CHO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	H(C[3]C[3]2C)	116.0760	0.129	2	116.0760	0.017	2	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(COO)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	H(C[3]C[3]2C)	116.6380	0.190	2	116.6380	0.036	2	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H){2|C<3>}	H(C[3]C[3]2C)	116.2480	0.000	1	116.2480	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	H(C[3]C[3]2C)	116.3897	0.378	3	116.3897	0.143	3	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H){2|C<3>}	H(C[3]C[3]2C)	117.3260	0.000	1	117.3260	0.000	1	115.5070	1.454	63	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	H(C[3]C[3]2C)	114.3642	0.526	4	114.3642	0.276	4	114.3642	0.276	4	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	114.4630	0.000	1	114.4630	0.000	1	114.5205	0.007	2	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	114.5780	0.000	1	114.5780	0.000	1	114.5205	0.007	2	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H){2|C<3>}	H(C[3]C[3]2C)	117.7000	0.000	1	117.7000	0.000	1	117.7000	0.000	1	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H)	C[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	C[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H){2|H<1>,3|C<4>}	H(C[3]C[3]2C)	114.0315	0.380	2	114.0315	0.144	2	114.0315	0.144	2	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H)	H(C[3]C[6a]C[3]2)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	H(C[3]C[6a]C[3]2)	114.4880	0.395	2	114.4880	0.156	2	114.4880	0.156	2	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	H(C[3]C[3]2N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	H(C[3]C[3]2N)	115.7750	0.000	1	115.7750	0.000	1	115.7750	0.000	1	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]2N[5])	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H){1|C<3>,1|C<4>}	H(C[3]C[3]2N[5])	116.6780	0.000	1	116.6780	0.000	1	116.6780	0.000	1	115.2903	1.557	85	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	H(C[3]C[3]2C)	115.2970	0.000	1	115.2970	0.000	1	116.0533	0.433	3	116.0533	0.433	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(CC)	H(C[3]C[3]2C)	116.3710	0.000	1	116.3710	0.000	1	116.0533	0.433	3	116.0533	0.433	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]CH)(CN)	H(C[3]C[3]2C)	116.4920	0.000	1	116.4920	0.000	1	116.0533	0.433	3	116.0533	0.433	3	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:3:	4:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:C[3,5]-4:C-4:N-3:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CN)(C[6a]C[6a]2)(H)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO)	H(C[3]C[3,5]C[6a]C[3])	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CN)(C[6a]C[6a]2)(H){2|H<1>,2|O<1>,4|C<3>}	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CH3)(NOO){2|O<1>,4|C<3>}	H(C[3]C[3,5]C[6a]C[3])	113.5360	0.000	1	113.5360	0.000	1	113.5360	0.000	1	115.0173	2.216	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH)	H(C[3]C[3]2C)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H){4|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH){4|C<3>}	H(C[3]C[3]2C)	114.0030	0.000	1	114.0030	0.000	1	114.9370	1.745	2	115.0173	2.216	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO){2|C<3>}	H(C[3]C[3]2C)	115.8710	0.000	1	115.8710	0.000	1	114.9370	1.745	2	115.0173	2.216	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:N-3:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	H(C[3]C[3]2C)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC3)(NCC)	H(C[3]C[3]2C)	116.6590	0.000	1	116.6590	0.000	1	116.6590	0.000	1	115.0173	2.216	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	115.0510	2.874	29	115.0510	8.257	29	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(C[3]C[3]2C)	114.4910	0.000	1	114.4910	0.000	1	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	114.9210	0.000	1	114.9210	0.000	1	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	112.5912	0.598	20	112.5912	0.358	20	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	114.0151	0.649	8	114.0151	0.421	8	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	114.7035	0.252	2	114.7035	0.064	2	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(C[3]C[3]2C)	112.9370	0.383	2	112.9370	0.147	2	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	114.3622	2.829	37	114.3622	8.002	37	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	H(C[3]C[3]2C)	114.9980	0.000	1	114.9980	0.000	1	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(CH3)	H(C[3]C[3]2C)	114.7150	0.000	1	114.7150	0.000	1	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)2(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)2(COO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	112.7425	1.461	4	112.7425	2.134	4	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C)	114.4285	0.501	4	114.4285	0.251	4	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2{2|C<3>}	H(C[3]C[3]2C)	115.7525	0.329	4	115.7525	0.108	4	114.1923	5.613	114	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Si-4:C-4:	C[3]-4:	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	H(C[3]C[3]2C)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	H(C[3]C[3]2C)	112.4440	0.000	1	112.4440	0.000	1	113.8585	4.002	2	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:Si-4:C-4:	C[3]-4:	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	H(C[3]C[3]2C)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	C[3](C[3]C[3]CH)2(SiSi2O)(CC3)	H(C[3]C[3]2C)	115.2730	0.000	1	115.2730	0.000	1	113.8585	4.002	2	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:3:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	H(C[3]C[3]2N)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CCHH)(CCHO)	H(C[3]C[3]2N)	115.0910	0.000	1	115.0910	0.000	1	115.0910	0.000	1	114.1943	5.511	117	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H)	C[3](C[5]C[5]N[5])(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H){1|C<3>,1|N<2>}	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>}	H(C[3]C[3]2C)	115.2750	0.000	1	115.2750	0.000	1	115.2750	0.000	1	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,3|C<3>}	H(C[3]C[3]2C)	114.6100	0.000	1	114.6100	0.000	1	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	114.3840	0.000	1	114.3840	0.000	1	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.0493	0.091	3	115.0493	0.008	3	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.4580	0.000	1	115.4580	0.000	1	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	114.7920	0.000	1	114.7920	0.000	1	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	114.4460	0.000	1	114.4460	0.000	1	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]FH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.7870	1.047	2	115.7870	1.095	2	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	113.3535	0.381	2	113.3535	0.145	2	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.2530	0.000	1	115.2530	0.000	1	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	113.7530	0.524	3	113.7530	0.275	3	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.1158	0.890	4	115.1158	0.792	4	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[3]C[3]2C)	116.5100	0.000	1	116.5100	0.000	1	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.2590	0.000	1	115.2590	0.000	1	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HO)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	116.3020	0.000	1	116.3020	0.000	1	114.8767	0.928	23	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:P-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	H(C[3]C[3]2P)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2P)	115.3360	0.011	2	115.3360	0.000	2	115.4750	0.058	3	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:P-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H)	H(C[3]C[3]2P)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HP)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2P)	115.7530	0.000	1	115.7530	0.000	1	115.4750	0.058	3	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HS)(H)	H(C[3]C[3]2S)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2S)	113.5140	0.000	1	113.5140	0.000	1	116.1873	6.136	3	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H)	H(C[3]C[3]2S)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HS)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2S)	117.5240	1.246	2	117.5240	1.552	2	116.1873	6.136	3	115.0809	1.308	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:2:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[5a]-3:C[3]-4:C[3]-4:O-2:	C[3]-4:	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H)	C[3](C[5a]C[5a]S[5a])(C[3]C[6a]C[3]O)(C[3]C[3]CH)(OC)	H(C[3]C[3]2C)	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H){1|S<2>,3|C<3>}	C[3](C[5a]C[5a]S[5a])(C[3]C[6a]C[3]O)(C[3]C[3]CH)(OC){1|H<1>,4|C<3>}	H(C[3]C[3]2C)	113.9870	0.000	1	113.9870	0.000	1	113.9870	0.000	1	113.9295	0.007	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:2:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:O-2:	C[3]-4:	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]NO)(OSi)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]NO)(OSi){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	113.8720	0.000	1	113.8720	0.000	1	113.8720	0.000	1	113.9295	0.007	2	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.3930	0.000	1	115.3930	0.000	1	115.2452	0.483	5	115.1374	0.595	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	H(C[3]C[3]2C)	116.3330	0.000	1	116.3330	0.000	1	115.2452	0.483	5	115.1374	0.595	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	114.4560	0.000	1	114.4560	0.000	1	115.2452	0.483	5	115.1374	0.595	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	115.0220	0.072	2	115.0220	0.005	2	115.2452	0.483	5	115.1374	0.595	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:N-3:	C[3]-4:	