486	930	952	0:SP3_SP2_SP3	C[3]	C	S	4:2:4:3:	4:3:1:	4:4:1:1:	C[3]-4:O[3]-2:S-4:C-3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:O-1:O-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O)	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	S(C[3]C[3]O[3]C)2(O)2	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O){2|C<3>}	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	S(C[3]C[3]O[3]C)2(O)2	118.5325	1.228	2	118.5325	1.509	2	118.5325	1.509	2	118.5325	1.509	2	116.3450	6.376	5	116.3450	6.376	5
486	930	952	0:SP3_SP2_SP3	C[3]	C	S	4:3:4:3:	4:4:1:	3:4:1:1:	C[3]-4:C[3]-3:S-4:C-3:	C[3]-4:C-4:O-1:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C(C[3]C[3]2S)(CH3)(O)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	C(C[3]C[3]2S)(CH3)(O)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	117.1600	0.000	1	117.1600	0.000	1	117.1600	0.000	1	117.1600	0.000	1	116.3450	6.376	5	116.3450	6.376	5
486	930	952	0:SP3_SP2_SP3	C[3]	C	S	4:4:4:3:	4:3:1:	3:4:1:1:	C[3]-4:C[3]-4:S-4:C-3:	C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	C(C[3]C[3]2S)(CC[6a]C)(H)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	C(C[3]C[3]2S)(CC[6a]C)(H)	S(C[6a]C[6a]2)(C[3]C[3]2C)(O)2	113.7500	0.542	2	113.7500	0.293	2	113.7500	0.293	2	113.7500	0.293	2	116.3450	6.376	5	116.3450	6.376	5
486	930	953	0:SP3_SP-NON_SP2	C[3]	C	I	4:4:2:3:	4:2:1:	3:4:	C[3]-4:C[3]-4:I-2:C-3:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:	C[3](C[3]C[3]HH)2(IC[6a])(COO)	C(C[3]C[3]2I)(OC)(O)	I(C[6a]C[6a]2)(C[3]C[3]2C)	C[3](C[3]C[3]HH)2(IC[6a])(COO)	C(C[3]C[3]2I)(OC)(O)	I(C[6a]C[6a]2)(C[3]C[3]2C)	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:2:3:3:	4:3:1:	4:3:4:	C[3]-4:O[3]-2:C-3:N-3:	C[3]-4:N-3:O-1:	C[3]-4:C-3:C-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC)	C(C[3]C[3]O[3]N)(NC[6a]H)(O)	N(C[3]C[3]O[3]C)(CC[6a]O)(CH3)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC){2|C<3>}	C(C[3]C[3]O[3]N)(NC[6a]H)(O)	N(C[3]C[3]O[3]C)(CC[6a]O)(CH3)	113.4500	0.000	1	113.4500	0.000	1	113.4500	0.000	1	113.4500	0.000	1	116.2600	3.730	28	116.2600	3.730	28
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:4:3:3:	3:4:1:	4:1:1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:O-1:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO)	C(C[6a]C[6a]2)(C[3]C[3]2N)(O)	N(C[3]C[3]2C)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2N)(O)	N(C[3]C[3]2C)(O)2	112.9630	0.000	2	112.9630	0.000	2	112.9630	0.000	2	112.9630	0.000	2	116.2600	3.730	28	116.2600	3.730	28
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:4:3:3:	4:2:1:	4:1:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:O-2:O-1:	C[3]-4:O-1:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	C(C[3]C[3]2N)(OC)(O)	N(C[3]C[3]2C)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	C(C[3]C[3]2N)(OC)(O)	N(C[3]C[3]2C)(O)2	112.8870	0.000	1	112.8870	0.000	1	112.8870	0.000	1	112.8870	0.000	1	116.2600	3.730	28	116.2600	3.730	28
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:4:3:3:	4:2:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:O-2:O-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH)	C(C[3]C[3]2N)(OH)(O)	N(C[3]C[3]2C)(CC[6a]O)(H)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	C(C[3]C[3]2N)(OH)(O)	N(C[3]C[3]2C)(CC[6a]O)(H)	114.4540	0.000	1	114.4540	0.000	1	114.5187	4.716	3	114.5187	4.716	3	116.2600	3.730	28	116.2600	3.730	28
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:4:3:3:	4:2:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:O-2:O-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH)	C(C[3]C[3]2N)(OC)(O)	N(C[3]C[3]2C)(CCO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH){2|C<3>}	C(C[3]C[3]2N)(OC)(O)	N(C[3]C[3]2C)(CCO)(H)	114.5510	3.070	2	114.5510	9.426	2	114.5187	4.716	3	114.5187	4.716	3	116.2600	3.730	28	116.2600	3.730	28
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:4:3:3:	4:2:1:	4:3:3:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:O-2:O-1:	C[3]-4:C-3:C-3:	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	C(C[3]C[3]2N)(OC)(O)	N(C[3]C[3]2C)(COO)2	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	C(C[3]C[3]2N)(OC)(O)	N(C[3]C[3]2C)(COO)2	116.8840	0.000	1	116.8840	0.000	1	116.8840	0.000	1	116.8840	0.000	1	116.2600	3.730	28	116.2600	3.730	28
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:4:3:3:	4:3:1:	4:1:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:C-3:H-1:	C[3]-4:O-1:O-1:	C[3](C[3]C[3]HH)2(CCH)(NOO)	C(C[3]C[3]2N)(CC[6a]C)(H)	N(C[3]C[3]2C)(O)2	C[3](C[3]C[3]HH)2(CCH)(NOO)	C(C[3]C[3]2N)(CC[6a]C)(H)	N(C[3]C[3]2C)(O)2	114.4850	0.000	1	114.4850	0.000	1	114.4850	0.000	1	114.4850	0.000	1	116.2600	3.730	28	116.2600	3.730	28
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:4:3:3:	4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:N-3:O-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(CNO)(NCH)	C(C[3]C[3]2N)(NCH)(O)	N(C[3]C[3]2C)(CC[5]O)(H)	C[3](C[3]C[3]HH)2(CNO)(NCH)	C(C[3]C[3]2N)(NCH)(O)	N(C[3]C[3]2C)(CC[5]O)(H)	117.3505	0.448	15	117.3505	0.200	15	117.1341	0.716	18	117.2681	1.017	19	116.2600	3.730	28	116.2600	3.730	28
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:4:3:3:	4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:N-3:O-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH)	C(C[3]C[3]2N)(NCH)(O)	N(C[3]C[3]2C)(CC[5]O)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH){2|C<3>}	C(C[3]C[3]2N)(NCH)(O)	N(C[3]C[3]2C)(CC[5]O)(H)	116.9350	0.689	2	116.9350	0.474	2	117.1341	0.716	18	117.2681	1.017	19	116.2600	3.730	28	116.2600	3.730	28
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:4:3:3:	4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:N-3:O-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH)	C(C[3]C[3]2N)(NCH)(O)	N(C[3]C[3]2C)(CC[6a]O)(H)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH){4|C<3>}	C(C[3]C[3]2N)(NCH)(O)	N(C[3]C[3]2C)(CC[6a]O)(H)	114.2860	0.000	1	114.2860	0.000	1	117.1341	0.716	18	117.2681	1.017	19	116.2600	3.730	28	116.2600	3.730	28
486	930	956	0:SP3_SP2_SP2	C[3]	C	N	4:4:3:3:	4:3:1:	4:3:1:	C[3]-4:C[3]-4:C-3:N-3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C-3:H-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH)	C(C[3]C[3]2N)(N[5]C[5]2)(O)	N(C[3]C[3]2C)(COO)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH){2|C<3>}	C(C[3]C[3]2N)(N[5]C[5]2)(O)	N(C[3]C[3]2C)(COO)(H)	119.6790	0.000	1	119.6790	0.000	1	119.6790	0.000	1	117.2681	1.017	19	116.2600	3.730	28	116.2600	3.730	28
486	930	962	0:SP3_SP2_SP3	C[3,3]	C	O[3]	6:3:2:3:	4:3:3:	6:4:	Nb[3,3,6]-6:N[3]-3:O[3]-2:C-3:	C[3,3]-4:C[6a]-3:C[6a]-3:	Nb[3,3,6]-6:C[3,3]-4:	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(CC[6a]2)	C(C[3,3]Nb[3,3,6]N[3]O[3])(C[6a]C[6a]2)2	O[3](Nb[3,3,6]C[3,3]N[3]N[6]2N)(C[3,3]Nb[3,3,6]N[3]C)	C[3,3](Nb[3,3,6]N[3]N[6]2O[3]N)(N[3]Nb[3,3,6]C)(O[3]Nb[3,3,6])(CC[6a]2){4|C<3>}	C(C[3,3]Nb[3,3,6]N[3]O[3])(C[6a]C[6a]2)2	O[3](Nb[3,3,6]C[3,3]N[3]N[6]2N)(C[3,3]Nb[3,3,6]N[3]C){1|C<4>,4|C<3>}	122.4015	0.286	2	122.4015	0.082	2	122.4015	0.082	2	122.4015	0.082	2	122.4015	0.082	2	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,5]	C	O[3]	4:2:3:3:	4:3:1:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:C-3:	C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH)	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH){1|C<4>,1|H<1>}	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	121.3570	0.000	1	121.3570	0.000	1	121.3570	0.000	1	121.3570	0.000	1	113.2894	8.343	14	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,5]	C	O[3]	4:4:2:3:	4:2:1:	4:4:	C[5,5]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:O-2:O-1:	C[3,5]-4: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])(COO)	C(C[3,5]C[3,5]C[5,5]O[3])(OC)(O)	O[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[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){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C(C[3,5]C[3,5]C[5,5]O[3])(OC)(O)	O[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H){2|H<1>,3|C<4>}	113.9510	0.000	1	113.9510	0.000	1	113.9510	0.000	1	113.9510	0.000	1	113.2894	8.343	14	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,5]	C	O[3]	4:4:2:3:	4:3:1:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:C-3:	C[3,5]-4:N-3:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]O[5]CO)(O[3]C[3,5])(CNO)	C(C[3,5]C[3,5]C[5]O[3])(NC[6a]H)(O)	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C)	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]O[5]CO)(O[3]C[3,5])(CNO){1|O<2>,3|C<3>}	C(C[3,5]C[3,5]C[5]O[3])(NC[6a]H)(O)	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]C){1|C<4>,3|C<3>,3|O<2>}	118.0880	0.000	1	118.0880	0.000	1	118.0880	0.000	1	118.0880	0.000	1	113.2894	8.343	14	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,5]	C	O[3]	4:4:2:3:	4:4:1:	4:4:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:C-4:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){1|C<3>,1|C<4>,5|H<1>}	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H){2|H<1>,3|C<4>}	112.7030	0.000	1	112.0378	0.358	10	112.0595	0.328	11	112.0595	0.328	11	113.2894	8.343	14	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,5]	C	O[3]	4:4:2:3:	4:4:1:	4:4:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:C-4:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){1|O<2>,2|C<4>,4|H<1>}	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H){1|H<1>,1|O<2>,3|C<4>}	111.6930	0.000	1	112.0378	0.358	10	112.0595	0.328	11	112.0595	0.328	11	113.2894	8.343	14	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,5]	C	O[3]	4:4:2:3:	4:4:1:	4:4:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:C-4:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){2|C<4>,5|H<1>}	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H){2|H<1>,3|C<4>}	111.9977	0.615	8	112.0378	0.358	10	112.0595	0.328	11	112.0595	0.328	11	113.2894	8.343	14	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,5]	C	O[3]	4:4:2:3:	4:4:1:	4:4:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C[3,5]-4:C-4:O-1:	C[3,5]-4:C[3,5]-4:	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){2|C<4>,5|H<1>}	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H){2|H<1>,3|C<4>}	112.2770	0.000	1	112.2770	0.000	1	112.0595	0.328	11	112.0595	0.328	11	113.2894	8.343	14	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,6,6]	C	O[3]	4:4:2:3:	4:2:1:	4:4:	C[3x6]-4:C[3,6,6]-4:O[3]-2:C-3:	C[3,6,6]-4:O-2:O-1:	C[3,6,6]-4:C[3,6,6]-4:	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)	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(OC)(O)	O[3](C[3,6,6]C[3,6,6]C[3x6]C)(C[3,6,6]C[3,6,6]C[3x6]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){1|N<3>,2|C<3>,2|H<1>}	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(OC)(O)	O[3](C[3,6,6]C[3,6,6]C[3x6]C)(C[3,6,6]C[3,6,6]C[3x6]H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	115.5910	0.000	1	115.5910	0.000	1	115.5910	0.000	1	115.5910	0.000	1	115.5910	0.000	1	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,6]	C	O[3]	4:2:3:3:	4:2:1:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:C-3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO)	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]C){1|O<1>,2|C<3>,2|C<4>}	115.4730	0.000	1	115.4730	0.000	1	115.4730	0.000	1	115.4730	0.000	1	114.6466	1.059	8	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,6]	C	O[3]	4:3:2:3:	4:4:1:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:C-3:	C[3,6]-4:C-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO)	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO){1|C<3>,1|H<1>,2|C<4>}	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]C){1|C<4>,2|C<3>,2|H<1>}	114.1870	0.000	1	114.1870	0.000	1	114.1870	0.000	1	114.1870	0.000	1	114.6466	1.059	8	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,6]	C	O[3]	4:4:2:3:	4:1:1:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C[3,6]-4:H-1:H-1:	C[3,6]-4: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])(CHH)	C(C[3,6]C[3,6]C[6]O[3])(H)2	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CHH){2|C<4>,3|H<1>}	C(C[3,6]C[3,6]C[6]O[3])(H)2	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){3|C<4>,3|H<1>}	114.1640	0.000	1	114.1640	0.000	1	114.1640	0.000	1	114.1640	0.000	1	114.6466	1.059	8	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,6]	C	O[3]	4:4:2:3:	4:2:1:	4:4:	C[3,6]-4:C[3,6]-4:O[3]-2:C-3:	C[3,6]-4:O-2:O-1:	C[3,6]-4: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])(COO)	C(C[3,6]C[3,6]2O[3])(OC)(O)	O[3](C[3,6]C[3,6]2C)(C[3,6]C[3,6]2H)	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>}	C(C[3,6]C[3,6]2O[3])(OC)(O)	O[3](C[3,6]C[3,6]2C)(C[3,6]C[3,6]2H){1|O<2>,2|H<1>,3|C<4>}	115.4570	0.000	1	115.4570	0.000	1	115.4570	0.000	1	114.9515	0.511	2	114.6466	1.059	8	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,6]	C	O[3]	4:4:2:3:	4:2:1:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:C-3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[5,6]C[3,5]C[5,6]C)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(COO)	C(C[3,6]C[3,6]C[5,6]O[3])(OC)(O)	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]C)	C[3,6](C[5,6]C[3,5]C[5,6]C)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(COO){1|C<3>,1|O<1>,1|O<2>,1|P<4>,2|C<4>}	C(C[3,6]C[3,6]C[5,6]O[3])(OC)(O)	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]C){1|O<1>,2|C<3>,2|C<4>}	114.4460	0.000	1	114.4460	0.000	1	114.4460	0.000	1	114.9515	0.511	2	114.6466	1.059	8	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,6]	C	O[3]	4:4:2:3:	4:3:1:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C[3,6]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCH)	C(C[3,6]C[3,6]C[6]O[3])(CB[5]H)(H)	O[3](C[3,6]C[3,6]C[6]C)2	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCH){1|C<4>,4|H<1>}	C(C[3,6]C[3,6]C[6]O[3])(CB[5]H)(H)	O[3](C[3,6]C[3,6]C[6]C)2{2|H<1>,4|C<4>}	113.0610	0.000	1	113.0610	0.000	1	113.0610	0.000	1	113.0610	0.000	1	114.6466	1.059	8	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3,6]	C	O[3]	4:4:2:3:	4:4:1:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C[3,6]-4:C-4:O-1:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CH)(O[3]C[3,6])(CCO)	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CH)(O[3]C[3,6])(CCO){1|C<4>,2|H<1>}	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|O<2>,2|C<4>,3|H<1>}	115.1925	1.575	2	115.1925	2.480	2	115.1925	2.480	2	115.1925	2.480	2	114.6466	1.059	8	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	2:2:3:2:	4:4:3:	4:2:	O[3]-2:O[3]-2:C-3:O-2:	C[3]-4:C-4:C-3:	C[3]-4:O[3]-2:	C[3](O[3]O[3])2(CCC)(OC)	C(C[3]O[3]2O)(CH3)(CCH)	O[3](C[3]O[3]CO)(O[3]C[3])	C[3](O[3]O[3])2(CCC)(OC)	C(C[3]O[3]2O)(CH3)(CCH)	O[3](C[3]O[3]CO)(O[3]C[3])	122.8625	6.301	2	122.8625	39.703	2	122.8625	39.703	2	122.8625	39.703	2	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	2:2:4:3:	4:4:1:	4:2:	H[3]-2:O[3]-2:N-4:C-3:	C[3]-4:C-4:H-1:	C[3]-4:H[3]-2:	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	C(C[3]H[3]O[3]N)(CH3)(H)	O[3](C[3]H[3]CN)(H[3]C[3])	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	C(C[3]H[3]O[3]N)(CH3)(H)	O[3](C[3]H[3]CN)(H[3]C[3])	72.4770	0.000	1	72.4770	0.000	1	72.4770	0.000	1	72.4770	0.000	1	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	3:4:2:3:	4:2:1:	4:4:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO)	C(C[3]C[6a]C[3]O[3])(OC)(O)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO){2|C<3>,2|H<1>}	C(C[3]C[6a]C[3]O[3])(OC)(O)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH){2|C<3>}	115.5580	0.000	1	115.5580	0.000	1	114.5215	2.149	2	114.5215	2.149	2	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	3:4:2:3:	4:2:1:	4:4:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO)	C(C[3]C[6a]C[3]O[3])(OH)(O)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO){2|C<3>,2|H<1>}	C(C[3]C[6a]C[3]O[3])(OH)(O)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH){2|C<3>}	113.4850	0.000	1	113.4850	0.000	1	114.5215	2.149	2	114.5215	2.149	2	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	3:4:2:3:	4:3:1:	4:4:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]C)2	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O){1|H<1>,4|C<3>}	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]C)2{1|N<2>,3|C<3>}	112.9290	0.000	1	112.9290	0.000	1	112.9290	0.000	1	112.9290	0.000	1	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:2:1:	4:4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:N-2:O-1:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	C(C[3]C[3,5]O[3]H)(NC[6a])(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(NC[6a])(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH){1|N<3>,1|O<1>,2|C<3>}	116.2780	0.000	1	116.2780	0.000	1	116.2780	0.000	1	116.5265	4.613	13	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:2:1:	4:4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H)	C(C[3]C[3,5]O[3]H)(OC)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(OC)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH){1|N<3>,1|O<1>,2|C<3>}	119.9380	0.000	1	119.9380	0.000	1	119.9380	0.000	1	116.5265	4.613	13	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:2:1:	4:4:	C[3,6]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H)	C(C[3]C[3,6]O[3]H)(OC)(O)	O[3](C[3,6]C[5,6]C[3]C[6])(C[3]C[3,6]CH)	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H){1|C<3>,5|C<4>}	