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	114.5070	0.000	1	114.5070	0.000	1	114.3745	0.035	2	115.1374	0.595	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6a]-3:C[3]-4:C[3]-4:N-3:	C[3]-4:	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H){2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(NHS){2|C<3>,2|H<1>}	H(C[3]C[3]2C)	114.2420	0.000	1	114.2420	0.000	1	114.3745	0.035	2	115.1374	0.595	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:3:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-3:C[3]-4:C[3]-4:C[3]-3:	C[3]-4:	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H)	H(C[3]C[3]3)	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<3>,1|H<1>,3|C<4>}	C[3](C[3]C[6a]C[3])(C[3]C[3]2H)(C[3]C[3]3)(C[3]C[3]H){2|C<4>,3|C<3>,8|H<1>}	H(C[3]C[3]3)	116.1240	0.000	1	116.1240	0.000	1	116.1240	0.000	1	115.1374	0.595	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	3:4:4:4:	4:	C[3]-4:C[3]-4:P-4:H-1:	C[5]-3:C[3]-4:C[3]-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H)	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3)	H(C[3]C[3]2P)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H){1|N<3>,1|O<2>}	C[3](C[5]N[5]O[5])(C[3]C[3]HH)(C[3]C[3]HP)(CH3){1|Pd<4>,2|C<4>}	H(C[3]C[3]2P)	113.8720	0.000	1	113.8720	0.000	1	113.8720	0.000	1	113.8720	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:3:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]CH)	H(C[3]C[3]2C)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H){6|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)2(C[3]C[3]CH){4|H<1>,6|C<3>}	H(C[3]C[3]2C)	113.0230	0.000	1	113.0230	0.000	1	113.0230	0.000	1	115.7685	8.741	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:3:4:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,1|H<1>,7|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH){1|C<4>,5|C<3>,5|H<1>}	H(C[3]C[3]2C[6])	114.4680	0.000	1	116.6837	8.086	3	116.6837	8.086	3	115.7685	8.741	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:3:4:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[6a]-3:C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH)	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,2|H<1>,6|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)2(C[3]C[3]HH){1|C<4>,5|C<3>,5|H<1>}	H(C[3]C[3]2C[6])	117.7915	2.968	2	116.6837	8.086	3	116.6837	8.086	3	115.7685	8.741	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3,5]C[3]2)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,3|C<4>}	H(C[3]C[3,5]C[3]2)	113.4605	0.699	2	113.4605	0.489	2	113.8427	0.683	3	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3,5]C[3]2)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|H<1>,3|C<4>}	H(C[3]C[3,5]C[3]2)	114.6070	0.000	1	114.6070	0.000	1	113.8427	0.683	3	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H)	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H){2|C<3>,3|C<4>}	C[3](C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,3|C<4>}	H(C[3]C[3]2C)	114.7275	0.357	2	114.7275	0.128	2	114.6464	0.474	14	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H)	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(CCHH)(H){6|C<3>}	C[3](C[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,6|C<3>}	H(C[3]C[3]2C)	113.0170	0.000	1	113.0170	0.000	1	114.6464	0.474	14	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H){4|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	H(C[3]C[3]2C)	114.0920	0.000	1	114.0920	0.000	1	114.6464	0.474	14	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H){2|C<3>,2|O<2>}	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>,2|O<2>}	H(C[3]C[3]2C)	114.3350	0.000	1	114.3350	0.000	1	114.6464	0.474	14	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H){1|C<4>,2|C<3>,2|S<2>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|C<3>,2|H<1>,2|S<2>}	H(C[3]C[3]2C)	113.4850	0.000	1	113.4850	0.000	1	114.6464	0.474	14	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)2(CHHO)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<4>,4|C<3>}	H(C[3]C[3]2C)	115.0827	0.140	3	115.0832	0.012	8	114.6464	0.474	14	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(CHHO)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)2(CHHO)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|H<1>,4|C<3>}	H(C[3]C[3]2C)	115.0836	0.107	5	115.0832	0.012	8	114.6464	0.474	14	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H)	H(C[3]C[3]3)	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H){1|H<1>,7|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]2H)(H){2|C<4>,3|H<1>,4|C<3>}	H(C[3]C[3]3)	114.9303	0.780	7	114.9303	0.608	7	114.9303	0.608	7	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H){2|C<3>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]CH)(H){1|C<4>,2|C<3>,2|H<1>,2|S<2>}	H(C[3]C[3]2C[6])	110.7720	0.000	1	110.7720	0.000	1	112.7013	4.837	3	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H){2|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<4>,2|H<1>,3|C<3>}	H(C[3]C[3]2C[6])	112.2360	0.000	1	112.2360	0.000	1	112.7013	4.837	3	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H)	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H){1|C<4>,1|N<3>,4|C<3>}	C[3](C[3]C[3]C[6]H)(C[6a]C[6a]2)(C[3]C[3]HH)(H){2|C<3>,2|N<3>,3|H<1>}	H(C[3]C[3]2C[6])	115.0960	0.000	1	115.0960	0.000	1	112.7013	4.837	3	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H)	H(C[3]C[3]2Si)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H){2|C<3>}	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CC)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2Si)	111.0940	0.000	1	111.0940	0.000	1	111.9845	1.586	2	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H)	H(C[3]C[3]2Si)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H){2|C<3>}	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]CH)(H){2|C<3>,2|H<1>}	H(C[3]C[3]2Si)	112.8750	0.000	1	112.8750	0.000	1	111.9845	1.586	2	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:1:	4:	C[3]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H)	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H)	H(C[3]C[3]2C[5])	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[6a]C[6a]2)(C[3]C[3]FH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	H(C[3]C[3]2C[5])	114.4690	0.000	1	114.4690	0.000	1	114.4690	0.000	1	114.2544	1.582	30	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:2:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:O-2:	C[3]-4:	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H)	C[3](C[3]C[5a]C[3]O)(C[6a]C[6a]2)(C[3]C[3]CH)(OC)	H(C[3]C[3]2C)	C[3](C[3]C[5a]C[3]O)(C[3]C[6a]C[3]O)(CH3)(H){1|S<2>,3|C<3>}	C[3](C[3]C[5a]C[3]O)(C[6a]C[6a]2)(C[3]C[3]CH)(OC){1|S<2>,2|H<1>,3|C<3>}	H(C[3]C[3]2C)	114.0010	0.000	1	114.0010	0.000	1	114.0010	0.000	1	114.0010	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:3:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CH3)(H){4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	H(C[3]C[3]2C)	111.3450	0.000	1	111.3450	0.000	1	111.3450	0.000	1	111.3450	0.000	1	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	B[3]-4:C[3]-4:P-4:H-1:	B[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](B[3]C[6a]2C[3])(C[3]B[3]HH)(PC[6a]2H)(H)	C[3](B[3]C[6a]2C[3])(C[3]B[3]HP)(H)2	H(C[3]B[3]C[3]P)	C[3](B[3]C[6a]2C[3])(C[3]B[3]HH)(PC[6a]2H)(H){4|C<3>}	C[3](B[3]C[6a]2C[3])(C[3]B[3]HP)(H)2{4|C<3>}	H(C[3]B[3]C[3]P)	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	B[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]B[5,5]C[3]2)	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,3|C<4>}	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2{1|N<4>,2|O<2>}	H(C[3]B[5,5]C[3]2)	114.9048	1.179	4	114.9048	1.390	4	114.9048	1.390	4	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,4]-4:C[3]-4:C-4:H-1:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)2	H(C[3]C[3,4]C[3]C)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	H(C[3]C[3,4]C[3]C)	113.3410	0.000	1	113.3410	0.000	1	113.3410	0.000	1	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]CO)(H){4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	H(C[3]C[3,5]C[3]C)	112.3600	0.000	1	112.3600	0.000	1	113.3845	2.099	2	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]HH)(CC[6a]HO)(H){4|C<3>}	C[3](C[3,5]C[5,6a]2C[3])(C[3]C[3,5]CH)(H)2{4|C<3>}	H(C[3]C[3,5]C[3]C)	114.4090	0.000	1	114.4090	0.000	1	113.3845	2.099	2	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2	H(C[3]C[3,5]C[3]2)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]HH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2{2|C<3>,3|C<4>}	H(C[3]C[3,5]C[3]2)	114.5660	0.000	1	114.5660	0.000	1	114.5660	0.000	1	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)(CCCO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[3]C[3,6]C[3]C)	112.6750	0.000	1	112.6750	0.000	1	114.9870	1.989	5	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|O<1>,1|O<2>}	H(C[3]C[3,6]C[3]C)	114.6590	0.000	1	114.6590	0.000	1	114.9870	1.989	5	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]HH)(CHOP)(H){1|C<3>,1|O<1>,1|O<2>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|O<1>,1|O<2>}	H(C[3]C[3,6]C[3]C)	115.5230	0.000	1	115.5230	0.000	1	114.9870	1.989	5	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|C<3>,1|C<4>,2|H<1>}	H(C[3]C[3,6]C[3]C)	116.0220	0.000	1	116.0390	0.001	2	114.9870	1.989	5	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C-4:H-1:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2	H(C[3]C[3,6]C[3]C)	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]HH)(CHHO)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)(H)2{1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,6]C[3]C)	116.0560	0.000	1	116.0390	0.001	2	114.9870	1.989	5	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H)	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3,6]C[3]2)	C[3](C[3,6]C[3,6]C[3]C[6])(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2{3|C<4>}	H(C[3]C[3,6]C[3]2)	113.6960	0.013	2	113.6960	0.000	2	113.6960	0.000	2	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Br-1:Br-1:	C[3]-4:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)2	H(C[3]C[3]2C)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)2	H(C[3]C[3]2C)	113.5635	0.033	2	113.5635	0.001	2	113.5635	0.001	2	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Br)(H)	H(C[3]C[3]2C)	114.1670	0.000	1	114.1670	0.000	1	115.4735	3.414	2	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Br-1:H-1:	C[3]-4:	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Br)(H)	H(C[3]C[3]2C)	116.7800	0.000	1	116.7800	0.000	1	115.4735	3.414	2	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	H(C[3]C[3]2C)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	H(C[3]C[3]2C)	113.4590	0.107	2	113.4590	0.012	2	114.0542	0.267	10	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	H(C[3]C[3]2C)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)2	H(C[3]C[3]2C)	114.0538	0.576	4	114.0538	0.332	4	114.0542	0.267	10	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:Cl-1:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(Cl)2	H(C[3]C[3]2C)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(Cl)2	H(C[3]C[3]2C)	114.3522	0.331	4	114.3522	0.109	4	114.0542	0.267	10	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(Cl)(H)	H(C[3]C[3]2C)	114.3920	0.000	1	114.3920	0.000	1	114.6095	0.095	2	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:Cl-1:H-1:	C[3]-4:	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(Cl)(H)	H(C[3]C[3]2C)	114.8270	0.000	1	114.8270	0.000	1	114.6095	0.095	2	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(F)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(F)2	H(C[3]C[3]2C)	113.3990	0.006	2	113.3990	0.000	2	113.8882	0.350	4	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:F-1:F-1:	C[3]-4:	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H)	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2	H(C[3]C[3]2C)	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]N[6]C)(C[3]C[3]CH)(F)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C)	114.3775	0.305	2	114.3775	0.093	2	113.8882	0.350	4	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CC[6]HO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	H(C[3]C[3]2C)	114.4390	0.000	1	114.4390	0.000	1	115.3390	1.190	3	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]FH)(CHHO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(F)(H){2|C<3>}	H(C[3]C[3]2C)	115.7890	1.079	2	115.7890	1.164	2	115.3390	1.190	3	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H){1|N<4>,2|O<2>}	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2{1|N<4>,2|O<2>}	H(C[3]C[3]2C)	115.6700	0.172	4	115.6700	0.030	4	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C)	115.7775	0.479	2	115.7775	0.229	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]BrH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	116.7520	0.000	1	116.7520	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	114.4130	0.004	2	114.4130	0.000	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	113.1705	0.667	2	113.1705	0.445	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CF)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	115.0930	0.000	1	115.0930	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	116.4920	0.000	1	116.4920	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	113.4403	0.213	3	113.4403	0.045	3	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	114.9270	0.717	5	114.9270	0.514	5	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	114.8071	0.741	11	114.8071	0.550	11	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	114.1193	0.234	3	114.1193	0.055	3	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	114.9110	0.000	1	114.9110	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	115.1640	0.000	1	115.1640	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	113.5470	0.000	1	113.5470	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	114.8320	0.000	1	114.8320	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	115.1457	0.570	4	115.1457	0.325	4	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	115.5350	0.000	1	115.5350	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2C)	114.3400	0.000	1	114.3400	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	H(C[3]C[3]2C)	115.9370	0.000	1	115.9370	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	H(C[3]C[3]2C)	114.7035	0.561	4	114.7035	0.314	4	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	H(C[3]C[3]2C)	115.5160	0.000	1	115.5160	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	H(C[3]C[3]2C)	122.6070	0.000	2	122.6070	0.000	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H){1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|O<2>,2|C<4>}	H(C[3]C[3]2C)	113.8617	0.200	3	113.8617	0.040	3	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H){1|C<3>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2{1|C<3>,1|H<1>,1|O<2>}	H(C[3]C[3]2C)	113.8855	0.555	4	113.8855	0.308	4	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(H){1|C<3>,1|N<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|N<2>}	H(C[3]C[3]2C)	115.2870	0.000	1	115.2870	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]ClH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	114.8530	0.000	1	114.8530	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	H(C[3]C[3]2C)	114.0480	0.000	1	114.0480	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2C)	114.7300	0.000	1	114.7300	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2C)	116.4940	0.000	1	116.4940	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CAmOO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CAmOO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.2015	0.410	6	116.2015	0.168	6	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.4811	0.349	8	115.4811	0.122	8	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.5438	0.392	15	115.5438	0.153	15	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.2860	0.918	4	115.2860	0.843	4	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	113.8452	1.737	4	113.8452	3.018	4	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[3]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	114.0440	0.508	4	114.0440	0.258	4	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[3]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	114.6623	1.061	3	114.6623	1.127	3	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[3]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.2742	1.398	16	115.2742	1.955	16	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6]CP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6]CP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.1210	1.816	2	116.1210	3.297	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6]HH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.2940	0.017	2	115.2940	0.000	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.2520	0.321	2	115.2520	0.103	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6a]CC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	113.4130	0.305	4	113.4130	0.093	4	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6a]CH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	113.3701	6.540	14	113.3701	42.772	14	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6a]CP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6a]CP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	113.9370	0.130	2	113.9370	0.017	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CC[6a]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.5250	0.023	2	115.5250	0.001	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	113.3340	0.192	2	113.3340	0.037	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.6446	0.463	14	115.6446	0.215	14	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.1312	0.405	25	116.1312	0.164	25	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CHHP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CHHP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.4562	0.528	4	115.4562	0.279	4	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CNPP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CNPP)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	113.1615	0.052	2	113.1615	0.003	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CN[6]HH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	116.1190	0.698	24	116.1190	0.487	24	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(CN[6]RuC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(CN[6]RuC)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C)	115.4675	0.040	2	115.4675	0.002	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H){1|C<3>,1|C<4>}	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2{1|C<3>,1|C<4>}	H(C[3]C[3]2C)	115.3220	0.000	1	115.3220	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	115.3965	1.309	2	115.3965	1.713	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHHN)(H){2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	114.9990	0.093	2	114.9990	0.009	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC3)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	113.3260	0.404	2	113.3260	0.164	2	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	115.2810	0.000	1	115.2810	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	113.7460	0.512	3	113.7460	0.262	3	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	117.0110	1.071	4	117.0110	1.148	4	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCHO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	116.4770	0.000	1	116.4770	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CF3)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2{2|C<3>}	