C(C[3]C[3,6]O[3]H)(OC)(O)	O[3](C[3,6]C[5,6]C[3]C[6])(C[3]C[3,6]CH){1|C<3>,5|C<4>}	118.3210	0.000	1	118.3210	0.000	1	117.2320	2.372	2	116.5265	4.613	13	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:2:1:	4:4:	C[3,6]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H)	C(C[3]C[3,6]O[3]H)(OC)(O)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H){2|C<3>,4|C<4>}	C(C[3]C[3,6]O[3]H)(OC)(O)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH){2|C<3>,4|C<4>}	116.1430	0.000	1	116.1430	0.000	1	117.2320	2.372	2	116.5265	4.613	13	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:2:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(OC)(O)	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H){1|H<1>,2|C<4>}	C(C[3]C[3]O[3]H)(OC)(O)	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]CH){1|H<1>,2|C<4>}	118.2485	0.928	2	118.2485	0.862	2	116.0182	4.746	9	116.5265	4.613	13	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:2:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(OC[6])(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H){2|C<3>}	C(C[3]C[3]O[3]H)(OC[6])(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	116.1750	0.000	1	116.1750	0.000	1	116.0182	4.746	9	116.5265	4.613	13	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:2:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(OC)(O)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	C(C[3]C[3]O[3]H)(OC)(O)	O[3](C[3]C[3]CH)2	115.2487	2.171	6	115.2487	4.715	6	116.0182	4.746	9	116.5265	4.613	13	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H)	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH){1|N<3>,1|O<1>,2|C<3>}	116.6655	1.860	2	116.6655	3.461	2	116.6655	3.461	2	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	C(C[3]C[3,5]O[3]H)(NCC)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(NCC)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH){1|N<3>,1|O<1>,2|C<3>}	115.4680	0.346	2	115.4680	0.120	2	115.3272	0.066	4	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	C(C[3]C[3,5]O[3]H)(NC[6a]H)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	C(C[3]C[3,5]O[3]H)(NC[6a]H)(O)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH){1|N<3>,1|O<1>,2|C<3>}	115.1865	0.005	2	115.1865	0.000	2	115.3272	0.066	4	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:Cl-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl)	C(C[3]C[3]O[3]Cl)(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl){2|C<3>}	C(C[3]C[3]O[3]Cl)(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC){2|C<3>}	116.1990	0.402	2	116.1990	0.161	2	116.1990	0.161	2	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:Cl-1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl)	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl){2|C<3>}	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC){2|C<3>}	116.0190	0.000	1	116.0190	0.000	1	116.0190	0.000	1	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	O[3](C[3]C[3]2H)(C[3]C[3]CH)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3]O[3]H)(CCH)(H)	O[3](C[3]C[3]2H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	117.2800	0.000	1	117.2800	0.000	1	116.9843	0.086	3	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	O[3](C[3]C[3]CH)2	116.9790	0.000	1	116.9790	0.000	1	116.9843	0.086	3	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	O[3](C[3]C[3]SiH)(C[3]C[3]CH)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	O[3](C[3]C[3]SiH)(C[3]C[3]CH)	116.6940	0.000	1	116.6940	0.000	1	116.9843	0.086	3	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CCC)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CCC)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	116.9990	0.748	3	116.9990	0.560	3	116.9990	0.560	3	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[5a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	116.8290	0.000	1	116.8290	0.000	1	116.8290	0.000	1	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH){2|C<3>}	116.6645	0.132	2	116.6645	0.017	2	115.3585	1.028	21	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	115.2150	1.133	13	115.2150	1.283	13	115.3585	1.028	21	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	115.0790	0.404	5	115.0790	0.163	5	115.3585	1.028	21	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	O[3](C[3]C[3]CH)2	116.0100	0.000	1	116.0100	0.000	1	115.3585	1.028	21	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	118.6270	0.950	9	118.6270	0.902	9	117.3542	4.563	13	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(NCC)(O)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(NCC)(O)	O[3](C[3]C[3]CH)2	114.6695	0.131	2	114.6695	0.017	2	117.3542	4.563	13	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	O[3](C[3]C[3]CH)2	114.3115	0.112	2	114.3115	0.013	2	117.3542	4.563	13	116.1994	2.455	50	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:3:4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-3:C-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	O[3](C[3]C[3]CH)2	116.9340	0.099	2	116.9340	0.010	2	116.9340	0.010	2	116.9340	0.010	2	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:4:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CCHH)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CCHH)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	116.5170	0.000	1	116.5170	0.000	1	117.1747	0.457	3	118.4628	3.373	5	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:4:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CH3)(O)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	C(C[3]C[3]O[3]H)(CH3)(O)	O[3](C[3]C[3]CH)2	117.5035	0.514	2	117.5035	0.264	2	117.1747	0.457	3	118.4628	3.373	5	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:4:1:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:C[3]-4:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	O[3](C[3]C[3]CH)2	120.3950	0.368	2	120.3950	0.135	2	120.3950	0.135	2	118.4628	3.373	5	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:1:	4:4:3:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:Si-4:C-3:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	O[3](C[3]C[3]CH)2	117.8555	0.336	2	117.8555	0.113	2	117.8555	0.113	2	117.8555	0.113	2	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:2:	4:2:1:	4:4:	C[3]-4:O[3]-2:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN)	C(C[3]C[3]O[3]C)(OC)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN){2|C<3>}	C(C[3]C[3]O[3]C)(OC)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC){2|C<3>}	114.4050	0.000	1	114.4050	0.000	1	114.4050	0.000	1	114.4050	0.000	1	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:2:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:C-2:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN)	C(C[3]C[3]O[3]C)(NHH)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN){2|C<3>}	C(C[3]C[3]O[3]C)(NHH)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC){2|C<3>}	117.5270	0.000	1	117.5270	0.000	1	117.5270	0.000	1	114.8867	5.955	3	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:2:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:S-2:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3])	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3]){2|C<3>}	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CS){2|C<3>}	113.5665	1.206	2	113.5665	1.454	2	113.5665	1.454	2	114.8867	5.955	3	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:3:	4:2:1:	4:4:	C[3]-4:O[3]-2:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2	C(C[3]C[3]O[3]C)(OC)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2{2|C<3>}	C(C[3]C[3]O[3]C)(OC)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC){2|C<3>}	115.0078	1.469	4	115.0078	2.158	4	114.6403	1.741	6	114.6100	1.249	8	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:3:	4:2:1:	4:4:	C[3]-4:O[3]-2:C-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C(C[3]C[3]O[3]C)(OC)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C(C[3]C[3]O[3]C)(OC)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	113.9055	0.783	2	113.9055	0.613	2	114.6403	1.741	6	114.6100	1.249	8	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:3:	4:2:1:	4:4:	C[3]-4:O[3]-2:S-3:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	C(C[3]C[3]O[3]S)(OC)(O)	O[3](C[3]C[3]CH)(C[3]C[3]CS)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	C(C[3]C[3]O[3]S)(OC)(O)	O[3](C[3]C[3]CH)(C[3]C[3]CS)	114.5190	0.126	2	114.5190	0.016	2	114.5190	0.016	2	114.6100	1.249	8	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:3:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:N-3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC)	C(C[3]C[3]O[3]N)(NC[6a]H)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC){2|C<3>}	C(C[3]C[3]O[3]N)(NC[6a]H)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CN){2|C<3>}	115.2440	0.000	1	115.2440	0.000	1	115.2440	0.000	1	115.2440	0.000	1	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:3:	4:4:1:	4:4:	C[3]-4:O[3]-2:C-3:C-3:	C[3]-4:C[3]-4:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	113.1785	0.453	2	113.1785	0.205	2	113.1785	0.205	2	113.1785	0.205	2	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:4:	3:4:1:	4:4:	C[3]-4:O[3]-2:C-3:C-4:	N[5]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	109.1500	0.000	1	109.1500	0.000	1	109.1500	0.000	1	109.1500	0.000	1	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:4:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:C-4:	C[3]-4:C[5]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	O[3](C[3]C[3]CC)2	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	O[3](C[3]C[3]CC)2	112.6320	0.000	1	112.6320	0.000	1	112.6320	0.000	1	113.7250	2.389	2	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:3:4:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-3:C-4:	C[3]-4:N[6]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3)	C(C[3]C[3]O[3]C)(N[6]C[6]2)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3){2|C<3>}	C(C[3]C[3]O[3]C)(N[6]C[6]2)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC){2|C<3>}	114.8180	0.000	1	114.8180	0.000	1	114.8180	0.000	1	113.7250	2.389	2	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:4:3:	4:1:1:	4:4:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	C(C[3]C[3]O[3]C)(H)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	C(C[3]C[3]O[3]C)(H)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	108.6880	0.211	2	108.6880	0.044	2	108.6880	0.044	2	108.6880	0.044	2	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:4:3:	4:2:1:	4:4:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	C(C[3]C[3]O[3]C)(OC)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	C(C[3]C[3]O[3]C)(OC)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	112.9896	1.135	7	112.9896	1.287	7	113.7378	2.863	11	113.7378	2.863	11	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:4:3:	4:2:1:	4:4:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	C(C[3]C[3]O[3]C)(OC[6])(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	C(C[3]C[3]O[3]C)(OC[6])(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	113.6045	1.331	2	113.6045	1.773	2	113.7378	2.863	11	113.7378	2.863	11	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:4:3:	4:2:1:	4:4:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	C(C[3]C[3]O[3]C)(OC)(O)	O[3](C[3]C[3]CC)(C[3]C[3]HH)	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	C(C[3]C[3]O[3]C)(OC)(O)	O[3](C[3]C[3]CC)(C[3]C[3]HH)	116.4900	0.168	2	116.4900	0.028	2	113.7378	2.863	11	113.7378	2.863	11	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:4:3:	4:3:1:	4:4:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CCH)	C(C[3]C[3]O[3]C)(CC[6a]H)(H)	O[3](C[3]C[3]CC)2	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CCH)	C(C[3]C[3]O[3]C)(CC[6a]H)(H)	O[3](C[3]C[3]CC)2	116.9290	0.000	1	116.9290	0.000	1	116.9290	0.000	1	116.6423	0.142	3	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:4:3:	4:3:1:	4:4:	C[3]-4:O[3]-2:S-4:C-3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O)	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O){2|C<3>}	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CS){2|C<3>}	116.4990	0.402	2	116.4990	0.161	2	116.4990	0.161	2	116.6423	0.142	3	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:2:4:3:	4:4:1:	4:4:	C[3]-4:O[3]-2:C-4:C-3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	C(C[3]C[3]O[3]C)(CCCH)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	C(C[3]C[3]O[3]C)(CCCH)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	113.7620	0.000	1	113.7620	0.000	1	113.7620	0.000	1	113.7620	0.000	1	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:3:2:3:	4:2:1:	4:4:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(COO)	C(C[3]C[6a]C[3]O[3])(OC)(O)	O[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)	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>}	C(C[3]C[6a]C[3]O[3])(OC)(O)	O[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H){4|C<3>}	112.6920	0.000	1	112.6920	0.000	1	112.6920	0.000	1	112.6920	0.000	1	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:3:2:3:	4:2:2:	4:4:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C[3]-4:N-2:O-2:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CNO)	C(C[3]C[6a]C[3]O[3])(NS)(OC)	O[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)	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>}	C(C[3]C[6a]C[3]O[3])(NS)(OC)	O[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H){4|C<3>}	115.5250	0.000	1	115.5250	0.000	1	115.5250	0.000	1	115.5250	0.000	1	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:3:2:3:	4:3:1:	4:4:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CCO)	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	O[3](C[3]C[6a]C[3]C)2	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CCO){1|N<2>,2|H<1>,3|C<3>}	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	O[3](C[3]C[6a]C[3]C)2{1|N<2>,3|C<3>}	113.5680	0.000	1	113.5680	0.000	1	113.5680	0.000	1	113.5680	0.000	1	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:4:2:3:	4:2:1:	4:4:	C[5]-4:C[3]-4:O[3]-2:C-3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:	C[3](C[5]C[5,6]O[5]O)(C[3]O[3]HH)(O[3]C[3])(COO)	C(C[3]C[3]C[5]O[3])(OC)(O)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH)	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>}	C(C[3]C[3]C[5]O[3])(OC)(O)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH){1|C<4>,2|O<2>}	114.7670	0.000	1	114.7670	0.000	1	114.7670	0.000	1	114.7670	0.000	1	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:4:2:3:	4:3:1:	4:4:	C-4:C[3]-4:O[3]-2:C-3:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C(C[3]C[3]O[3]C)(CCH)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C(C[3]C[3]O[3]C)(CCH)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	113.4310	0.000	1	113.4310	0.000	1	113.4310	0.000	1	113.9905	0.626	2	115.2751	21.694	119	115.1483	19.815	144
486	930	962	0:SP3_SP2_SP3	C[3]	C	O[3]	4:4:2:3:	4:3:1:	4:4:	C[3]-4:C-4:O[3]-2:C-3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	C(C[3]C[3]O[3]C)(NHH)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	C(C[3]C[3]O[3]C)(NHH)(O)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	113.9905	0.626	2	115.2751	21.694	119	115.1483	19.815	144
486	930	968	0:SP3_SP-NON_SP2	C[3,5]	C	H[3]	5:2:2:3:	4:3:2:	5:4:	C[3,4,5]-5:H[3]-2:C[5]-2:C-3:	C[3,5]-4:N[5a]-3:O-2:	C[3,4,5]-5:C[3,5]-4:	C[3,5](C[3,4,5]C[4,5]H[3]H[4]H)(H[3]C[3,4,5])(C[5]C[5])(CN[5a]O)	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	H[3](C[3,4,5]C[3,5]C[4,5]H[4]H)(C[3,5]C[3,4,5]C[5]C)	C[3,5](C[3,4,5]C[4,5]H[3]H[4]H)(H[3]C[3,4,5])(C[5]C[5])(CN[5a]O){1|H<2>,3|H<1>}	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	H[3](C[3,4,5]C[3,5]C[4,5]H[4]H)(C[3,5]C[3,4,5]C[5]C)	135.2790	0.000	1	135.2790	0.000	1	135.2790	0.000	1	135.2790	0.000	1	135.2790	0.000	1	122.6940	187.918	3
486	930	968	0:SP3_SP-NON_SP2	C[3]	C	H[3]	2:2:4:3:	4:4:1:	4:2:	H[3]-2:O[3]-2:N-4:C-3:	C[3]-4:C-4:H-1:	C[3]-4:O[3]-2:	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	C(C[3]H[3]O[3]N)(CH3)(H)	H[3](C[3]O[3]CN)(O[3]C[3])	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	C(C[3]H[3]O[3]N)(CH3)(H)	H[3](C[3]O[3]CN)(O[3]C[3])	108.0870	0.000	1	108.0870	0.000	1	108.0870	0.000	1	108.0870	0.000	1	116.4015	138.262	2	122.6940	187.918	3
486	930	968	0:SP3_SP-NON_SP2	C[3]	C	H[3]	3:2:3:1:	4:2:1:	4:3:	O[3]-3:H[3]-2:C-3:H-1:	C[3]-4:O-2:H-1:	C[3]-4:O[3]-3:	C[3](O[3]H[3]C)(H[3]O[3])(CHO)(H)	C(C[3]H[3]O[3]H)(OC[6])(H)	H[3](C[3]O[3]CH)(O[3]C[3]C)	C[3](O[3]H[3]C)(H[3]O[3])(CHO)(H)	C(C[3]H[3]O[3]H)(OC[6])(H)	H[3](C[3]O[3]CH)(O[3]C[3]C)	124.7160	0.000	1	124.7160	0.000	1	124.7160	0.000	1	124.7160	0.000	1	116.4015	138.262	2	122.6940	187.918	3
486	930	976	0:SP3_SP2_SP3	C[3,5]	C	O[5]	4:4:2:3:	4:2:1:	4:3:	C[3,5]-4:C[3]-4:O[5]-2:C-3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:N[5,6]-3:	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO)	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	O[5](C[3,5]C[3,5]C[3]C)(N[5,6]C[5,6]C[6])	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO){1|H<1>,2|C<3>,2|C<4>}	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	O[5](C[3,5]C[3,5]C[3]C)(N[5,6]C[5,6]C[6]){1|N<3>,2|H<1>,5|C<3>}	112.6770	0.000	1	112.6770	0.000	1	112.6770	0.000	1	112.6770	0.000	1	112.6770	0.000	1	112.6770	0.000	1