H(C[3]C[3]2C)	115.2200	0.000	1	115.2200	0.000	1	115.2147	4.049	243	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	H(C[3]C[3]2C)	113.8730	0.000	1	113.8730	0.000	1	113.4440	0.938	3	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	C[3](C[3]C[3]CH)2(H)(I)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	C[3](C[3]C[3]CH)2(H)(I)	H(C[3]C[3]2C)	112.3350	0.000	1	112.3350	0.000	1	113.4440	0.938	3	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	H(C[3]C[3]2C)	114.1240	0.000	1	114.1240	0.000	1	113.4440	0.938	3	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2	H(C[3]C[3]3)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2{1|H<1>,2|C<4>}	H(C[3]C[3]3)	113.3430	0.570	2	113.3430	0.325	2	113.7873	0.688	12	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	H(C[3]C[3]3)	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<3>,1|H<1>,3|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>}	H(C[3]C[3]3)	113.6525	0.168	2	113.8762	0.752	10	113.7873	0.688	12	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	H(C[3]C[3]3)	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<4>,3|C<3>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	H(C[3]C[3]3)	114.0180	0.287	2	113.8762	0.752	10	113.7873	0.688	12	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	H(C[3]C[3]3)	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){3|C<4>,4|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	H(C[3]C[3]3)	113.9035	1.141	6	113.8762	0.752	10	113.7873	0.688	12	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[3]C[3]HH)2(C[5]C[5]2H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2C[5])	115.2515	0.009	2	115.2515	0.000	2	115.2515	0.000	2	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(C[6]C[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[6])	C[3](C[3]C[3]HH)2(C[6]C[6]2H)(H){1|C<3>,1|C<4>,4|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C[6])	115.7320	0.000	1	115.7320	0.000	1	115.2509	4.740	8	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(C[6]C[6]2O)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[6])	C[3](C[3]C[3]HH)2(C[6]C[6]2O)(H){1|C<4>,1|N<3>,4|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	H(C[3]C[3]2C[6])	114.2775	0.012	2	114.2775	0.000	2	115.2509	4.740	8	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,1|H<1>,7|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	H(C[3]C[3]2C[6])	114.7480	0.000	1	116.8060	7.245	3	115.2509	4.740	8	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(C[6]C[6]2H)(H){1|C<4>,2|H<1>,6|C<3>}	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2{1|C<4>,1|H<1>,5|C<3>}	H(C[3]C[3]2C[6])	117.8350	2.852	2	116.8060	7.245	3	115.2509	4.740	8	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]C[6]2C)(H){2|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{2|C<4>,3|C<3>}	H(C[3]C[3]2C[6])	112.2040	0.000	1	112.2040	0.000	1	115.2509	4.740	8	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(C[6]N[6]2H)(H){1|C<4>,1|N<3>,4|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2{1|H<1>,2|C<3>,2|N<3>}	H(C[3]C[3]2C[6])	115.0980	0.000	1	115.0980	0.000	1	115.2509	4.740	8	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	117.0320	0.000	1	117.0320	0.000	1	116.4933	1.049	43	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(NH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2N)	116.4805	1.033	42	116.4805	1.067	42	116.4933	1.049	43	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2	H(C[3]C[3]2P)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(PPdCC)(H){1|N<3>,1|O<2>}	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2{1|N<3>,1|O<2>}	H(C[3]C[3]2P)	113.8600	0.000	1	113.8600	0.000	1	115.1318	0.423	6	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(PC[6a]CS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	H(C[3]C[3]2P)	C[3](C[3]C[3]HH)2(PC[6a]CS)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	H(C[3]C[3]2P)	115.2545	0.015	2	115.2545	0.000	2	115.1318	0.423	6	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	H(C[3]C[3]2P)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6]2O)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	H(C[3]C[3]2P)	115.3345	0.006	2	115.3345	0.000	2	115.1318	0.423	6	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	H(C[3]C[3]2P)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PC[6a]2B)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2{2|C<3>}	H(C[3]C[3]2P)	115.7530	0.000	1	115.7530	0.000	1	115.1318	0.423	6	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	H(C[3]C[3]2S)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	H(C[3]C[3]2S)	115.8010	0.000	1	115.8010	0.000	1	116.5742	1.175	5	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2S)	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2S)	116.0070	0.028	2	116.0070	0.001	2	116.5742	1.175	5	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2	H(C[3]C[3]2S)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2{2|C<3>}	H(C[3]C[3]2S)	117.5280	1.280	2	117.5280	1.638	2	116.5742	1.175	5	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:C[5]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:F-1:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H)	H(C[3]C[3]2C[5])	C[3](C[3]C[6a]C[3]H)(C[5]C[5]O[5]H)(C[3]C[3]FH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[5]H)(F)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3]2C[5])	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[3]-4:Si[3]-4:Si-4:H-1:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	H(C[3]Si[3]C[3]Si)	C[3](C[3]Si[3]HH)(Si[3]C[3]CC)(SiC[3]3)(H)	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	H(C[3]Si[3]C[3]Si)	107.3480	0.000	1	107.3480	0.000	1	107.3480	0.000	1	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[4])	C[3](C[4]C[4,5]C[4]H)(C[3]C[3]HH)2(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2C[4])	115.2580	0.000	1	115.2580	0.000	1	115.2580	0.000	1	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5,5]N[5,5]C[5]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[5,5]C[3]2)	C[3](C[5,5]N[5,5]C[5]2)(C[3]C[3]HH)2(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|N<3>}	H(C[3]C[5,5]C[3]2)	113.9890	0.000	1	113.9890	0.000	1	113.9890	0.000	1	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[5])	116.6800	0.399	2	116.6800	0.159	2	118.3057	56.550	27	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5,6]C[3]O[5])(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5,6]C[3]O[5])(C[3]C[3]HH)2(H){1|C<3>,1|H<1>,5|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|O<2>,2|C<4>}	H(C[3]C[3]2C[5])	120.6182	10.609	12	120.6182	112.557	12	118.3057	56.550	27	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5,6]C[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5,6]C[5]H)(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,3|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C[5])	115.8150	0.047	2	115.8150	0.002	2	118.3057	56.550	27	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]HH)2(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[5])	116.0200	0.034	2	116.0200	0.001	2	118.3057	56.550	27	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(H){1|H<1>,3|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|H<1>,2|C<3>}	H(C[3]C[3]2C[5])	115.0565	0.016	2	115.0565	0.000	2	118.3057	56.550	27	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5,6a]N[5,6]C)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5,6a]N[5,6]C)(C[3]C[3]HH)2(H){4|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|N<3>,2|C<3>}	H(C[3]C[3]2C[5])	114.5345	0.060	2	114.5345	0.004	2	118.3057	56.550	27	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5]N[5]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5]N[5]H)(C[3]C[3]HH)2(H){1|S<4>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[3]2C[5])	116.1700	0.044	2	116.1700	0.002	2	118.3057	56.550	27	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[5])	113.6150	0.000	1	119.4280	38.611	3	118.3057	56.550	27	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[5])	122.3345	5.151	2	119.4280	38.611	3	118.3057	56.550	27	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6,6]N[5,6,6]C[3x6]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6,6]C[3]2)	C[3](C[6,6]N[5,6,6]C[3x6]H)(C[3]C[3]HH)2(H){1|O<2>,2|C<3>,2|C<4>}	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[6,6]C[3]2)	115.8700	0.006	2	115.8700	0.000	2	115.1402	0.710	4	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[6,6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6,6]O[6,6]C[6]2)(C[3]C[3]HH)2(H)	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[6,6]C[3]2)	C[3](C[6,6]O[6,6]C[6]2)(C[3]C[3]HH)2(H){1|C<4>,2|C<3>,3|H<1>}	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|O<2>}	H(C[3]C[6,6]C[3]2)	114.4105	0.008	2	114.4105	0.000	2	115.1402	0.710	4	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6]C[5,6]N[6]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[6])	C[3](C[6]C[5,6]N[6]H)(C[3]C[3]HH)2(H){1|C<3>,2|C<4>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,1|H<1>,1|N<3>}	H(C[3]C[3]2C[6])	115.5060	0.000	1	115.5060	0.000	1	115.2909	0.264	7	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6]C[6,6]C[6]H)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[6])	C[3](C[6]C[6,6]C[6]H)(C[3]C[3]HH)2(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2C[6])	115.2933	0.709	4	115.2933	0.503	4	115.2909	0.264	7	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:1:1:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](C[6]C[6]O[6]O)(C[3]C[3]HH)2(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2C[6])	C[3](C[6]C[6]O[6]O)(C[3]C[3]HH)2(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2{1|C<4>,2|O<2>}	H(C[3]C[3]2C[6])	115.1785	0.030	2	115.1785	0.001	2	115.2909	0.264	7	115.4079	7.571	403	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HO)(CCHO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(OC)(H){2|C<3>}	H(C[3]C[3]2C)	116.2610	0.000	1	116.2610	0.000	1	116.2610	0.000	1	116.3477	0.220	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:2:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:O-2:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(OC)(H)	H(C[3]C[3]2S)	115.8100	0.000	1	115.8100	0.000	1	115.8100	0.000	1	116.3477	0.220	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:2:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-2:H-1:	C[3]-4:	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H)	H(C[3]C[3]2C[5])	C[3](C[5]C[5,5]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CC)(H){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[5])	116.6600	0.412	2	116.6600	0.169	2	116.6600	0.169	2	116.3477	0.220	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CHHN)(H){1|C<4>,1|O<1>,2|N<3>}	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H){1|C<4>,1|O<1>,2|N<3>}	H(C[3]C[3,5]C[3]C)	114.5930	0.000	1	114.5930	0.000	1	113.5397	1.975	4	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CF3)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]C)	112.9240	0.000	1	112.9240	0.000	1	113.5397	1.975	4	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CH3)(H){1|N<3>,1|O<1>,2|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]C)	113.3210	2.083	2	113.3210	4.339	2	113.5397	1.975	4	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CF3)(H){1|N<3>,1|O<1>,3|C<3>}	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[3]C[3,5]C[3]C)	113.5210	0.000	1	113.5210	0.000	1	113.5743	0.010	3	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CH3)(H){1|N<3>,1|O<1>,4|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[3]C[3,5]C[3]C)	113.6010	0.126	2	113.6010	0.016	2	113.5743	0.010	3	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H)	H(C[3]C[3,5]C[3]2)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)2(H){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(C[6a]C[6a]2)(H){2|H<1>,3|C<4>,4|C<3>}	H(C[3]C[3,5]C[3]2)	113.5290	0.034	2	113.5290	0.001	2	113.5290	0.001	2	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3,6]-4:C[3]-4:S-4:H-1:	C[3,6]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H)	H(C[3]C[3,6]C[3]S)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(SC[6a]OO)(H){2|C<4>,4|H<1>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H){2|C<4>,4|H<1>}	H(C[3]C[3,6]C[3]S)	113.7210	0.000	1	113.7210	0.000	1	113.7210	0.000	1	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3,6]-4:C-4:H-1:	C[3,6]-4:C[3]-4:C[6a]-3:H-1:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H)	H(C[3]C[3,6]C[3]C)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]2H)(H){2|C<3>,2|O<1>,2|O<2>}	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)(C[6a]C[6a]2)(H){2|C<3>,2|H<1>,2|O<1>,2|O<2>}	H(C[3]C[3,6]C[3]C)	112.2870	0.000	1	112.2870	0.000	1	112.2870	0.000	1	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:B[5]-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]H)(CHHO)(H){2|C<3>,2|O<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(B[5]O[5]2)(H){2|C<3>,2|C<4>}	H(C[3]C[3]2C)	114.3840	0.000	1	114.3840	0.000	1	114.3840	0.000	1	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:F-1:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	H(C[3]C[3]2C)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	H(C[3]C[3]2C)	115.1000	0.000	1	115.1000	0.000	1	115.1000	0.000	1	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	H(C[3]C[3]2C)	112.2150	0.000	1	112.2150	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	112.7780	1.153	2	112.7780	1.328	2	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C)	113.5660	0.429	9	113.5660	0.184	9	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	H(C[3]C[3]2C)	114.5340	0.000	1	114.5340	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	115.0940	0.191	2	115.0940	0.036	2	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	113.7310	0.000	1	113.7310	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	H(C[3]C[3]2C)	113.2905	0.496	2	113.2905	0.246	2	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	113.2577	0.250	3	113.2577	0.063	3	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2C)	116.4410	0.000	1	116.4410	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2C)	115.1875	0.182	2	115.1875	0.033	2	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	H(C[3]C[3]2C)	114.2025	0.155	2	114.2025	0.024	2	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(C[3]C[3]2C)	113.9310	0.000	2	113.9310	0.000	2	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	H(C[3]C[3]2C)	112.1800	0.000	1	112.1800	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	H(C[3]C[3]2C)	114.4383	0.262	3	114.4383	0.069	3	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2C)	115.3470	0.061	2	115.3470	0.004	2	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	115.4040	0.000	1	115.4040	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	114.8960	0.000	1	114.8960	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]HO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	H(C[3]C[3]2C)	115.1650	0.000	1	115.1650	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	H(C[3]C[3]2C)	113.5550	0.000	1	113.5550	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CFFH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	114.8240	0.000	1	114.8240	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	H(C[3]C[3]2C)	114.5670	0.000	1	114.5670	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	H(C[3]C[3]2C)	114.3050	0.000	1	114.3050	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	H(C[3]C[3]2C)	112.3100	0.000	1	112.3100	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	H(C[3]C[3]2C)	115.1450	0.000	1	115.1450	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	H(C[3]C[3]2C)	114.2390	0.000	1	114.2390	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	H(C[3]C[3]2C)	114.8372	0.618	4	114.8372	0.382	4	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	H(C[3]C[3]2C)	114.2775	0.040	2	114.2775	0.002	2	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CHO)(H)	H(C[3]C[3]2C)	114.2825	0.332	2	114.2825	0.110	2	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(COO)(H)	H(C[3]C[3]2C)	114.2905	0.312	2	114.2905	0.097	2	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	H(C[3]C[3]2C)	113.5535	0.376	4	113.5535	0.141	4	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	H(C[3]C[3]2C)	115.0447	0.096	3	115.0447	0.009	3	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHN)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	H(C[3]C[3]2C)	115.5040	0.000	1	115.5040	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCHO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H){2|C<3>}	H(C[3]C[3]2C)	114.7970	0.000	1	114.7970	0.000	1	114.1754	0.852	63	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	H(C[3]C[3]2C)	114.7180	0.000	1	114.7180	0.000	1	114.7180	0.000	1	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:N[5]-3:H-1:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(CHHO)(H){1|C<3>,1|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(N[5]C[5]2)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(C[3]C[3]2C)	115.2940	0.000	1	115.2940	0.000	1	115.2940	0.000	1	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H)	H(C[3]C[3]2C[5])	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H){1|H<1>,2|C<4>}	H(C[3]C[3]2C[5])	111.9340	0.457	4	111.9340	0.209	4	111.9340	0.209	4	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	H(C[3]C[3]2S)	114.6380	0.000	1	114.6380	0.000	1	114.4280	0.088	2	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	H(C[3]C[3]2S)	114.2180	0.000	1	114.2180	0.000	1	114.4280	0.088	2	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H)	H(C[3]C[3]2Si)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(SiC3)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	H(C[3]C[3]2Si)	108.3720	0.000	1	108.3720	0.000	1	108.3720	0.000	1	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:1:	4:	C[4]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[3]-4:	C[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H)	H(C[3]C[3]2C[4])	C[3](C[4]C[4,6,6]C[4]H)(C[3]C[3]CH)2(H){2|H<1>,3|C<4>}	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	H(C[3]C[3]2C[4])	112.5105	0.012	2	112.5105	0.000	2	112.5105	0.000	2	113.9136	1.427	87	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:N-3:O-2:	C[3]-4:	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]O)(C[3]C[3]NO)(CH3)(H){2|C<3>}	C[3](C[3]C[6a]C[3]O)(C[3]C[3]CH)(NHS)(OC){2|C<3>}	H(C[3]C[3]2C)	113.8850	0.000	1	113.8850	0.000	1	113.8850	0.000	1	112.7430	9.844	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:2:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN)	H(C[3]C[3]2S)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN){2|C<3>}	H(C[3]C[3]2S)	113.4820	0.000	1	113.4820	0.000	1	113.4820	0.000	1	112.7430	9.844	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:2:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN)	H(C[3]C[3]2C[5])	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[5])	111.8025	5.090	2	111.8025	25.913	2	111.8025	25.913	2	112.7430	9.844	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3,5]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	H(C[3]C[3,5]C[3]C)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CCCH)(H){1|H<1>,3|C<3>}	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|H<1>,3|C<3>}	H(C[3]C[3,5]C[3]C)	113.0440	0.000	1	113.0440	0.000	1	113.0440	0.000	1	114.1385	1.663	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6]HH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	H(C[3]C[3]2C)	114.3090	0.000	1	114.3090	0.000	1	114.3090	0.000	1	114.1385	