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	3:3:3:2:	4:2:1:	4:1:	C[3]-3:C[3]-3:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	117.8180	0.139	2	117.8180	0.019	2	117.8180	0.019	2	117.8180	0.019	2	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:2:3:2:	4:2:1:	4:1:	C[3]-4:O[3]-2:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN)	C(C[3]C[3]O[3]C)(OC)(O)	C(C[3]C[3]O[3]C)(N)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN){2|C<3>}	C(C[3]C[3]O[3]C)(OC)(O)	C(C[3]C[3]O[3]C)(N)	118.8210	0.000	1	118.8210	0.000	1	118.8210	0.000	1	118.8210	0.000	1	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:2:3:2:	4:3:1:	4:1:	C[3]-4:O[3]-2:C-3:C-2:	C[3]-4:N-3:O-1:	C[3]-4:N-1:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN)	C(C[3]C[3]O[3]C)(NHH)(O)	C(C[3]C[3]O[3]C)(N)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN){2|C<3>}	C(C[3]C[3]O[3]C)(NHH)(O)	C(C[3]C[3]O[3]C)(N)	114.3550	0.000	1	114.3550	0.000	1	114.3550	0.000	1	114.3550	0.000	1	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:3:3:2:	4:2:1:	4:1:	C[3]-4:C[3]-3:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	118.7327	0.398	3	118.7327	0.159	3	118.7327	0.159	3	118.7327	0.159	3	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	3:4:1:	4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[6a]-3:C[3]-4:O-1:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN)	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN){2|C<3>}	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C(C[3]C[3]2C)(N)	122.1350	0.000	1	122.1350	0.000	1	122.1350	0.000	1	122.1350	0.000	1	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:2:1:	4:1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN)	C(C[3]C[3,5]2C)(OC)(O)	C(C[3]C[3,5]2C)(N)	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>}	C(C[3]C[3,5]2C)(OC)(O)	C(C[3]C[3,5]2C)(N)	116.7370	0.000	1	116.7370	0.000	1	116.7370	0.000	1	114.6549	8.642	14	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:2:1:	4:1:	C[3,5]-4:C[3]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN)	C(C[3]C[3,5]C[3]C)(OC)(O)	C(C[3]C[3,5]C[3]C)(N)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN){2|C<3>,2|O<1>}	C(C[3]C[3,5]C[3]C)(OC)(O)	C(C[3]C[3,5]C[3]C)(N)	112.3083	1.526	4	112.3083	2.327	4	112.3083	2.327	4	114.6549	8.642	14	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:2:1:	4:1:	C[3,6,6]-4:C[3,6,6]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN)	C(C[3]C[3,6,6]2C)(OC)(O)	C(C[3]C[3,6,6]2C)(N)	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>}	C(C[3]C[3,6,6]2C)(OC)(O)	C(C[3]C[3,6,6]2C)(N)	110.3840	0.000	1	110.3840	0.000	1	110.3840	0.000	1	114.6549	8.642	14	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:2:1:	4:1:	C[3,6]-4:C[3,6]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN)	C(C[3]C[3,6]2C)(OC)(O)	C(C[3]C[3,6]2C)(N)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN){1|O<2>,2|H<1>,3|C<4>}	C(C[3]C[3,6]2C)(OC)(O)	C(C[3]C[3,6]2C)(N)	117.6240	0.000	1	117.6240	0.000	1	117.6240	0.000	1	114.6549	8.642	14	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:2:1:	4:1:	C[3]-4:C[3,6]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN)	C(C[3]C[3,6]C[3]C)(OC)(O)	C(C[3]C[3,6]C[3]C)(N)	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>}	C(C[3]C[3,6]C[3]C)(OC)(O)	C(C[3]C[3,6]C[3]C)(N)	110.7610	0.000	1	110.7610	0.000	1	110.7610	0.000	1	114.6549	8.642	14	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:2:1:	4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN)	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	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>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	117.5430	0.235	2	117.5430	0.055	2	116.7382	2.148	6	114.6549	8.642	14	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:2:1:	4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN)	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	115.7260	0.000	1	115.7260	0.000	1	116.7382	2.148	6	114.6549	8.642	14	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:2:1:	4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN)	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	116.8900	0.000	1	116.8900	0.000	1	116.7382	2.148	6	114.6549	8.642	14	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:2:1:	4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN)	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	118.3710	0.000	1	118.3710	0.000	1	116.7382	2.148	6	114.6549	8.642	14	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:2:1:	4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:O-2:O-1:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN)	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN){2|C<3>}	C(C[3]C[3]2C)(OC)(O)	C(C[3]C[3]2C)(N)	114.3560	0.000	1	114.3560	0.000	1	116.7382	2.148	6	114.6549	8.642	14	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:3:1:	4:1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[3]-4:C-3:H-1:	C[3]-4:N-1:	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN)	C(C[3]C[3,5]2C)(CC[6a]H)(H)	C(C[3]C[3,5]2C)(N)	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>}	C(C[3]C[3,5]2C)(CC[6a]H)(H)	C(C[3]C[3,5]2C)(N)	113.0870	0.000	1	113.0870	0.000	1	113.0870	0.000	1	117.5685	14.518	4	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:3:1:	4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:N-3:O-1:	C[3]-4:N-1:	C[3](C[3]C[3]HH)2(CNO)(CN)	C(C[3]C[3]2C)(NC[6a]H)(O)	C(C[3]C[3]2C)(N)	C[3](C[3]C[3]HH)2(CNO)(CN)	C(C[3]C[3]2C)(NC[6a]H)(O)	C(C[3]C[3]2C)(N)	117.5020	0.000	1	117.5020	0.000	1	117.3915	0.024	2	117.5685	14.518	4	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:3:1:	4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:N-3:O-1:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN)	C(C[3]C[3]2C)(NHH)(O)	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN){2|C<3>}	C(C[3]C[3]2C)(NHH)(O)	C(C[3]C[3]2C)(N)	117.2810	0.000	1	117.2810	0.000	1	117.3915	0.024	2	117.5685	14.518	4	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:3:1:	4:1:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:N[5]-3:O-1:	C[3]-4:N-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN)	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C(C[3]C[3]2C)(N)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN){2|C<3>}	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C(C[3]C[3]2C)(N)	122.4040	0.000	1	122.4040	0.000	1	122.4040	0.000	1	117.5685	14.518	4	116.2945	10.317	27	116.2945	10.317	27
486	930	983	0:SP3_SP1_SP2	C[3]	C	C	4:4:3:2:	4:4:1:	4:2:	C[3]-4:C[3]-4:C-3:C-2:	C[3]-4:C-4:O-1:	C[3]-4:C-2:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC)	C(C[3]C[3]2C)(CH3)(O)	C(C[3]C[3]2C)(CC[6a])	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC){2|C<3>}	C(C[3]C[3]2C)(CH3)(O)	C(C[3]C[3]2C)(CC[6a])	117.3640	0.000	1	117.3640	0.000	1	117.3640	0.000	1	117.3640	0.000	1	116.2945	10.317	27	116.2945	10.317	27
486	930	992	0:SP3_SP2_SP3	C[3]	C	P	4:4:4:3:	4:2:1:	4:2:2:1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:O-2:O-1:	C[3]-4:O-2:O-2:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO)	C(C[3]C[3]2P)(OC[6])(O)	P(C[3]C[3]2C)(OC)2(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO){2|C<3>}	C(C[3]C[3]2P)(OC[6])(O)	P(C[3]C[3]2C)(OC)2(O)	113.9240	0.000	1	113.9240	0.000	1	113.9240	0.000	1	113.9240	0.000	1	116.0000	2.609	4	116.0000	2.609	4
486	930	992	0:SP3_SP2_SP3	C[3]	C	P	4:4:4:3:	4:3:1:	3:3:4:1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C(C[3]C[3]2P)(CCC)(H)	P(C[6a]C[6a]2)2(C[3]C[3]2C)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C(C[3]C[3]2P)(CCC)(H)	P(C[6a]C[6a]2)2(C[3]C[3]2C)(O)	115.9490	0.000	1	115.9490	0.000	1	116.6920	1.041	3	116.6920	1.041	3	116.0000	2.609	4	116.0000	2.609	4
486	930	992	0:SP3_SP2_SP3	C[3]	C	P	4:4:4:3:	4:3:1:	3:3:4:1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C(C[3]C[3]2P)(CCC)(H)	P(C[6a]C[6a]2)2(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	C(C[3]C[3]2P)(CCC)(H)	P(C[6a]C[6a]2)2(C[3]C[3]2C)(O)	116.2720	0.000	1	116.2720	0.000	1	116.6920	1.041	3	116.6920	1.041	3	116.0000	2.609	4	116.0000	2.609	4
486	930	992	0:SP3_SP2_SP3	C[3]	C	P	4:4:4:3:	4:3:1:	3:3:4:1:	C[3]-4:C[3]-4:P-4:C-3:	C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[3]-4:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C(C[3]C[3]2P)(CC[6a]C)(H)	P(C[6a]C[6a]2)2(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	C(C[3]C[3]2P)(CC[6a]C)(H)	P(C[6a]C[6a]2)2(C[3]C[3]2C)(O)	117.8550	0.000	1	117.8550	0.000	1	116.6920	1.041	3	116.6920	1.041	3	116.0000	2.609	4	116.0000	2.609	4
486	941	951	0:SP3_SP-NON_SP2	C[3]	N	H	4:4:2:1:	4:3:	4:	C[3]-4:C[3]-4:N-2:H-1:	C[3]-4:C-3:	C[3]-4:	C[3](C[3]C[3]HH)2(NC)(H)	N(C[3]C[3]2H)(CC[6a]H)	H(C[3]C[3]2N)	C[3](C[3]C[3]HH)2(NC)(H)	N(C[3]C[3]2H)(CC[6a]H)	H(C[3]C[3]2N)	116.3012	0.990	4	116.3012	0.981	4	116.3012	0.981	4	116.3012	0.981	4	116.3012	0.981	4	116.3012	0.981	4
486	944	951	0:SP3_SP-NON_SP-NON	C[3]	I	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:I-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)(I)	I(C[3]C[3,6]2H)	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>}	I(C[3]C[3,6]2H)	H(C[3]C[3,6]2I)	113.2210	0.000	1	113.2210	0.000	1	113.2210	0.000	1	114.0700	0.354	8	114.0700	0.354	8	114.0700	0.354	8
486	944	951	0:SP3_SP-NON_SP-NON	C[3]	I	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	I(C[3]C[3]2H)	H(C[3]C[3]2I)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)(I)	I(C[3]C[3]2H)	H(C[3]C[3]2I)	113.7590	0.000	1	113.7590	0.000	1	114.1913	0.276	7	114.0700	0.354	8	114.0700	0.354	8	114.0700	0.354	8
486	944	951	0:SP3_SP-NON_SP-NON	C[3]	I	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	I(C[3]C[3]2H)	H(C[3]C[3]2I)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)(I)	I(C[3]C[3]2H)	H(C[3]C[3]2I)	114.6540	0.000	1	114.6540	0.000	1	114.1913	0.276	7	114.0700	0.354	8	114.0700	0.354	8	114.0700	0.354	8
486	944	951	0:SP3_SP-NON_SP-NON	C[3]	I	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	I(C[3]C[3]2H)	H(C[3]C[3]2I)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)(I)	I(C[3]C[3]2H)	H(C[3]C[3]2I)	113.8830	0.000	1	113.8830	0.000	1	114.1913	0.276	7	114.0700	0.354	8	114.0700	0.354	8	114.0700	0.354	8
486	944	951	0:SP3_SP-NON_SP-NON	C[3]	I	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)2(H)(I)	I(C[3]C[3]2H)	H(C[3]C[3]2I)	C[3](C[3]C[3]CH)2(H)(I)	I(C[3]C[3]2H)	H(C[3]C[3]2I)	113.4270	0.000	1	113.4270	0.000	1	114.1913	0.276	7	114.0700	0.354	8	114.0700	0.354	8	114.0700	0.354	8
486	944	951	0:SP3_SP-NON_SP-NON	C[3]	I	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:I-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)(I)	I(C[3]C[3]2H)	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>}	I(C[3]C[3]2H)	H(C[3]C[3]2I)	114.5387	0.327	3	114.5387	0.107	3	114.1913	0.276	7	114.0700	0.354	8	114.0700	0.354	8	114.0700	0.354	8
486	945	951	0:SP3_SP-NON_SP3	C[3]	P	H	4:4:3:1:	3:4:2:	4:	C[3]-4:C[3]-4:P-3:H-1:	C[6a]-3:C[3]-4:N-2:	C[3]-4:	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	P(C[6a]C[6a]2)(C[3]C[3]2H)(NP)	H(C[3]C[3]2P)	C[3](C[3]C[3]HH)2(PC[6a]N)(H)	P(C[6a]C[6a]2)(C[3]C[3]2H)(NP)	H(C[3]C[3]2P)	114.3500	0.000	1	114.3500	0.000	1	114.3500	0.000	1	114.3500	0.000	1	114.3500	0.000	1	114.3500	0.000	1
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	3:2:1:1:	4:	4:	C[3]-3:N[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6]N[3])(N[3]C[3])(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6]N[3])(N[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	117.3810	0.000	2	117.3810	0.000	2	117.3810	0.000	2	117.3810	0.000	2	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	3:3:1:1:	4:	4:	C[3]-3:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C)2(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]C)2(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.2220	0.028	2	115.2220	0.001	2	115.2220	0.001	2	114.2363	2.017	11	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	3:3:1:1:	4:	4:	C[3]-3:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]N[3])(N[3]C[3]Pd)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]C[6a]N[3])(N[3]C[3]Pd)(H)2{2|C<3>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	116.0075	0.049	2	116.0075	0.002	2	113.9525	2.499	8	114.2363	2.017	11	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	3:3:1:1:	4:	4:	C[3]-3:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]C)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	113.2675	1.116	6	113.2675	1.246	6	113.9525	2.499	8	114.2363	2.017	11	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	3:3:1:1:	4:	4:	N[3]-3:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](N[3]N[3]C)2(H)2	H(C[3]N[3]2H)	H(C[3]N[3]2H)	C[3](N[3]N[3]C)2(H)2	H(C[3]N[3]2H)	H(C[3]N[3]2H)	114.5350	0.000	1	114.5350	0.000	1	114.5350	0.000	1	114.2363	2.017	11	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	3:4:1:1:	4:	4:	N[3]-3:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](N[3]C[3]C[5])(C[3]N[3]CH)(H)2	H(C[3]C[3]N[3]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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.8590	0.000	1	114.8590	0.000	1	114.8095	0.005	2	114.8095	0.005	2	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	3:4:1:1:	4:	4:	N[3]-3:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](N[3]C[3]N[5])(C[3]N[3]CC)(H)2	H(C[3]C[3]N[3]H)	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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.7600	0.000	1	114.7600	0.000	1	114.8095	0.005	2	114.8095	0.005	2	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,5,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5,6]O[3]H)	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>}	H(C[3]C[3,5,6]O[3]H)	H(C[3]C[3,5,6]O[3]H)	115.1347	0.089	3	115.1347	0.008	3	114.4885	2.793	11	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,5,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[5,6]2O[3])(O[3]C[3,5,6])(H)2	H(C[3]C[3,5,6]O[3]H)	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>}	H(C[3]C[3,5,6]O[3]H)	H(C[3]C[3,5,6]O[3]H)	114.2461	1.934	8	114.2461	3.741	8	114.4885	2.793	11	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]O[3])(O[3]C[3,5])(H)2	H(C[3]C[3,5]O[3]H)	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>}	H(C[3]C[3,5]O[3]H)	H(C[3]C[3,5]O[3]H)	114.9620	0.000	1	114.9620	0.000	1	115.0132	0.003	4	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,5,6]C[5,6]O[3])(O[3]C[3,5])(H)2	H(C[3]C[3,5]O[3]H)	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>}	H(C[3]C[3,5]O[3]H)	H(C[3]C[3,5]O[3]H)	115.0860	0.000	1	115.0860	0.000	1	115.0132	0.003	4	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(H)2	H(C[3]C[3,5]O[3]H)	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>}	H(C[3]C[3,5]O[3]H)	H(C[3]C[3,5]O[3]H)	115.0000	0.000	1	115.0000	0.000	1	115.0132	0.003	4	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(H)2	H(C[3]C[3,5]O[3]H)	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>}	H(C[3]C[3,5]O[3]H)	H(C[3]C[3,5]O[3]H)	115.0050	0.000	1	115.0050	0.000	1	115.0132	0.003	4	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	H(C[3]C[3,6,6]O[3]H)	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>}	H(C[3]C[3,6,6]O[3]H)	H(C[3]C[3,6,6]O[3]H)	115.0390	0.000	1	115.0078	0.003	10	115.0078	0.003	10	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	H(C[3]C[3,6,6]O[3]H)	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>}	H(C[3]C[3,6,6]O[3]H)	H(C[3]C[3,6,6]O[3]H)	114.9785	0.046	6	115.0078	0.003	10	115.0078	0.003	10	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	H(C[3]C[3,6,6]O[3]H)	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>}	H(C[3]C[3,6,6]O[3]H)	H(C[3]C[3,6,6]O[3]H)	115.0220	0.000	1	115.0078	0.003	10	115.0078	0.003	10	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	H(C[3]C[3,6,6]O[3]H)	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>}	H(C[3]C[3,6,6]O[3]H)	H(C[3]C[3,6,6]O[3]H)	115.0730	0.000	1	115.0078	0.003	10	115.0078	0.003	10	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	H(C[3]C[3,6,6]O[3]H)	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>}	H(C[3]C[3,6,6]O[3]H)	H(C[3]C[3,6,6]O[3]H)	115.0730	0.000	1	115.0078	0.003	10	115.0078	0.003	10	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:H[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6]H[3]N[6])(H[3]C[3,6])(H)2	H(C[3]C[3,6]H[3]H)	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>}	H(C[3]C[3,6]H[3]H)	H(C[3]C[3,6]H[3]H)	109.5310	0.000	1	109.5310	0.000	1	109.5310	0.000	1	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6,6]C[3,6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	114.9180	0.000	1	114.9180	0.000	1	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3x6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	115.0530	0.017	2	115.0530	0.000	2	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[4,6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	109.4700	0.000	1	109.4700	0.000	1	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[5,6,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	114.8200	0.000	1	114.8200	0.000	1	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	114.9900	0.000	1	114.9900	0.000	1	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[5a,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	114.9190	0.000	1	114.9190	0.000	1	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	114.9950	0.000	1	113.9630	5.012	5	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	115.0170	0.000	1	113.9630	5.012	5	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	114.9220	0.011	2	113.9630	5.012	5	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	109.9590	0.000	1	113.9630	5.012	5	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[6,6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	114.8940	0.000	1	114.8940	0.000	1	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	114.8180	0.000	1	115.5122	1.648	4	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	117.4360	0.000	1	115.5122	1.648	4	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	114.9450	0.000	1	115.5122	1.648	4	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	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>}	H(C[3]C[3,6]O[3]H)	H(C[3]C[3,6]O[3]H)	114.8500	0.000	1	115.5122	1.648	4	114.4695	3.580	17	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.7640	0.000	1	114.7640	0.000	1	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5,6]C[6a]O[3])(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.9370	0.000	1	114.9370	0.000	1	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.9150	0.000	1	114.9150	0.000	1	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.9640	0.000	1	114.9695	0.003	6	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.9870	0.000	1	114.9695	0.003	6	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.9210	0.038	2	114.9695	0.003	6	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	115.0120	0.076	2	114.9695	0.003	6	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.9303	0.018	3	114.9423	0.001	4	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.9780	0.000	1	114.9423	0.001	4	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.7980	8.387	3	114.7980	70.341	3	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.9327	0.045	4	114.9327	0.002	4	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	112.2635	3.961	2	112.2635	15.686	2	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[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>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.9540	0.000	1	114.9540	0.000	1	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.8946	0.076	8	114.8946	0.006	8	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.5985	2.168	20	114.5985	4.699	20	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	C[3](C[3]O[3]HH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	117.2833	1.079	4	117.2833	1.165	4	114.8740	5.328	55	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:2:1:1:	4:	4:	C[3]-4:S[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]S[3]CH)(S[3]C[3])(H)2	H(C[3]C[3]S[3]H)	H(C[3]C[3]S[3]H)	C[3](C[3]S[3]CH)(S[3]C[3])(H)2	H(C[3]C[3]S[3]H)	H(C[3]C[3]S[3]H)	114.1286	0.109	5	114.1286	0.012	5	114.1286	0.012	5	114.6964	3.978	103	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3,5]-4:N[3,5]-3:H-1:H-1:	C[3]-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	H(C[3]C[3,5]N[3,5]H)	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>}	H(C[3]C[3,5]N[3,5]H)	H(C[3]C[3,5]N[3,5]H)	114.8960	0.000	1	114.8723	0.005	3	114.8723	0.005	3	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3,5]-4:N[3,5]-3:H-1:H-1:	C[3]-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	H(C[3]C[3,5]N[3,5]H)	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>}	H(C[3]C[3,5]N[3,5]H)	H(C[3]C[3,5]N[3,5]H)	114.8605	0.091	2	114.8723	0.005	3	114.8723	0.005	3	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3,5]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]S)(H)2	H(C[3]C[3,5]N[3]H)	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>}	H(C[3]C[3,5]N[3]H)	H(C[3]C[3,5]N[3]H)	114.8620	0.000	1	114.8620	0.000	1	114.8530	0.000	2	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3,5]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5]2N[3])(N[3]C[3,5]S)(H)2	H(C[3]C[3,5]N[3]H)	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>}	H(C[3]C[3,5]N[3]H)	H(C[3]C[3,5]N[3]H)	114.8440	0.000	1	114.8440	0.000	1	114.8530	0.000	2	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3,6]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]H)(H)2{1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.7230	0.000	1	114.7230	0.000	1	114.7230	0.000	1	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6]N[3,6]H)	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>}	H(C[3]C[3,6]N[3,6]H)	H(C[3]C[3,6]N[3,6]H)	114.9860	0.000	1	114.9860	0.000	1	114.9547	0.007	6	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]N[3,6]C[6]C)(N[3,6]C[3,6]C[6])(H)2	H(C[3]C[3,6]N[3,6]H)	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>}	H(C[3]C[3,6]N[3,6]H)	H(C[3]C[3,6]N[3,6]H)	115.0710	0.000	1	115.0710	0.000	1	114.9547	0.007	6	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]N[3,6]C[6]H)(N[3,6]C[3,6]C[6])(H)2	H(C[3]C[3,6]N[3,6]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>}	H(C[3]C[3,6]N[3,6]H)	H(C[3]C[3,6]N[3,6]H)	114.9780	0.020	2	114.9780	0.000	2	114.9547	0.007	6	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3,6]-4:N[3,6]-3:H-1:H-1:	C[3]-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	H(C[3]C[3,6]N[3,6]H)	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>}	H(C[3]C[3,6]N[3,6]H)	H(C[3]C[3,6]N[3,6]H)	114.8575	0.028	2	114.8575	0.001	2	114.9547	0.007	6	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	116.0134	2.314	5	116.0134	5.356	5	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.5995	0.105	2	114.5995	0.011	2	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.1050	0.000	1	115.1050	0.000	1	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	111.0910	0.000	1	111.0910	0.000	1	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.5535	3.292	2	114.5535	10.835	2	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.1597	0.886	18	115.1597	0.785	18	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]N)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.5850	0.000	1	115.5850	0.000	1	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HS)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	123.7660	0.000	1	123.7660	0.000	1	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.0450	0.000	1	111.3217	10.399	3	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[5]C)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	109.4600	0.064	2	111.3217	10.399	3	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8880	0.000	1	114.8880	0.000	1	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.0330	0.000	1	115.0330	0.000	1	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	123.5630	0.000	1	123.5630	0.000	1	115.2498	7.690	37	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[3]H)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	119.0115	1.736	2	119.0115	3.014	2	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5]N[3]H)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	123.5690	0.000	1	123.5690	0.000	1	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6]N[3]C)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.7995	0.016	2	114.7995	0.000	2	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6]N[3]H)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.8750	0.000	1	114.8750	0.000	1	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]N[3]C)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.8950	0.051	2	114.8950	0.003	2	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	116.8540	0.000	1	116.8540	0.000	1	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	115.5368	2.581	12	115.5368	6.663	12	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(H)2	H(C[3]C[3]N[3]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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.8400	0.000	1	114.8400	0.000	1	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CC)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	115.0330	0.000	1	115.0330	0.000	1	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[3]CC)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CC)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.7940	0.000	1	114.7940	0.000	1	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.9322	0.201	5	114.9322	0.041	5	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]H)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	117.1820	3.203	2	117.1820	10.260	2	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.8874	2.771	10	114.8874	7.678	10	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]HH)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.9615	0.084	4	114.9615	0.007	4	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]HH)(N[3]C[3]S)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	116.9415	2.953	4	116.9415	8.720	4	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[3]HS)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](C[3]N[3]HS)(N[3]C[3]C)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.9660	0.000	1	114.9660	0.000	1	115.6859	6.040	50	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:O[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]O[3]Li)(O[3]C[3]Li)(H)2	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	C[3](C[3]C[6a]O[3]Li)(O[3]C[3]Li)(H)2{2|C<3>}	H(C[3]C[3]O[3]H)	H(C[3]C[3]O[3]H)	114.4500	0.000	1	114.4500	0.000	1	114.4500	0.000	1	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	C[3]-4:P[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]P[3]HH)(P[3]C[3]Mo)(H)2	H(C[3]C[3]P[3]H)	H(C[3]C[3]P[3]H)	C[3](C[3]P[3]HH)(P[3]C[3]Mo)(H)2	H(C[3]C[3]P[3]H)	H(C[3]C[3]P[3]H)	114.1080	0.080	3	114.1080	0.006	3	114.1080	0.006	3	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:3:1:1:	4:	4:	N[3,6]-4:C[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]C)(H)2	H(C[3]N[3,6]C[3]H)	H(C[3]N[3,6]C[3]H)	C[3](N[3,6]C[3]C[6]2)(C[3]N[3,6]C)(H)2{6|C<4>}	H(C[3]N[3,6]C[3]H)	H(C[3]N[3,6]C[3]H)	114.8470	0.011	2	114.8470	0.000	2	114.8470	0.000	2	115.3693	5.647	105	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	B[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](B[3]C[6a]2C[3])(C[3]B[3]HP)(H)2	H(C[3]B[3]C[3]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>}	H(C[3]B[3]C[3]H)	H(C[3]B[3]C[3]H)	114.4040	0.000	1	114.4040	0.000	1	114.4040	0.000	1	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	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	H(C[3]C[3,3,6]C[3,6]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>}	H(C[3]C[3,3,6]C[3,6]H)	H(C[3]C[3,3,6]C[3,6]H)	121.2840	2.249	2	117.1045	27.608	4	117.1045	27.608	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,3,6]-4:C[3,6]-4:H-1:H-1:	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	H(C[3]C[3,3,6]C[3,6]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>}	H(C[3]C[3,3,6]C[3,6]H)	H(C[3]C[3,3,6]C[3,6]H)	112.9250	2.810	2	117.1045	27.608	4	117.1045	27.608	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,3]2H)	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>}	H(C[3]C[3,3]2H)	H(C[3]C[3,3]2H)	114.8338	0.052	4	114.8338	0.003	4	113.3842	1.788	22	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,3]2H)	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>}	H(C[3]C[3,3]2H)	H(C[3]C[3,3]2H)	112.9475	1.205	17	112.9475	1.452	17	113.3842	1.788	22	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,3]Nb[3,3,3x6]C[3,3]H)2(H)2	H(C[3]C[3,3]2H)	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>}	H(C[3]C[3,3]2H)	H(C[3]C[3,3]2H)	115.0110	0.000	1	115.0110	0.000	1	113.3842	1.788	22	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,3]C[3]H)	H(C[3]C[3,3]C[3]H)	116.0493	0.292	4	116.0493	0.085	4	115.7896	1.888	25	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,3]C[3]H)	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>}	H(C[3]C[3,3]C[3]H)	H(C[3]C[3,3]C[3]H)	115.8566	1.831	8	115.8566	3.353	8	115.7896	1.888	25	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,3]C[3]H)	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>}	H(C[3]C[3,3]C[3]H)	H(C[3]C[3,3]C[3]H)	115.9698	0.529	4	115.7755	2.027	11	115.7896	1.888	25	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,3]C[3]H)	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>}	H(C[3]C[3,3]C[3]H)	H(C[3]C[3,3]C[3]H)	115.6644	1.789	7	115.7755	2.027	11	115.7896	1.888	25	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,3]C[3]H)	H(C[3]C[3,3]C[3]H)	115.0805	0.049	2	115.0805	0.002	2	115.7896	1.888	25	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4,6]-4:C[3,6]-4:H-1:H-1:	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	H(C[3]C[3,4,6]C[3,6]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>}	H(C[3]C[3,4,6]C[3,6]H)	H(C[3]C[3,4,6]C[3,6]H)	114.9675	0.064	2	114.9675	0.004	2	114.9675	0.004	2	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	H(C[3]C[3,4]2H)	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>}	H(C[3]C[3,4]2H)	H(C[3]C[3,4]2H)	109.4730	0.043	4	110.5038	5.314	5	111.6877	7.631	7	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2Br)(H)2	H(C[3]C[3,4]2H)	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>}	H(C[3]C[3,4]2H)	H(C[3]C[3,4]2H)	114.6270	0.000	1	110.5038	5.314	5	111.6877	7.631	7	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]2C[6a])(C[3,4]C[3,4]2H)(H)2	H(C[3]C[3,4]2H)	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>}	H(C[3]C[3,4]2H)	H(C[3]C[3,4]2H)	114.6570	0.000	1	114.6570	0.000	1	111.6877	7.631	7	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3,4]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,4]2H)	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>}	H(C[3]C[3,4]2H)	H(C[3]C[3,4]2H)	114.6380	0.000	1	114.6380	0.000	1	111.6877	7.631	7	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	115.0460	0.041	3	115.0460	0.002	3	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9667	0.039	4	114.9230	0.004	7	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.8425	0.039	2	114.9230	0.004	7	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9090	0.000	1	114.9230	0.004	7	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9688	0.058	8	114.9369	0.004	19	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9133	0.046	3	114.9369	0.004	19	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9735	0.035	2	114.9369	0.004	19	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.8942	0.053	6	114.9369	0.004	19	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.8310	0.000	1	114.8310	0.000	1	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.8980	0.075	2	114.8907	2.567	4	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.8835	2.774	2	114.8907	2.567	4	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]Cl2)(H)2	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9000	0.000	1	114.9000	0.000	1	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,4]C[3]C[4]N[4])(C[3]C[3,4]FF)(H)2	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	115.1000	0.000	1	115.1000	0.000	1	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9220	0.023	3	114.9220	0.001	3	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9210	0.040	4	114.9210	0.002	4	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9620	0.000	1	114.9680	0.000	2	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9740	0.000	1	114.9680	0.000	2	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9015	0.132	2	114.8758	0.007	5	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.8587	0.057	3	114.8758	0.007	5	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9637	0.048	3	114.9367	0.005	6	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,4]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.9097	0.086	3	114.9367	0.005	6	114.9318	0.145	56	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,5,6]-4:C[3,5,5,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,5,6]C[3,5,5,6]C[5,6]2)2(H)2	H(C[3]C[3,5,5,6]2H)	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>}	H(C[3]C[3,5,5,6]2H)	H(C[3]C[3,5,5,6]2H)	115.0580	0.000	1	115.0580	0.000	1	115.0580	0.000	1	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,5,5,6]C[3]H)	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>}	H(C[3]C[3,5,5,6]C[3]H)	H(C[3]C[3,5,5,6]C[3]H)	114.9775	0.008	2	114.9775	0.000	2	114.9772	0.001	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,5,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,5,5,6]C[3]H)	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>}	H(C[3]C[3,5,5,6]C[3]H)	H(C[3]C[3,5,5,6]C[3]H)	114.9770	0.040	2	114.9770	0.002	2	114.9772	0.001	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,5]C[3,5]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>}	H(C[3]C[3,5,5]C[3,5]H)	H(C[3]C[3,5,5]C[3,5]H)	114.8810	0.000	1	114.8245	0.006	2	114.8038	0.003	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,5]C[3,5]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>}	H(C[3]C[3,5,5]C[3,5]H)	H(C[3]C[3,5,5]C[3,5]H)	114.7680	0.000	1	114.8245	0.006	2	114.8038	0.003	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,5]C[3,5]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]Si)(H)2{2|C<4>,2|N<3>,4|H<1>}	H(C[3]C[3,5,5]C[3,5]H)	H(C[3]C[3,5,5]C[3,5]H)	114.7670	0.000	1	114.7670	0.000	1	114.8038	0.003	