1.663	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	H(C[3]C[3]2C)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	H(C[3]C[3]2C)	115.8920	0.000	1	115.8920	0.000	1	115.8920	0.000	1	114.1385	1.663	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:3:3:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)2(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[5])	113.3090	0.000	1	113.3090	0.000	1	113.3090	0.000	1	114.1385	1.663	4	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	B[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H)	H(C[3]B[5,5]C[3]2)	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,3|C<4>}	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H){1|N<4>,2|O<2>}	H(C[3]B[5,5]C[3]2)	114.9108	1.182	4	114.9108	1.396	4	114.9108	1.396	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3,5]C[3]2)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H){1|C<3>,2|C<4>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	H(C[3]C[3,5]C[3]2)	113.7490	0.044	2	113.7490	0.002	2	113.6112	0.214	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H)	H(C[3]C[3,5]C[3]2)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H){2|C<3>,3|C<4>}	H(C[3]C[3,5]C[3]2)	113.4735	0.750	2	113.4735	0.563	2	113.6112	0.214	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H)	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H)	H(C[3]C[3,6]2C[3])	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H){3|H<1>,7|C<3>}	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H){1|H<1>,7|C<3>}	H(C[3]C[3,6]2C[3])	114.7670	0.623	4	114.7670	0.389	4	114.7670	0.389	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	B[5,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H)	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)(CF3)(H){1|N<4>,2|O<2>}	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[3]CH)(C[3]C[3]HH)(H){2|C<3>,3|C<4>}	H(C[3]C[3]2C)	115.6725	0.171	4	115.6725	0.029	4	115.6725	0.029	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H)	H(C[3]C[3]2C)	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[3]CH)2(H){1|C<3>,2|C<4>,4|H<1>}	H(C[3]C[3]2C)	114.2930	0.102	2	114.2930	0.010	2	114.5087	0.103	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3,5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H)	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(CH3)(H){2|C<3>,3|C<4>}	C[3](C[3,5]C[3,5]C[3]C[5])(C[3]C[6a]C[3]H)(C[3]C[3]CH)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	H(C[3]C[3]2C)	114.7245	0.334	2	114.7245	0.112	2	114.5087	0.103	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:Br-1:	C[3]-4:	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	H(C[3]C[3]2C)	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHOO)(Br)	H(C[3]C[3]2C)	112.1515	0.254	2	112.1515	0.064	2	112.1515	0.064	2	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	C[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)(CCHH)(H){3|C<4>}	H(C[3]C[3]2C)	114.2770	0.107	2	114.2770	0.012	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	116.7125	0.444	4	116.7125	0.197	4	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	H(C[3]C[3]2C)	112.4460	0.000	1	112.4460	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(C[3]C[3]2C)	115.0345	0.113	4	115.0345	0.013	4	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	113.8220	0.718	2	113.8220	0.516	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	H(C[3]C[3]2C)	113.5960	0.000	1	113.5960	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	H(C[3]C[3]2C)	114.7570	0.000	1	114.7570	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	H(C[3]C[3]2C)	113.4000	0.000	1	113.4000	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	H(C[3]C[3]2C)	113.1510	0.000	1	113.1510	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	H(C[3]C[3]2C)	114.5330	0.000	1	114.5330	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	114.8070	0.000	1	114.8070	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	112.2920	0.000	1	112.2920	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	114.7620	0.000	1	114.7620	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	113.8870	0.000	1	113.8870	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	H(C[3]C[3]2C)	111.4175	0.428	2	111.4175	0.183	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	H(C[3]C[3]2C)	112.9950	0.000	1	112.9950	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	H(C[3]C[3]2C)	113.3170	0.458	2	113.3170	0.210	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	H(C[3]C[3]2C)	114.8010	0.000	1	114.8010	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	H(C[3]C[3]2C)	113.4573	0.224	3	113.4573	0.050	3	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	H(C[3]C[3]2C)	114.9120	0.000	1	114.9120	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	H(C[3]C[3]2C)	115.8610	0.000	1	115.8610	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	H(C[3]C[3]2C)	115.2160	1.549	2	115.2160	2.398	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]CO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCCO)(H)	H(C[3]C[3]2C)	114.1153	0.216	3	114.1153	0.047	3	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2C)	114.7730	0.000	1	114.7730	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(H)	H(C[3]C[3]2C)	115.6595	0.066	2	115.6595	0.004	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CHHN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHH)(H)	H(C[3]C[3]2C)	115.5480	0.000	1	115.5480	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	H(C[3]C[3]2C)	114.4580	0.000	1	114.4580	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	H(C[3]C[3]2C)	114.0550	0.000	1	114.0550	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CH3)(H)	H(C[3]C[3]2C)	114.7110	0.475	2	114.7110	0.226	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CCHN)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	H(C[3]C[3]2C)	114.9915	0.869	2	114.9915	0.755	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CH3)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	H(C[3]C[3]2C)	114.2475	0.049	2	114.2475	0.002	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CCHN)(H)	H(C[3]C[3]2C)	113.6055	0.303	2	113.6055	0.092	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)2(CHHO)(H)	C[3](C[3]C[3]CH)2(CHHO)(H)	H(C[3]C[3]2C)	113.4320	0.564	2	113.4320	0.318	2	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CHHO)(H)	H(C[3]C[3]2C)	114.3415	0.338	4	114.3415	0.114	4	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H){2|C<3>}	H(C[3]C[3]2C)	114.5570	0.000	1	114.5570	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CH3)(H){2|C<3>}	C[3](C[3]C[6a]C[3]N)(C[3]C[3]CH)(CCHH)(H){2|C<3>}	H(C[3]C[3]2C)	114.2260	0.000	1	114.2260	0.000	1	114.3380	1.345	60	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	H(C[3]C[3]2C)	115.7205	0.506	2	115.7205	0.256	2	115.7205	0.256	2	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|H<1>,2|C<3>,2|C<4>}	H(C[3]C[3]2C)	113.8270	0.000	1	112.4912	61.523	4	112.4912	61.523	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|H<1>,1|O<2>,4|C<4>}	H(C[3]C[3]2C)	113.8680	0.000	1	112.4912	61.523	4	112.4912	61.523	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){2|H<1>,4|C<4>}	H(C[3]C[3]2C)	111.1350	13.312	2	112.4912	61.523	4	112.4912	61.523	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H){1|H<1>,2|S<2>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H){2|C<4>}	H(C[3]C[3]2C)	111.3480	0.000	1	111.3480	0.000	1	112.4340	2.359	2	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H)	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H){1|C<4>,2|C<3>,2|S<2>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H){2|C<3>,2|C<4>}	H(C[3]C[3]2C)	113.5200	0.000	1	113.5200	0.000	1	112.4340	2.359	2	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	H(C[3]C[3]2C)	116.5000	0.000	1	116.5000	0.000	1	116.5000	0.000	1	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	114.4710	0.000	1	114.4710	0.000	1	114.4832	0.202	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	114.0770	0.000	1	114.0770	0.000	1	114.4832	0.202	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	115.1120	0.000	1	115.1120	0.000	1	114.4832	0.202	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2C)	114.2730	0.000	1	114.2730	0.000	1	114.4832	0.202	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H)	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H){1|C<3>,2|O<2>}	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|O<1>,2|C<4>}	H(C[3]C[3]2C)	113.3667	0.315	3	113.3667	0.099	3	113.5225	0.163	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,4|C<4>}	H(C[3]C[3]2C)	113.9900	0.000	1	113.9900	0.000	1	113.5225	0.163	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3]2C)	112.7920	0.000	1	112.7920	0.000	1	113.0132	0.160	10	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(C[3]C[3]2C)	113.2320	0.000	1	113.0326	0.197	8	113.0132	0.160	10	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[3]C[3]2C)	113.2640	0.000	1	113.0326	0.197	8	113.0132	0.160	10	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[3]C[3]2C)	112.9608	0.501	6	113.0326	0.197	8	113.0132	0.160	10	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,3|C<4>}	H(C[3]C[3]2C)	113.0790	0.000	1	113.0790	0.000	1	113.0132	0.160	10	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3,6]-4:C[3,6]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H)	H(C[3]C[3]3)	C[3](C[3]C[6a]C[3]H)2(C[3]C[3,6]2H)(H){1|H<1>,7|C<3>}	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]H)(C[3]C[3]2H)(H){3|H<1>,7|C<3>}	H(C[3]C[3]3)	115.0027	0.708	4	115.0027	0.501	4	115.0027	0.501	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H)	H(C[3]C[3]3)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)(CHHO)(H){1|H<1>,2|C<4>}	H(C[3]C[3]3)	113.2975	0.515	2	113.2975	0.266	2	113.2975	0.266	2	