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,5]C[3,5]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>}	H(C[3]C[3,5,5]C[3,5]H)	H(C[3]C[3,5,5]C[3,5]H)	114.7990	0.000	1	114.7990	0.000	1	114.8038	0.003	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,5,5]C[3]H)	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>}	H(C[3]C[3,5,5]C[3]H)	H(C[3]C[3,5,5]C[3]H)	114.9240	0.000	1	114.9240	0.000	1	114.9702	0.004	11	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,5,5]C[3]H)	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>}	H(C[3]C[3,5,5]C[3]H)	H(C[3]C[3,5,5]C[3]H)	114.9784	0.071	8	114.9748	0.004	10	114.9702	0.004	11	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,5]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,5,5]C[3]H)	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>}	H(C[3]C[3,5,5]C[3]H)	H(C[3]C[3,5,5]C[3]H)	114.9605	0.059	2	114.9748	0.004	10	114.9702	0.004	11	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	H(C[3]C[3,5,6]2H)	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>}	H(C[3]C[3,5,6]2H)	H(C[3]C[3,5,6]2H)	114.8990	0.000	1	114.8587	0.001	3	113.9596	6.642	9	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(H)2	H(C[3]C[3,5,6]2H)	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>}	H(C[3]C[3,5,6]2H)	H(C[3]C[3,5,6]2H)	114.8385	0.001	2	114.8587	0.001	3	113.9596	6.642	9	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,6]2H)	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>}	H(C[3]C[3,5,6]2H)	H(C[3]C[3,5,6]2H)	114.8940	0.000	1	112.2710	20.133	3	113.9596	6.642	9	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,6]2H)	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>}	H(C[3]C[3,5,6]2H)	H(C[3]C[3,5,6]2H)	110.9595	5.472	2	112.2710	20.133	3	113.9596	6.642	9	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,6]2H)	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>}	H(C[3]C[3,5,6]2H)	H(C[3]C[3,5,6]2H)	114.8590	0.000	1	114.8590	0.000	1	113.9596	6.642	9	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5,6]2H)	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>}	H(C[3]C[3,5,6]2H)	H(C[3]C[3,5,6]2H)	114.6940	0.064	2	114.6940	0.004	2	113.9596	6.642	9	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3]-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[6])(H)2	H(C[3]C[3,5,6]C[3,5]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]C[6])(H)2{1|H<1>,2|C<4>,2|O<1>,3|C<3>}	H(C[3]C[3,5,6]C[3,5]H)	H(C[3]C[3,5,6]C[3,5]H)	114.5440	0.000	1	114.5440	0.000	1	115.6647	6.570	15	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,6]C[3,5]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>}	H(C[3]C[3,5,6]C[3,5]H)	H(C[3]C[3,5,6]C[3,5]H)	114.8610	0.000	1	115.6956	8.291	11	115.6647	6.570	15	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,6]C[3,5]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>}	H(C[3]C[3,5,6]C[3,5]H)	H(C[3]C[3,5,6]C[3,5]H)	114.7655	0.071	2	115.6956	8.291	11	115.6647	6.570	15	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,6]C[3,5]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>}	H(C[3]C[3,5,6]C[3,5]H)	H(C[3]C[3,5,6]C[3,5]H)	114.9030	0.000	1	115.6956	8.291	11	115.6647	6.570	15	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,6]C[3,5]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>}	H(C[3]C[3,5,6]C[3,5]H)	H(C[3]C[3,5,6]C[3,5]H)	114.7290	0.000	1	115.6956	8.291	11	115.6647	6.570	15	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5,6]C[3,5]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>}	H(C[3]C[3,5,6]C[3,5]H)	H(C[3]C[3,5,6]C[3,5]H)	116.4380	3.889	6	115.6956	8.291	11	115.6647	6.570	15	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5,6]C[3,5]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>}	H(C[3]C[3,5,6]C[3,5]H)	H(C[3]C[3,5,6]C[3,5]H)	118.1750	0.000	1	118.1750	0.000	1	115.6647	6.570	15	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5,6]C[3,5]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>}	H(C[3]C[3,5,6]C[3,5]H)	H(C[3]C[3,5,6]C[3,5]H)	114.7600	0.000	1	114.7600	0.000	1	115.6647	6.570	15	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,5]-4:H-1:H-1:	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	H(C[3]C[3,5,6]C[3,5]H)	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>}	H(C[3]C[3,5,6]C[3,5]H)	H(C[3]C[3,5,6]C[3,5]H)	114.8400	0.000	1	114.8400	0.000	1	115.6647	6.570	15	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3,6]-4:H-1:H-1:	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	H(C[3]C[3,5,6]C[3,6]H)	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>}	H(C[3]C[3,5,6]C[3,6]H)	H(C[3]C[3,5,6]C[3,6]H)	115.0710	0.000	1	115.0710	0.000	1	115.0710	0.000	1	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	H(C[3]C[3,5,6]C[3]H)	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>}	H(C[3]C[3,5,6]C[3]H)	H(C[3]C[3,5,6]C[3]H)	114.9310	0.004	2	114.9297	0.000	4	114.9297	0.000	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5,6]C[5,5,6]C[5,6]C[3])(C[3]C[3,5,6]HH)(H)2	H(C[3]C[3,5,6]C[3]H)	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>}	H(C[3]C[3,5,6]C[3]H)	H(C[3]C[3,5,6]C[3]H)	114.9285	0.019	2	114.9297	0.000	4	114.9297	0.000	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5,6]C[3,5]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>}	H(C[3]C[3,5,6]C[3,5]H)	H(C[3]C[3,5,6]C[3,5]H)	115.0950	0.000	1	115.0950	0.000	1	115.0950	0.000	1	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8410	0.000	1	114.8410	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7350	0.000	1	112.2635	12.217	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	109.7920	0.000	1	112.2635	12.217	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.9225	0.040	2	114.9225	0.002	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8695	0.016	2	114.8695	0.000	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7660	0.000	1	114.7660	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8443	0.076	4	114.8132	0.006	6	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7510	0.049	2	114.8132	0.006	6	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	120.2190	0.000	1	118.0935	9.036	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	115.9680	0.000	1	118.0935	9.036	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	115.0990	0.000	1	115.0990	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	121.8870	9.839	2	121.8870	96.800	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	109.5120	0.000	1	109.5120	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8622	0.029	4	114.8622	0.001	4	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.9270	0.034	2	114.5985	0.816	14	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8532	0.068	9	114.5985	0.816	14	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.6855	0.066	2	114.5985	0.816	14	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	111.4750	0.000	1	114.5985	0.816	14	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]H)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7770	0.000	1	114.7770	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.9820	0.000	1	114.9820	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	112.9430	8.010	2	112.9430	64.162	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]2O)(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.9705	0.049	2	114.9705	0.002	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	109.4180	0.000	1	109.4180	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8695	0.101	2	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8530	0.000	1	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.9010	0.000	1	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8090	0.000	1	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	111.8875	4.252	2	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8130	0.000	1	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7820	0.000	1	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8740	0.000	1	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7690	0.000	1	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7510	0.062	2	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7310	0.041	2	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	116.1205	1.681	2	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8720	0.000	1	114.6329	2.407	18	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	127.9290	0.000	1	123.5525	38.308	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	119.1760	0.000	1	123.5525	38.308	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7940	0.000	1	114.8600	0.003	3	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]C)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8930	0.000	2	114.8600	0.003	3	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8770	0.000	1	114.8970	0.001	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.9170	0.000	1	114.8970	0.001	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	116.2425	3.276	2	116.2425	10.732	2	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7200	0.000	1	114.7200	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.9740	0.000	1	114.1791	3.754	8	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8250	0.000	1	114.1791	3.754	8	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.9270	0.000	1	114.1791	3.754	8	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7100	0.000	1	114.1791	3.754	8	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8810	0.000	1	114.1791	3.754	8	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	109.3880	0.000	1	114.1791	3.754	8	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8310	0.000	1	114.1791	3.754	8	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]C[5]H)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8970	0.000	1	114.1791	3.754	8	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7910	0.085	4	114.7910	0.007	4	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8600	0.000	1	114.8187	0.001	3	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7980	0.014	2	114.8187	0.001	3	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.7710	0.000	1	114.7710	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	116.2580	0.000	1	115.8770	1.510	5	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8440	0.000	1	115.8770	1.510	5	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	117.8130	0.000	1	115.8770	1.510	5	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8780	0.000	1	115.8770	1.510	5	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	115.5920	0.000	1	115.8770	1.510	5	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3,5]N[5]C)2(H)2	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	114.8710	0.000	1	114.8710	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]2H)	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>}	H(C[3]C[3,5]2H)	H(C[3]C[3,5]2H)	113.2540	0.000	1	113.2540	0.000	1	114.9730	7.170	96	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,5]C[3]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>,1|O<2>,2|C<3>,2|C<4>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	115.0380	0.000	1	114.9323	0.009	3	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,5]C[3]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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.8795	0.023	2	114.9323	0.009	3	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9530	0.082	2	114.9950	0.005	5	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	115.0230	0.065	3	114.9950	0.005	5	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,5]C[3]H)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.8337	0.022	3	114.8337	0.001	3	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,5]C[3]H)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9417	0.110	3	114.9417	0.012	3	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.8130	0.047	2	114.9703	0.216	17	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.8890	0.191	2	114.9703	0.216	17	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	115.4315	1.546	2	114.9703	0.216	17	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.8740	0.000	1	114.9703	0.216	17	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.8595	0.145	2	114.9703	0.216	17	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.8735	0.107	2	114.9703	0.216	17	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.7680	0.013	2	114.9703	0.216	17	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9100	0.000	1	114.9703	0.216	17	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9360	0.106	2	114.9703	0.216	17	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	115.5700	0.000	1	114.9703	0.216	17	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]Cl2)(H)2	H(C[3]C[3,5]C[3]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]Cl2)(H)2{1|N<3>,2|C<3>,2|H<1>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.3900	0.000	1	114.3900	0.000	1	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9035	0.071	2	114.9035	0.005	2	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CC)(H)2	H(C[3]C[3,5]C[3]H)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.7130	0.000	1	114.7130	0.000	1	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]FF)(H)2	H(C[3]C[3,5]C[3]H)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	115.0483	0.109	3	115.0483	0.012	3	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9712	0.061	4	114.0348	2.638	6	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	112.1620	1.629	2	114.0348	2.638	6	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]FF)(H)2	H(C[3]C[3,5]C[3]H)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	115.0650	0.000	1	115.0650	0.000	1	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[4,5]C[3]C[5])(C[3]C[3,5]HH)(H)2	H(C[3]C[3,5]C[3]H)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.8990	0.000	1	114.8990	0.000	1	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.8890	0.000	1	114.8890	0.000	1	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	115.9605	0.619	2	115.5998	0.782	4	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	115.2390	1.201	2	115.5998	0.782	4	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]FF)(H)2	H(C[3]C[3,5]C[3]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]FF)(H)2{1|H<1>,1|O<2>,2|C<4>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9680	0.000	1	114.9680	0.000	1	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9570	0.000	1	114.9570	0.000	1	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.7840	0.000	1	114.7840	0.000	1	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9608	0.064	6	114.9608	0.004	6	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.7755	0.015	2	114.7755	0.000	2	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	112.9059	2.738	11	112.9059	7.496	11	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(H)2	H(C[3]C[3,5]C[3]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]CC)(H)2{1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.4495	0.077	2	114.4495	0.006	2	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.6565	0.081	6	114.6565	0.007	6	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(H)2	H(C[3]C[3,5]C[3]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]C)(H)2{1|N<3>,1|O<1>,4|C<3>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.6390	0.137	2	114.6390	0.019	2	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	H(C[3]C[3,5]C[3]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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.5040	0.000	1	114.4006	0.310	5	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(H)2	H(C[3]C[3,5]C[3]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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.3748	0.639	4	114.4006	0.310	5	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9120	0.109	2	114.7881	0.008	10	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.7225	0.029	2	114.7881	0.008	10	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.7755	0.122	2	114.7881	0.008	10	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.7653	0.026	4	114.7881	0.008	10	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,5]C[3]H)	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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.9240	0.054	2	114.9240	0.003	2	114.6095	1.415	100	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:N[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]N[3,5]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>}	H(C[3]C[3,5]N[3,5]H)	H(C[3]C[3,5]N[3,5]H)	114.7540	0.000	1	114.7540	0.000	1	114.8015	0.005	2	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,5]-4:N[3,5]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,5]N[3,5]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>}	H(C[3]C[3,5]N[3,5]H)	H(C[3]C[3,5]N[3,5]H)	114.8490	0.000	1	114.8490	0.000	1	114.8015	0.005	2	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(H)2	H(C[3]C[3,6,6]2H)	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>}	H(C[3]C[3,6,6]2H)	H(C[3]C[3,6,6]2H)	114.9097	0.074	3	114.9097	0.005	3	114.8240	0.004	18	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,6,6]2H)	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>}	H(C[3]C[3,6,6]2H)	H(C[3]C[3,6,6]2H)	114.7830	0.000	1	114.7830	