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H)	H(C[3]C[3]3)	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]CH)(C[3]C[3]HH)(H){1|C<4>,3|H<1>}	H(C[3]C[3]3)	113.3395	0.575	2	113.3395	0.330	2	114.6808	1.605	8	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H)	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H)	H(C[3]C[3]3)	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H){2|O<2>,4|C<4>,4|H<1>}	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H){2|O<2>,4|C<4>,4|H<1>}	H(C[3]C[3]3)	115.1278	1.105	6	115.1278	1.221	6	114.6808	1.605	8	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	H(C[3]C[3]2C[5])	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|H<1>,1|O<2>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	H(C[3]C[3]2C[5])	114.7010	0.000	1	115.2133	34.045	4	115.2133	34.045	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	H(C[3]C[3]2C[5])	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2C[5])	114.4720	0.000	1	115.2133	34.045	4	115.2133	34.045	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	H(C[3]C[3]2C[5])	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){2|H<1>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	H(C[3]C[3]2C[5])	115.8400	10.027	2	115.2133	34.045	4	115.2133	34.045	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H)	H(C[3]C[3]2C[6])	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H){2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H){1|H<1>,2|S<2>}	H(C[3]C[3]2C[6])	113.3680	0.000	1	113.3680	0.000	1	112.0770	3.333	2	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H)	H(C[3]C[3]2C[6])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(C[6]S[6]2C)(H){2|C<3>,2|C<4>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(CC[6a]HO)(H){1|C<4>,2|C<3>,2|S<2>}	H(C[3]C[3]2C[6])	110.7860	0.000	1	110.7860	0.000	1	112.0770	3.333	2	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:N-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	H(C[3]C[3]2N)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NH3)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CFFH)(H)	H(C[3]C[3]2N)	117.0410	0.000	1	117.0410	0.000	1	117.0410	0.000	1	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHH)(H)	H(C[3]C[3]2S)	113.4420	0.000	1	113.4420	0.000	1	113.9265	0.333	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CCHO)(H)	H(C[3]C[3]2S)	113.4570	0.000	1	113.4570	0.000	1	113.9265	0.333	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CF3)(H)	H(C[3]C[3]2S)	114.6130	0.000	1	114.6130	0.000	1	113.9265	0.333	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	H(C[3]C[3]2S)	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CH3)(H)	H(C[3]C[3]2S)	114.1940	0.000	1	114.1940	0.000	1	113.9265	0.333	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	H(C[3]C[3]2C[5])	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	H(C[3]C[3]2C[5])	114.4010	0.000	1	114.4010	0.000	1	113.6500	0.280	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H)	H(C[3]C[3]2C[5])	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|O<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H){1|C<3>,2|O<2>}	H(C[3]C[3]2C[5])	113.3997	0.208	3	113.3997	0.043	3	113.6500	0.280	4	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	H(C[3]C[3]2C[6])	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2C[6])	114.6360	0.000	1	114.6360	0.000	1	114.3289	0.976	11	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	H(C[3]C[3]2C[6])	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	H(C[3]C[3]2C[6])	113.3240	0.000	1	114.4126	1.060	9	114.3289	0.976	11	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	H(C[3]C[3]2C[6])	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	H(C[3]C[3]2C[6])	114.3225	0.245	2	114.4126	1.060	9	114.3289	0.976	11	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	H(C[3]C[3]2C[6])	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	H(C[3]C[3]2C[6])	114.6240	1.179	6	114.4126	1.060	9	114.3289	0.976	11	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	H(C[3]C[3]2C[6])	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,3|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[6])	113.2690	0.000	1	113.2690	0.000	1	114.3289	0.976	11	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	P[3]-4:C[3]-4:C-4:H-1:	P[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H)	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H)	H(C[3]C[3]P[3]C)	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H){4|C<3>}	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H){4|C<3>}	H(C[3]C[3]P[3]C)	115.0820	0.000	1	115.0820	0.000	1	115.2675	0.069	2	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:1:	4:	P[3]-4:C[3]-4:C-4:H-1:	P[3]-4:C[3]-4:C-4:H-1:	C[3]-4:	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H)	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H)	H(C[3]C[3]P[3]C)	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CHHO)(H){4|C<3>}	C[3](P[3]C[6a]2C[3])(C[3]P[3]CH)(CBHH)(H){4|C<3>}	H(C[3]C[3]P[3]C)	115.4530	0.000	1	115.4530	0.000	1	115.2675	0.069	2	114.2249	3.361	151	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-2:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CH3)(H)	C[3](C[3]C[3]CH)2(CC[6a]CH)(CN)	H(C[3]C[3]2C)	113.7270	0.000	1	113.7270	0.000	1	113.7270	0.000	1	114.0832	0.805	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	H(C[3]C[3]2C)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCHO)(OH)	H(C[3]C[3]2C)	115.1370	0.000	1	115.1370	0.000	1	114.6860	0.336	4	114.0832	0.805	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	H(C[3]C[3]2C)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6]HO)(OH)	H(C[3]C[3]2C)	115.2300	0.000	1	115.2300	0.000	1	114.6860	0.336	4	114.0832	0.805	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:O-2:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(OH)	H(C[3]C[3]2C)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(OH)	H(C[3]C[3]2C)	114.1885	0.111	2	114.1885	0.012	2	114.6860	0.336	4	114.0832	0.805	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:C-2:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	H(C[3]C[3]2C)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CF3)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CN)	H(C[3]C[3]2C)	114.5020	0.000	2	114.5020	0.000	2	114.5020	0.000	2	114.0832	0.805	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:2:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:O-2:	C[3]-4:	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(OH)	H(C[3]C[3]3)	C[3](C[3]C[3]2H)2(C[3]C[3]2O)(H){2|O<2>,4|C<4>,4|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(OH){2|C<4>,2|H<1>}	H(C[3]C[3]3)	113.1190	0.870	3	113.1190	0.757	3	113.1190	0.757	3	114.0832	0.805	10	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	H(C[3]C[3]2C)	C[3](C[3]C[3]BrC)(C[3]C[3]CC)(CH3)(H)	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	H(C[3]C[3]2C)	112.1490	0.216	2	112.1490	0.047	2	113.0325	0.686	8	113.1482	1.033	13	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]HN)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	H(C[3]C[3]2C)	113.1875	0.653	2	113.1875	0.426	2	113.0325	0.686	8	113.1482	1.033	13	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	H(C[3]C[3]2C)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	H(C[3]C[3]2C)	112.8165	0.021	2	112.8165	0.000	2	113.0325	0.686	8	113.1482	1.033	13	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	H(C[3]C[3]2C)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CH3)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	H(C[3]C[3]2C)	113.9770	0.918	2	113.9770	0.842	2	113.0325	0.686	8	113.1482	1.033	13	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H)	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CH3)(H){1|C<3>,1|H<1>,1|O<2>}	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO){3|C<3>}	H(C[3]C[3]2C)	113.8900	0.608	4	113.8900	0.370	4	113.8900	0.370	4	113.1482	1.033	13	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:3:	4:	C[3]-4:C[3]-4:Si-4:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO)	H(C[3]C[3]2Si)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SiC3)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO){2|C<3>}	H(C[3]C[3]2Si)	111.1060	0.000	1	111.1060	0.000	1	111.1060	0.000	1	113.1482	1.033	13	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]Br2)(C[3]C[3]CH)(CCHH)(CH3)	H(C[3]C[3]2C)	113.5785	0.026	2	113.5785	0.001	2	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]BrH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	114.1580	0.000	1	114.1580	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(C[3]C[3]2C)	112.5350	0.711	4	112.5350	0.506	4	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCCH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	116.7173	0.429	4	116.7173	0.184	4	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	114.0631	0.771	22	114.0631	0.594	22	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCHO)(H)	C[3](C[3]C[3]CH)2(CCHH)(CH3)	H(C[3]C[3]2C)	114.5260	0.000	1	114.5260	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	114.8480	0.000	1	114.8480	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	112.2750	0.000	1	112.2750	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]CH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	114.7310	0.000	1	114.7310	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6]HO)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	113.9180	0.000	1	113.9180	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[6a]2O)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	111.3855	0.439	2	111.3855	0.193	2	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CF3)(H)	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	H(C[3]C[3]2C)	112.9830	0.000	1	112.9830	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHN)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	