0.000	1	114.8240	0.004	18	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	H(C[3]C[3,6,6]2H)	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>}	H(C[3]C[3,6,6]2H)	H(C[3]C[3,6,6]2H)	114.7490	0.000	1	114.7950	0.002	12	114.8240	0.004	18	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	H(C[3]C[3,6,6]2H)	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>}	H(C[3]C[3,6,6]2H)	H(C[3]C[3,6,6]2H)	114.7900	0.006	2	114.7950	0.002	12	114.8240	0.004	18	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6,6]C[3,6,6]C[6,6]C[6])2(H)2	H(C[3]C[3,6,6]2H)	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>}	H(C[3]C[3,6,6]2H)	H(C[3]C[3,6,6]2H)	114.8012	0.044	9	114.7950	0.002	12	114.8240	0.004	18	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6,6]-4:C[3,6,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6,6]2H)	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>}	H(C[3]C[3,6,6]2H)	H(C[3]C[3,6,6]2H)	114.8900	0.040	2	114.8900	0.002	2	114.8240	0.004	18	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,6,6]C[3,6]H)	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>}	H(C[3]C[3,6,6]C[3,6]H)	H(C[3]C[3,6,6]C[3,6]H)	123.5300	0.000	1	123.5300	0.000	1	117.7230	25.293	3	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,6,6]C[3,6]H)	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>}	H(C[3]C[3,6,6]C[3,6]H)	H(C[3]C[3,6,6]C[3,6]H)	114.7790	0.000	1	114.7790	0.000	1	117.7230	25.293	3	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6,6]-4:C[3,6]-4:H-1:H-1:	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	H(C[3]C[3,6,6]C[3,6]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>}	H(C[3]C[3,6,6]C[3,6]H)	H(C[3]C[3,6,6]C[3,6]H)	114.8600	0.000	1	114.8600	0.000	1	117.7230	25.293	3	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8270	0.000	1	114.8270	0.000	1	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6,6]H)2(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8850	0.000	1	114.8850	0.000	1	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.7300	0.055	2	114.7623	0.005	3	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8270	0.000	1	114.7623	0.005	3	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.6490	0.000	1	114.8212	0.016	4	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.9370	0.000	1	114.8212	0.016	4	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8060	0.000	1	114.8212	0.016	4	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8930	0.000	1	114.8212	0.016	4	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]S)(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8650	0.000	1	114.8650	0.000	1	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8340	0.000	1	114.8340	0.000	1	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.7460	0.000	1	114.7460	0.000	1	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8540	0.000	1	114.8540	0.000	1	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8620	0.000	1	114.7785	0.014	2	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]C)2(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.6950	0.000	1	114.7785	0.014	2	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]I)(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8230	0.064	4	114.8230	0.004	4	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]N)(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8460	0.000	1	114.8460	0.000	1	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]C[6]S)(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8790	0.000	1	114.8790	0.000	1	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3,6]C[6]H)2(H)2	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8690	0.000	1	114.8690	0.000	1	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8440	0.000	2	114.8440	0.000	2	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,6]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]C)(H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.7110	0.000	1	114.7905	0.013	2	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,6]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]C)(H)2{1|N<3>,3|C<3>,4|H<1>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8700	0.000	1	114.7905	0.013	2	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,6]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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8150	0.000	1	114.8580	0.004	2	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-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	H(C[3]C[3,6]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>,3|C<3>,3|H<1>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.9010	0.000	1	114.8580	0.004	2	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.7472	0.065	5	114.7472	0.004	5	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6]2H)	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>}	H(C[3]C[3,6]2H)	H(C[3]C[3,6]2H)	114.8260	0.000	1	114.8260	0.000	1	114.8110	0.005	34	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,6]C[3]H)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.9670	0.072	3	114.9544	0.003	7	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,6]C[3]H)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.9450	0.043	4	114.9544	0.003	7	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	H(C[3]C[3,6]C[3]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]CC)(H)2{1|C<3>,2|C<4>,3|H<1>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.7740	0.000	1	114.8088	0.007	8	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	H(C[3]C[3,6]C[3]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]CC)(H)2{1|C<4>,2|C<3>,3|H<1>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.9380	0.000	1	114.8088	0.007	8	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CC)(H)2	H(C[3]C[3,6]C[3]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]CC)(H)2{3|C<4>,3|H<1>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.7930	0.074	6	114.8088	0.007	8	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.6240	0.000	1	114.6240	0.000	1	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]Cl2)(H)2	H(C[3]C[3,6]C[3]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]Cl2)(H)2{2|C<4>,4|H<1>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.8940	0.000	1	114.8940	0.000	1	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	119.3710	6.662	2	115.7724	8.538	10	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.6540	0.000	1	115.7724	8.538	10	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.8897	0.088	3	115.7724	8.538	10	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.9115	0.105	2	115.7724	8.538	10	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.9180	0.006	2	115.7724	8.538	10	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.7765	0.080	2	114.7765	0.006	2	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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[3]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	107.5710	0.000	1	107.5710	0.000	1	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	118.5610	0.000	1	115.5715	17.874	2	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	112.5820	0.000	1	115.5715	17.874	2	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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[3]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.7810	0.000	1	114.7810	0.000	1	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.9260	0.047	2	114.9260	0.002	2	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.9320	0.000	1	114.9320	0.000	1	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.9355	0.046	2	114.9355	0.002	2	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.8295	0.105	2	114.8295	0.011	2	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,6]C[3]H)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.8465	0.107	4	114.8465	0.011	4	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]CC)(H)2	H(C[3]C[3,6]C[3]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]CC)(H)2{1|C<4>,1|O<1>,2|C<3>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.4850	0.000	1	114.4850	0.000	1	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	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	H(C[3]C[3,6]C[3]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.4600	0.000	1	114.4600	0.000	1	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,6]C[3]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]HH)(H)2{1|H<1>,1|N<3>,3|C<3>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.8770	0.078	4	114.8438	0.006	6	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,6]C[3]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]HH)(H)2{1|N<3>,1|O<1>,2|C<3>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.7775	0.008	2	114.8438	0.006	6	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.8950	0.000	1	114.8950	0.000	1	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,6]C[3]H)	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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.8720	0.000	1	114.8720	0.000	1	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,6]C[3]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.6550	0.000	1	114.6550	0.000	1	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,6]C[3]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]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.8270	0.081	2	114.8277	0.003	3	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3,6]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3,6]C[3]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]HH)(H)2{1|C<4>,3|C<3>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.8290	0.000	1	114.8277	0.003	3	114.8975	2.768	58	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,3]C[3]H)	H(C[3]C[3,3]C[3]H)	115.0620	0.000	1	115.0021	0.002	7	115.0032	0.001	10	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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)	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>}	H(C[3]C[3,3]C[3]H)	H(C[3]C[3,3]C[3]H)	114.9922	0.037	6	115.0021	0.002	7	115.0032	0.001	10	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3,3]N[5]C)(C[3,3]C[3]3)(H)2	H(C[3]C[3,3]C[3]H)	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>}	H(C[3]C[3,3]C[3]H)	H(C[3]C[3,3]C[3]H)	115.0370	0.000	1	115.0370	0.000	1	115.0032	0.001	10	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3,3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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]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>}	H(C[3]C[3,3]C[3]H)	H(C[3]C[3,3]C[3]H)	114.9900	0.016	2	114.9900	0.000	2	115.0032	0.001	10	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3,4]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3,4]C[6a]C)(C[3,4]C[3]C[4]2)(H)2	H(C[3]C[3,4]C[3]H)	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>}	H(C[3]C[3,4]C[3]H)	H(C[3]C[3,4]C[3]H)	114.7690	0.000	1	114.7690	0.000	1	114.7690	0.000	1	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3,5]-4:H-1:H-1:	C[3]-4:	C[3]-4:	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[3]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>}	H(C[3]C[3,5]C[3]H)	H(C[3]C[3,5]C[3]H)	114.8240	0.000	1	114.8240	0.000	1	114.8240	0.000	1	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	H(C[3]C[3,6]C[3]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.6530	0.000	1	114.6273	0.001	3	114.6255	0.001	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	H(C[3]C[3,6]C[3]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.6340	0.000	1	114.6273	0.001	3	114.6255	0.001	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(H)2	H(C[3]C[3,6]C[3]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.5950	0.000	1	114.6273	0.001	3	114.6255	0.001	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3,6]-4:H-1:H-1:	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	H(C[3]C[3,6]C[3]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>}	H(C[3]C[3,6]C[3]H)	H(C[3]C[3,6]C[3]H)	114.6200	0.000	1	114.6200	0.000	1	114.6255	0.001	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9098	0.237	4	114.9098	0.056	4	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]B[5]C[3]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7660	0.018	2	114.7660	0.000	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3,5]C[3]H)(C[3]C[6a]C[3]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7620	0.000	1	114.7620	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3,6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8880	0.000	1	114.8880	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8095	0.073	2	114.8095	0.005	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.4750	1.121	2	114.2521	2.780	10	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]2H)(C[3]C[3]HH)(H)2{3|C<4>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	113.9464	1.691	8	114.2521	2.780	10	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.7965	0.681	6	115.5063	0.480	9	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]2O)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9260	0.049	3	115.5063	0.480	9	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]2Pt)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]2Pt)(C[3]C[3]HH)(H)2{2|C<4>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.0020	0.047	2	115.0020	0.002	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]Br2)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9062	0.122	6	114.9062	0.015	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]BrH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8900	0.000	1	114.8900	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]BrS)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7820	0.000	1	114.7820	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9430	0.605	9	114.9430	0.366	9	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CP)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6420	0.000	1	114.6420	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7732	0.077	40	114.7732	0.006	40	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HI)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9650	0.000	1	114.9650	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8720	0.000	1	114.8720	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]HO)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	117.4520	0.000	1	117.4520	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]NO)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	111.5350	0.000	1	111.5350	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CC)2(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CC)2(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	116.5990	2.527	2	116.5990	6.387	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CF)(C[3]C[3]CN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7060	0.000	1	114.7060	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CF)(C[3]C[3]FF)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9613	0.026	4	114.9613	0.001	4	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.3670	0.438	3	114.3670	0.192	3	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CO)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8557	0.053	3	114.8557	0.003	3	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]CS)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	113.1983	3.040	3	113.1983	9.244	3	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]FF)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	118.7425	1.592	2	118.7425	2.534	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6853	2.137	322	114.6853	4.565	322	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8850	0.000	1	114.8850	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.5382	1.160	6	115.5382	1.345	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7560	0.000	1	114.7560	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)(C[3]C[3]NN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6850	0.000	1	114.6850	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CH)2(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9665	0.755	26	114.9665	0.570	26	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CI)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7505	0.202	2	114.7505	0.041	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8414	0.058	29	114.8414	0.003	29	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8867	0.039	6	114.8867	0.002	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CO)2(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CO)2(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	109.4180	0.000	1	109.4180	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]FH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7840	0.000	1	114.7840	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]CS)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8694	0.048	7	114.8694	0.002	7	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8790	0.034	2	110.4532	12.090	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[4]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	108.2403	0.749	4	110.4532	12.090	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]2)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6972	0.064	4	114.6972	0.004	4	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6723	0.062	3	114.7943	0.021	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9163	0.058	3	114.7943	0.021	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8570	0.007	2	114.8402	0.004	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8655	0.053	2	114.8402	0.004	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7980	0.107	2	114.8402	0.004	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]C)(C[3]C[3]HP)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8720	0.000	1	114.8720	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	118.5597	5.125	3	118.5597	26.261	3	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8235	0.028	2	114.8235	0.001	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9310	0.000	1	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9066	0.134	5	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8685	0.062	2	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8710	0.000	1	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8910	0.141	2	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9090	0.000	1	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9265	0.080	2	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8085	0.039	2	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8155	0.009	2	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	111.4055	2.686	6	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8250	0.000	1	114.0449	3.800	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[5]N)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8935	0.112	2	114.8935	0.013	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]Br)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8400	0.010	2	114.8400	0.000	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]Br2)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	109.4920	0.000	1	109.4920	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]C)(C[3]C[3]Cl2)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	112.1530	3.787	2	112.1530	14.343	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8858	0.027	4	114.8733	0.005	17	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8645	0.016	2	114.8733	0.005	17	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7670	0.052	2	114.8733	0.005	17	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8805	0.013	2	114.8733	0.005	17	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9480	0.062	2	114.8733	0.005	17	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8480	0.038	2	114.8733	0.005	17	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.0190	0.000	1	114.8733	0.005	17	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]C[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8340	0.116	2	114.8733	0.005	17	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	113.3650	2.175	2	113.3650	4.731	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	118.7360	5.039	2	118.7360	25.390	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]ClH)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.0100	0.000	1	115.0100	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	113.7715	2.206	6	114.2406	7.440	15	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]3)(H)2{6|C<4>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.5533	3.115	9	114.2406	7.440	15	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9889	0.817	140	114.9889	0.667	140	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HP)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.5613	0.872	3	115.5613	0.760	3	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8855	0.039	2	114.8855	0.002	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]HO)(C[3]C[3]HS)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8650	0.000	1	114.8650	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8960	0.000	1	114.8555	0.003	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8150	0.000	1	114.8555	0.003	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8757	0.101	3	115.3988	2.247	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.5877	1.742	18	115.3988	2.247	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9407	0.050	4	115.3988	2.247	25	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9425	0.026	4	114.9400	0.006	40	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9406	0.086	34	114.9400	0.006	40	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]N[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9250	0.025	2	114.9400	0.006	40	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]PtC)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[3]PtC)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.0140	0.054	3	115.0140	0.003	3	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[3]S[6]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8525	0.074	2	114.8525	0.006	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5,5]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9435	0.026	2	114.9435	0.001	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.5710	0.000	1	114.5710	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]ClH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8940	0.000	1	114.8940	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8522	0.047	4	115.8018	3.731	49	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8250	0.089	7	115.8018	3.731	49	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	116.7065	2.946	4	115.8018	3.731	49	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8215	0.006	2	115.8018	3.731	49	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	116.7716	2.387	18	115.8018	3.731	49	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.9982	2.226	4	115.8018	3.731	49	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8900	0.000	1	115.8018	3.731	49	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8736	0.131	9	115.8018	3.731	49	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]C)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.5900	0.000	1	114.5900	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	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	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7170	0.000	1	114.7170	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9070	0.059	2	114.9130	0.002	4	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6,6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9190	0.059	2	114.9130	0.002	4	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(H)2{4|C<3>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6270	0.000	1	114.6270	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(H)2{4|C<3>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	118.4470	0.000	1	118.4470	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	112.9850	4.971	2	112.9850	24.710	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]Cl2)(H)2{4|C<3>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7865	0.175	2	114.7865	0.031	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]FF)(H)2{4|C<3>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	116.1350	0.000	1	116.1350	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]2C[3])(C[3]C[6a]C[3]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.6750	0.000	1	115.6750	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]B[5]C[3])(C[3]C[3]SeC)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7140	0.000	1	114.7140	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]B[5]C[3])(C[3]C[6a]C[3]C)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.5430	0.000	1	114.5430	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Br2)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8310	0.035	2	114.8310	0.001	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]2)(C[3]C[3]Cl2)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9167	0.111	6	114.9167	0.012	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]B[5]C[3]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7310	0.000	1	114.7310	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]BrC)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7875	0.054	2	114.7875	0.003	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6822	0.058	8	114.6822	0.003	8	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6900	0.000	1	114.6575	0.012	19	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6557	0.115	18	114.6575	0.012	19	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CN)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7150	0.072	2	114.7150	0.005	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CP)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6645	0.080	2	114.6645	0.006	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	119.4150	0.000	1	119.4150	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]Cl2)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	109.4677	0.031	3	109.4677	0.001	3	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8376	0.080	9	114.8376	0.006	9	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HI)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8757	0.013	3	114.8757	0.000	3	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HN)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8180	0.042	2	114.8180	0.002	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.3280	1.107	6	115.3280	1.225	6	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]NP)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7090	0.037	4	114.7090	0.001	4	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]SiH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7310	0.000	1	114.7310	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6450	0.000	1	115.2702	5.056	13	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.3222	2.340	12	115.2702	5.056	13	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]N)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7050	0.000	1	114.7050	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]C)2(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]C)2(H)2{4|C<3>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.5880	0.011	2	114.5880	0.000	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]B[5]C[3]C)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7900	0.000	1	114.7900	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]3)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	116.0250	0.000	1	116.0250	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8910	0.083	9	114.8910	0.007	9	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8490	0.880	30	114.8490	0.774	30	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	112.4890	0.000	1	114.9586	1.697	27	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.0536	1.229	26	114.9586	1.697	27	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6318	0.490	5	114.6318	0.240	5	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CP)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	108.0250	0.000	1	108.0250	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9440	0.000	1	114.8775	0.040	4	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7185	0.049	2	114.8775	0.040	4	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C[6]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.1290	0.000	1	114.8775	0.040	4	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]ClH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8730	0.000	1	114.8730	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.3281	1.849	13	114.6356	2.401	62	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8415	0.068	6	114.6356	2.401	62	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	113.5993	2.340	9	114.6356	2.401	62	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8290	0.108	4	114.6356	2.401	62	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.0596	1.380	25	114.6356	2.401	62	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7786	0.054	5	114.6356	2.401	62	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HP)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8145	0.023	2	114.8145	0.001	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9215	0.269	2	114.9215	0.073	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[6]H)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8440	0.000	1	114.8440	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]H)2(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]H)2(H)2{4|C<3>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8030	0.136	2	114.8030	0.018	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]P)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9337	1.848	3	114.9337	3.416	3	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]Si)(C[3]C[6a]C[3]C)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.4800	0.000	1	114.4800	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[5a]C[3]C)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8280	0.075	4	114.8280	0.006	4	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	117.1180	0.000	2	117.1180	0.000	2	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.4505	1.009	2	114.7489	0.186	8	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8483	0.095	6	114.7489	0.186	8	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CC)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7640	0.000	1	114.7640	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]CH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.9140	0.000	1	114.9140	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]FH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8850	0.000	1	114.8850	0.000	1	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	115.2045	0.870	104	115.2045	0.758	104	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.8025	0.319	2	114.7014	1.480	8	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7905	0.146	2	114.7014	1.480	8	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]Nb[3,3x6]C[3]H)(C[3]C[3]HH)(H)2	H(C[3]C[3]2H)	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>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.6063	1.841	4	114.7014	1.480	8	114.8496	2.582	1266	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:N[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]CuH)(H)2	H(C[3]C[3]N[3]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>}	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.8460	0.024	4	114.8460	0.001	4	114.8460	0.001	4	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:P[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]P[3]H)(P[3]C[3]FeC)(H)2	H(C[3]C[3]P[3]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>}	H(C[3]C[3]P[3]H)	H(C[3]C[3]P[3]H)	114.0760	0.000	1	114.0760	0.000	1	114.1350	0.009	5	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:P[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]P[3]HH)(P[3]C[3]PW)(H)2	H(C[3]C[3]P[3]H)	H(C[3]C[3]P[3]H)	C[3](C[3]P[3]HH)(P[3]C[3]PW)(H)2	H(C[3]C[3]P[3]H)	H(C[3]C[3]P[3]H)	114.1497	0.102	4	114.1497	0.010	4	114.1350	0.009	5	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	H(C[3]Si[3]C[3]H)	H(C[3]Si[3]C[3]H)	C[3](C[3]Si[3]HH)(Si[3]C[3]CN)(H)2	H(C[3]Si[3]C[3]H)	H(C[3]Si[3]C[3]H)	114.3430	0.061	2	114.3430	0.004	2	114.2640	0.021	3	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	C[3]-4:Si[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	H(C[3]Si[3]C[3]H)	H(C[3]Si[3]C[3]H)	C[3](C[3]Si[3]SiH)(Si[3]C[3]CC)(H)2	H(C[3]Si[3]C[3]H)	H(C[3]Si[3]C[3]H)	114.1060	0.000	1	114.1060	0.000	1	114.2640	0.021	3	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	N[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](N[3]C[3]CuC)(C[3]N[3]CC)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](N[3]C[3]CuC)(C[3]N[3]CC)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.8192	0.120	5	114.8192	0.014	5	114.8204	0.009	9	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	N[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](N[3]C[3]CuH)(C[3]N[3]CC)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](N[3]C[3]CuH)(C[3]N[3]CC)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.8090	0.000	1	114.8090	0.000	1	114.8204	0.009	9	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	N[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](N[3]C[3]PdH)(C[3]N[3]CC)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	C[3](N[3]C[3]PdH)(C[3]N[3]CC)(H)2	H(C[3]C[3]N[3]H)	H(C[3]C[3]N[3]H)	114.8263	0.073	3	114.8263	0.005	3	114.8204	0.009	9	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	P[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](P[3]C[6a]C[3]Fe)(C[3]P[3]HH)(H)2	H(C[3]C[3]P[3]H)	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>}	H(C[3]C[3]P[3]H)	H(C[3]C[3]P[3]H)	109.4190	0.286	2	109.4190	0.082	2	109.4191	8.166	13	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	P[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](P[3]C[6a]C[3]Pt)(C[3]P[3]HH)(H)2	H(C[3]C[3]P[3]H)	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>}	H(C[3]C[3]P[3]H)	H(C[3]C[3]P[3]H)	108.9476	2.857	10	108.9476	8.162	10	109.4191	8.166	13	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	