113.3055	0.459	2	113.3055	0.211	2	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(CC[6a]HH)(CHHO)	H(C[3]C[3]2C)	114.8410	0.000	1	114.8410	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CHHO)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	113.3095	0.448	2	113.3095	0.200	2	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]HH)(H)	C[3](C[3]C[3]CH)2(CH3)2	H(C[3]C[3]2C)	113.2480	0.287	3	113.2480	0.082	3	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]FF)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(CCHH)(CH3)	H(C[3]C[3]2C)	113.4065	0.002	2	113.4065	0.000	2	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)2	H(C[3]C[3]2C)	114.4215	0.011	2	114.4215	0.000	2	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(CCHO)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CH3)2	H(C[3]C[3]2C)	113.8630	0.000	1	113.8630	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCCH)(H){1|C<3>,2|O<2>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3){1|C<3>,2|O<2>}	H(C[3]C[3]2C)	113.3603	0.265	3	113.3603	0.070	3	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C)	113.0097	5.447	4	113.0097	29.673	4	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2C)	113.8300	0.000	1	113.8300	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2C)	112.7630	0.000	1	112.9839	0.142	11	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C)	113.0930	0.000	1	112.9839	0.142	11	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C)	112.9963	0.412	9	112.9839	0.142	11	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CC)(CC[6a]2O)(H){1|H<1>,2|S<2>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|S<2>}	H(C[3]C[3]2C)	111.3540	0.000	1	111.3540	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(CCCH)(H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CH3)	H(C[3]C[3]2C)	113.4660	0.089	2	113.4660	0.008	2	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[3]ClH)(C[3]C[3]CC)(CCHO)(H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	114.3090	0.000	1	114.3090	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCHH)(H){2|C<3>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CH3)2{2|C<3>}	H(C[3]C[3]2C)	114.5830	0.000	1	114.5830	0.000	1	113.6801	2.411	78	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:C[5]-4:C-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(CCHH)(H){1|O<2>,2|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]HH)(C[5]C[5]2O)(CH3){3|C<4>,3|H<1>}	H(C[3]C[3]2C)	113.8733	0.140	3	113.8733	0.020	3	113.8733	0.020	3	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:N[6]-4:C-4:	C[3]-4:	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH)	H(C[3]C[3]2C)	C[3](C[3]C[3]N[6]C)(C[3]C[3]FF)(CCHH)(H){1|H<1>,2|C<4>}	C[3](C[3]C[3]CH)(C[3]C[3]FF)(N[6]C[6]2H)(CCHH){2|C<4>,4|H<1>}	H(C[3]C[3]2C)	114.4045	0.271	2	114.4045	0.073	2	114.4045	0.073	2	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C-4:H-1:	C[3]-4:C[3]-4:S-4:C-4:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	H(C[3]C[3]2C)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(CCCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(SC[6a]OO)(CH3)	H(C[3]C[3]2C)	114.6010	0.000	1	114.6010	0.000	1	114.6010	0.000	1	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3)	H(C[3]C[3]3)	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){3|C<4>,4|H<1>}	C[3](C[3]C[3]2H)(C[3]C[3]HH)2(C[3]C[3]3){3|C<4>,8|H<1>}	H(C[3]C[3]3)	113.6787	0.953	3	113.6787	0.909	3	113.6707	0.606	4	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C[3]-4:C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]2H)(C[3]C[3]HH)(C[3]C[3]3)	H(C[3]C[3]3)	C[3](C[3]C[3]HH)2(C[3]C[3]3)(H){1|C<4>,3|C<3>,3|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]C[3]2H)(C[3]C[3]HH)(C[3]C[3]3){2|C<4>,3|C<3>,6|H<1>}	H(C[3]C[3]3)	113.6470	0.000	1	113.6470	0.000	1	113.6707	0.606	4	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C[5])	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C[5])	111.9605	0.474	4	115.9213	35.695	7	115.7430	30.850	8	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C[5])	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|H<1>,1|O<2>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C[5])	114.7500	0.000	1	115.9213	35.695	7	115.7430	30.850	8	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C[5])	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){2|H<1>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C[5])	124.4285	2.152	2	115.9213	35.695	7	115.7430	30.850	8	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C[5]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3)	H(C[3]C[3]2C[5])	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[5]C[5]2H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CHHO)(CH3){1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2C[5])	114.4950	0.000	1	114.4950	0.000	1	115.7430	30.850	8	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:C[6]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C[6])	C[3](C[3]C[3]CC)(C[3]C[3]CH)(C[6]S[6]2H)(H){2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|S<2>}	H(C[3]C[3]2C[6])	113.3810	0.000	1	113.3810	0.000	1	113.3810	0.000	1	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[3]-4:C[3]-4:P-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[3]C[3]CC)2(PC[6a]2Pd)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	H(C[3]C[3]2P)	C[3](C[3]C[3]CC)2(PC[6a]2Pd)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HP)(CH3)2	H(C[3]C[3]2P)	110.6990	0.000	1	110.6990	0.000	1	110.6990	0.000	1	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5,5]C[5]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,4|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C[5])	114.4090	0.000	1	114.4090	0.000	1	113.6778	0.197	5	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3)	H(C[3]C[3]2C[5])	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)(C[3]C[3]HH)(H){1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[5])	113.6350	0.000	1	113.6350	0.000	1	113.6778	0.197	5	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)2(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CH3)2	H(C[3]C[3]2C[5])	C[3](C[5]C[5]O[5]H)(C[3]C[3]CC)2(H){1|C<4>,1|O<2>,2|H<1>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(CH3)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[5])	113.2930	0.000	1	113.2930	0.000	1	113.6778	0.197	5	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[5]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3)	H(C[3]C[3]2C[5])	C[3](C[5]C[5]O[5]O)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|O<1>,2|C<4>}	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(CCHH)(CH3){1|C<3>,2|O<2>}	H(C[3]C[3]2C[5])	113.5260	0.240	2	113.5260	0.058	2	113.6778	0.197	5	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C[6])	C[3](C[6]C[5,5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<3>,1|C<4>,1|H<1>}	H(C[3]C[3]2C[6])	114.6470	0.000	1	114.6470	0.000	1	114.2949	1.020	11	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C[6])	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C[6])	113.1880	0.000	1	114.3808	1.093	9	114.2949	1.020	11	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C[6])	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C[6])	114.3055	0.238	2	114.3808	1.093	9	114.2949	1.020	11	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C[6])	C[3](C[6]C[5,6]C[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|H<1>,2|C<4>}	H(C[3]C[3]2C[6])	114.6047	1.179	6	114.3808	1.093	9	114.2949	1.020	11	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	4:4:4:1:	4:4:4:4:	4:	C[6]-4:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:C-4:C-4:	C[3]-4:	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H)	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2	H(C[3]C[3]2C[6])	C[3](C[6]C[6]O[6]H)(C[3]C[3]CC)(C[3]C[3]CH)(H){1|C<3>,3|C<4>}	C[3](C[3]C[3]C[6]H)(C[3]C[3]CH)(CH3)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]2C[6])	113.1700	0.000	1	113.1700	0.000	1	114.2949	1.020	11	113.8809	4.063	114	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	7:4:4:1:	4:4:1:1:	4:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]Nb[3,3x6]C[3]2)	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H){2|C<4>,3|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<2>,2|C<3>,3|N<3>}	H(C[3]Nb[3,3x6]C[3]2)	113.8345	0.040	2	113.2467	0.461	4	113.5340	0.732	8	113.5340	0.732	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	7:4:4:1:	4:4:1:1:	4:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]Nb[3,3x6]C[3]2)	C[3](Nb[3,3x6]N[5,6,6]3C[3]2C)(C[3]C[3]HH)2(H){2|C<4>,3|C<3>,3|N<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{1|C<4>,2|C<3>,3|N<3>}	H(C[3]Nb[3,3x6]C[3]2)	112.6590	0.018	2	113.2467	0.461	4	113.5340	0.732	8	113.5340	0.732	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	7:4:4:1:	4:4:1:1:	4:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](Nb[3,3x6]N[5,6,6]3C[5a]C[3]2)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]Nb[3,3x6]C[3]2)	C[3](Nb[3,3x6]N[5,6,6]3C[5a]C[3]2)(C[3]C[3]HH)2(H){1|O<2>,2|C<4>,3|N<3>,4|C<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	H(C[3]Nb[3,3x6]C[3]2)	114.5640	0.031	2	114.5640	0.001	2	113.5340	0.732	8	113.5340	0.732	8	116.7343	4.054	9574	117.3417	8.518	14861
486	486	951	0:SP3_SP-NON_SP3	C[3]	C[3]	H	7:4:4:1:	4:4:1:1:	4:	Nb[3,3x6]-7:C[3]-4:C[3]-4:H-1:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3](Nb[3,3x6]N[5,6,6]3C[6a]C[3]2)(C[3]C[3]HH)2(H)	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]Nb[3,3x6]C[3]2)	C[3](Nb[3,3x6]N[5,6,6]3C[6a]C[3]2)(C[3]C[3]HH)2(H){2|C<4>,3|N<3>,5|C<3>}	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2{3|C<3>,3|N<3>}	H(C[3]Nb[3,3x6]C[3]2)	113.0785	0.933	2	113.0785	0.870	2	113.5340	0.732	8	113.5340	0.732	8	116.7343	4.054	9574	117.3417	8.518	14861