P[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](P[3]C[6a]C[3]W)(C[3]C[5]P[3]H)(H)2	H(C[3]C[3]P[3]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>}	H(C[3]C[3]P[3]H)	H(C[3]C[3]P[3]H)	114.1340	0.000	1	114.1340	0.000	1	109.4191	8.166	13	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	Si[3,3]-4:Si[3,3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](Si[3,3]Si[3,3]Si[3]Si)2(H)2	H(C[3]Si[3,3]2H)	H(C[3]Si[3,3]2H)	C[3](Si[3,3]Si[3,3]Si[3]Si)2(H)2{2|Si<4>}	H(C[3]Si[3,3]2H)	H(C[3]Si[3,3]2H)	113.2205	0.088	2	113.2205	0.008	2	113.2205	0.008	2	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](Si[3]C[3]C[5]Si)(C[3]Si[3]HH)(H)2	H(C[3]Si[3]C[3]H)	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>}	H(C[3]Si[3]C[3]H)	H(C[3]Si[3]C[3]H)	114.5320	0.000	1	114.5320	0.000	1	114.2794	0.026	5	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	H(C[3]Si[3]C[3]H)	H(C[3]Si[3]C[3]H)	C[3](Si[3]C[3]Si2)(C[3]Si[3]HH)(H)2	H(C[3]Si[3]C[3]H)	H(C[3]Si[3]C[3]H)	114.1470	0.055	2	114.1470	0.003	2	114.2794	0.026	5	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	4:4:1:1:	4:	4:	Si[3]-4:C[3]-4:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	H(C[3]Si[3]C[3]H)	H(C[3]Si[3]C[3]H)	C[3](Si[3]C[3]SiN)(C[3]Si[3]HH)(H)2	H(C[3]Si[3]C[3]H)	H(C[3]Si[3]C[3]H)	114.2855	0.047	2	114.2855	0.002	2	114.2794	0.026	5	114.7968	2.977	1801	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	5:2:1:1:	4:	4:	C[3]-5:H[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6]H[3]CH)(H[3]C[3])(H)2	H(C[3]C[3]H[3]H)	H(C[3]C[3]H[3]H)	C[3](C[3]C[6]H[3]CH)(H[3]C[3])(H)2{1|Ru<10>,2|C<4>}	H(C[3]C[3]H[3]H)	H(C[3]C[3]H[3]H)	109.6290	0.000	1	109.6290	0.000	1	109.6290	0.000	1	109.6290	0.000	1	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	5:5:1:1:	4:	4:	C[3,4]-5:C[3,4]-5:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3,4]C[3,4]2HH)2(H)2	H(C[3]C[3,4]2H)	H(C[3]C[3,4]2H)	C[3](C[3,4]C[3,4]2HH)2(H)2{1|C<4>,4|H<1>}	H(C[3]C[3,4]2H)	H(C[3]C[3,4]2H)	111.2555	0.032	2	111.2555	0.001	2	111.2555	0.001	2	112.4220	4.083	3	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	5:5:1:1:	4:	4:	C[3]-5:C[3]-5:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3]C[6a]C[3]Li2)(C[3]C[3]LiHH)(H)2	H(C[3]C[3]2H)	H(C[3]C[3]2H)	C[3](C[3]C[6a]C[3]Li2)(C[3]C[3]LiHH)(H)2{2|C<3>}	H(C[3]C[3]2H)	H(C[3]C[3]2H)	114.7550	0.000	1	114.7550	0.000	1	114.7550	0.000	1	112.4220	4.083	3	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	6:4:1:1:	4:	4:	Nb[3,4]-6:C[3,6]-4:H-1:H-1:	C[3]-4:	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	H(C[3]Nb[3,4]C[3,6]H)	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>}	H(C[3]Nb[3,4]C[3,6]H)	H(C[3]Nb[3,4]C[3,6]H)	111.2080	0.000	1	111.2080	0.000	1	111.2080	0.000	1	111.2080	0.000	1	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	6:6:1:1:	4:	4:	C[3x3]-6:C[3x3]-6:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](C[3x3]C[3x3]H[3]2CH)2(H)2	H(C[3]C[3x3]2H)	H(C[3]C[3x3]2H)	C[3](C[3x3]C[3x3]H[3]2CH)2(H)2	H(C[3]C[3x3]2H)	H(C[3]C[3x3]2H)	115.3340	0.000	1	115.3340	0.000	1	115.3340	0.000	1	115.3340	0.000	1	114.8134	3.196	2031	114.8134	3.196	2031
486	951	951	0:SP3_SP-NON_SP-NON	C[3]	H	H	9:3:1:1:	4:	4:	Nb[5x3]-9:N[3]-3:H-1:H-1:	C[3]-4:	C[3]-4:	C[3](Nb[5x3]C[3,3]2N[3]3O[3]2N)(N[3]Nb[5x3]C)(H)2	H(C[3]Nb[5x3]N[3]H)	H(C[3]Nb[5x3]N[3]H)	C[3](Nb[5x3]C[3,3]2N[3]3O[3]2N)(N[3]Nb[5x3]C)(H)2{4|C<3>}	H(C[3]Nb[5x3]N[3]H)	H(C[3]Nb[5x3]N[3]H)	114.9030	0.000	1	114.9030	0.000	1	114.9030	0.000	1	114.9030	0.000	1	114.8134	3.196	2031	114.8134	3.196	2031
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	3:3:4:1:	4:	3:4:1:1:	C[3]-3:C[3]-3:S-4:H-1:	C[3]-4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]C)(C[3]C[3]H)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	115.9147	3.093	3	115.9147	9.567	3	115.9147	9.567	3	115.9147	9.567	3	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:3:4:1:	4:	3:4:1:1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	113.6820	0.000	1	113.6820	0.000	1	122.2272	38.006	4	122.2272	38.006	4	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:3:4:1:	4:	3:4:1:1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	122.8790	0.000	1	122.8790	0.000	1	122.2272	38.006	4	122.2272	38.006	4	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:3:4:1:	4:	3:4:1:1:	C[3]-4:C[3]-3:S-4:H-1:	C[3]-4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HS)(C[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	126.1740	3.069	2	126.1740	9.418	2	122.2272	38.006	4	122.2272	38.006	4	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:3:4:1:	4:	4:3:1:1:	C[3]-4:N[3]-3:S-4:H-1:	C[3]-4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(SC[6a]OO)(H)	H(C[3]C[3]N[3]S)	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	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[3]N[3]S)	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	114.0730	0.000	1	114.0730	0.000	1	115.3660	3.344	2	115.3660	3.344	2	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:3:4:1:	4:	4:3:1:1:	C[3]-4:N[3]-3:S-4:H-1:	C[3]-4:	C[3]-4:C[6a]-3:O-1:O-1:	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]N[3]S)	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	C[3](C[3]N[3]HH)(N[3]C[3]C)(SC[6a]OO)(H)	H(C[3]C[3]N[3]S)	S(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)2	116.6590	0.000	1	116.6590	0.000	1	115.3660	3.344	2	115.3660	3.344	2	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:4:4:1:	4:	3:4:1:1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CH)2(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	114.1390	0.622	3	114.1390	0.387	3	115.0068	1.327	6	115.0068	1.327	6	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:4:4:1:	4:	3:4:1:1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	C[3](C[3]C[3]HH)(C[3]C[3]HO)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	115.8530	0.000	1	115.8530	0.000	1	115.0068	1.327	6	115.0068	1.327	6	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:4:4:1:	4:	3:4:1:1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[6a]-3:C[3]-4:O-1:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(SC[6a]OO)(H)	H(C[3]C[3]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	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]2S)	S(C[6a]C[6a]2)(C[3]C[3]2H)(O)2	115.8855	1.158	2	115.8855	1.340	2	115.0068	1.327	6	115.0068	1.327	6	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:4:4:1:	4:	4:3:1:1:	C[3,5,6]-4:C[3,5,6]-4:S-4:H-1:	C[3]-4:	C[3]-4:C[6a]-3:O-1:O-1:	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]C[3,5,6]2S)	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	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]C[3,5,6]2S)	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)(O)2	108.1490	0.000	1	108.1490	0.000	1	108.1490	0.000	1	112.6253	16.436	3	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:4:4:1:	4:	4:3:1:1:	C[3,6]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3]-4:C[6a]-3:O-1:O-1:	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]S)	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	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]S)	S(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)2	113.6770	0.000	1	113.6770	0.000	1	113.6770	0.000	1	112.6253	16.436	3	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:4:4:1:	4:	4:3:1:1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3]-4:N[6]-3:O-1:O-1:	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	H(C[3]C[3]2S)	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	C[3](C[3]C[3]HH)2(SN[6]OO)(H)	H(C[3]C[3]2S)	S(C[3]C[3]2H)(N[6]C[6]2)(O)2	116.0500	0.000	1	116.0500	0.000	1	116.0500	0.000	1	112.6253	16.436	3	116.2509	20.958	19	116.2509	20.958	19
486	951	952	0:SP3_SP-NON_SP3	C[3]	H	S	4:4:4:1:	4:	4:4:1:1:	C[3]-4:C[3]-4:S-4:H-1:	C[3]-4:	C[3]-4:C-4:O-1:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H)	H(C[3]C[3]2S)	S(C[3]C[3]2H)(CH3)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(SCOO)(H){2|C<3>}	H(C[3]C[3]2S)	S(C[3]C[3]2H)(CH3)(O)2	113.4660	0.000	1	113.4660	0.000	1	113.4660	0.000	1	113.4660	0.000	1	116.2509	20.958	19	116.2509	20.958	19
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:2:3:1:	4:	4:1:1:	C[3,4]-4:O[3]-2:N-3:H-1:	C[3]-4:	C[3]-4:O-1:O-1:	C[3](C[3,4]C[4]2O[3])(O[3]C[3,4])(NOO)(H)	H(C[3]C[3,4]O[3]N)	N(C[3]C[3,4]O[3]H)(O)2	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>}	H(C[3]C[3,4]O[3]N)	N(C[3]C[3,4]O[3]H)(O)2	115.2510	0.000	1	115.2510	0.000	1	115.2510	0.000	1	115.2510	0.000	1	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	3:3:4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[6a]-3:C[6]-3:C[3]-4:	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	H(C[3]C[3]2N)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]C[6])(H)	H(C[3]C[3]2N)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(C[3]C[3]2H)	116.9550	0.000	1	116.9550	0.000	1	116.9550	0.000	1	117.3185	0.264	2	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	3:3:4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[6a]-3:C[6a]-3:C[3]-4:	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	H(C[3]C[3]2N)	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	H(C[3]C[3]2N)	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	117.6820	0.000	1	117.6820	0.000	1	117.6820	0.000	1	117.3185	0.264	2	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	3:4:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[6]-3:C[3]-4:H-1:	C[3](C[3]C[3]HH)2(NC[6]H)(H)	H(C[3]C[3]2N)	N(C[6]C[6]N[6])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6]H)(H)	H(C[3]C[3]2N)	N(C[6]C[6]N[6])(C[3]C[3]2H)(H)	115.3930	0.000	1	115.3930	0.000	1	115.3930	0.000	1	116.1633	0.774	7	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	3:4:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(C[3]C[3]2N)	N(C[6a]C[5a,6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(C[3]C[3]2N)	N(C[6a]C[5a,6a]N[6a])(C[3]C[3]2H)(H)	116.4985	1.068	4	116.4985	1.140	4	116.2917	0.790	6	116.1633	0.774	7	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	3:4:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(C[3]C[3]2N)	N(C[6a]C[6a]N[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(C[3]C[3]2N)	N(C[6a]C[6a]N[6a])(C[3]C[3]2H)(H)	115.7850	0.000	1	115.7850	0.000	1	116.2917	0.790	6	116.1633	0.774	7	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	3:4:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[6a]-3:C[3]-4:H-1:	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(C[3]C[3]2N)	N(C[6a]C[6a]S[6a])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6a]H)(H)	H(C[3]C[3]2N)	N(C[6a]C[6a]S[6a])(C[3]C[3]2H)(H)	115.9710	0.000	1	115.9710	0.000	1	116.2917	0.790	6	116.1633	0.774	7	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:1:1:	C[3,5]-4:C[3,5]-4:N-3:H-1:	C[3]-4:	C[3]-4:O-1:O-1:	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]C[3,5]2N)	N(C[3]C[3,5]2H)(O)2	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]C[3,5]2N)	N(C[3]C[3,5]2H)(O)2	116.2120	0.000	1	116.2120	0.000	1	116.2120	0.000	1	116.0895	0.641	6	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:1:1:	C[3,6]-4:C[3,6]-4:N-3:H-1:	C[3]-4:	C[3]-4:O-1:O-1:	C[3](C[3,6]C[3,6]C[6]H)2(NOO)(H)	H(C[3]C[3,6]2N)	N(C[3]C[3,6]2H)(O)2	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]C[3,6]2N)	N(C[3]C[3,6]2H)(O)2	117.3410	0.000	1	117.3410	0.000	1	117.3410	0.000	1	116.0895	0.641	6	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:1:1:	C[3]-4:C[3,5]-4:N-3:H-1:	C[3]-4:	C[3]-4:O-1:O-1:	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[3]N)	N(C[3]C[3,5]C[3]H)(O)2	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[3]N)	N(C[3]C[3,5]C[3]H)(O)2	116.0540	0.000	1	116.0540	0.000	1	116.0540	0.000	1	116.0895	0.641	6	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:1:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:O-1:O-1:	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(O)2	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(NOO)(H){2|C<3>}	H(C[3]C[3]2N)	N(C[3]C[3]2H)(O)2	115.6433	0.716	3	115.6433	0.513	3	115.6433	0.513	3	116.0895	0.641	6	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:3:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]O)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCH)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]O)(H)	115.7830	0.000	1	115.7830	0.000	1	115.4806	1.231	5	115.4772	0.985	6	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:3:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(NCH)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[5a]H)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[5a]H)(H)	114.4480	0.000	1	114.4480	0.000	1	115.4806	1.231	5	115.4772	0.985	6	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:3:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(NCH)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]C[5])(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]C[5])(H)	116.5660	0.000	1	116.5660	0.000	1	115.4806	1.231	5	115.4772	0.985	6	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:3:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(NCH)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]H)(H)	114.1790	0.000	1	114.1790	0.000	1	115.4806	1.231	5	115.4772	0.985	6	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:3:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-3:H-1:	C[3](C[3]C[3]HH)2(NCH)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]O)(H)	C[3](C[3]C[3]HH)2(NCH)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]O)(H)	116.4270	0.000	1	116.4270	0.000	1	115.4806	1.231	5	115.4772	0.985	6	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:3:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-3:O-1:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]2)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCO)(H){2|C<3>}	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]2)(O)	115.4600	0.000	1	115.4600	0.000	1	115.4600	0.000	1	115.4772	0.985	6	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:3:3:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:P-3:P-3:	C[3](C[3]C[3]HH)2(NPP)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(PC[6a]2)2	C[3](C[3]C[3]HH)2(NPP)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(PC[6a]2)2	115.4420	0.000	1	115.4420	0.000	1	115.4420	0.000	1	115.4420	0.000	1	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:3:4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-3:C-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]O)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]O)(CCHH)	116.1030	0.000	2	116.1030	0.000	2	116.1030	0.000	2	116.1030	0.000	2	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:4:3:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-4:C-3:	C[3](C[3]C[3]HH)2(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CCHH)(CCO)	C[3](C[3]C[3]HH)2(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CCHH)(CCO)	116.4563	0.537	3	116.4563	0.288	3	115.6871	1.352	7	115.6871	1.352	7	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:4:3:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CCHH)(COO)	114.4935	1.699	2	114.4935	2.887	2	115.6871	1.352	7	115.6871	1.352	7	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:4:3:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CCHH)(COO)	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[3]2N)	N(C[3]C[3]2H)(CCHH)(COO)	115.7270	0.143	2	115.7270	0.020	2	115.6871	1.352	7	115.6871	1.352	7	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP2	C[3]	H	N	4:4:3:1:	4:	4:4:4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:S-4:S-4:	C[3](C[3]C[3]HH)2(NSS)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(SC[6a]OO)2	C[3](C[3]C[3]HH)2(NSS)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(SC[6a]OO)2	112.1230	0.000	1	112.1230	0.000	1	112.1230	0.000	1	112.1230	0.000	1	115.8185	1.313	33	115.8185	1.313	33
486	951	956	0:SP3_SP-NON_SP3	C[3]	H	N	4:4:3:1:	4:	3:3:4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[6a]-3:C[6a]-3:C[3]-4:	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	H(C[3]C[3]2N)	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	C[3](C[3]C[3]HH)2(NC[6a]2)(H)	H(C[3]C[3]2N)	N(C[6a]C[6a]N[6a])2(C[3]C[3]2H)	117.2921	0.247	11	117.2921	0.061	11	117.2921	0.061	11	117.2921	0.061	11	116.5144	1.364	21	116.5144	1.364	21
486	951	956	0:SP3_SP-NON_SP3	C[3]	H	N	4:4:3:1:	4:	4:4:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:S-4:H-1:	C[3](C[3]C[3]HH)2(NHS)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(SC[5]OO)(H)	C[3](C[3]C[3]HH)2(NHS)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(SC[5]OO)(H)	116.8550	0.000	1	116.8550	0.000	1	116.8550	0.000	1	116.8445	0.000	2	116.5144	1.364	21	116.5144	1.364	21
486	951	956	0:SP3_SP-NON_SP3	C[3]	H	N	4:4:3:1:	4:	4:4:1:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[6]-4:C[3]-4:H-1:	C[3](C[3]C[3]HH)2(NC[6]H)(H)	H(C[3]C[3]2N)	N(C[6]C[5a]C[6]2)(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(NC[6]H)(H)	H(C[3]C[3]2N)	N(C[6]C[5a]C[6]2)(C[3]C[3]2H)(H)	116.8340	0.000	1	116.8340	0.000	1	116.8340	0.000	1	116.8445	0.000	2	116.5144	1.364	21	116.5144	1.364	21
486	951	956	0:SP3_SP-NON_SP3	C[3]	H	N	4:4:3:1:	4:	4:4:3:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-4:C-3:	C[3](C[3]C[3]HH)2(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CCHH)(CCO)	C[3](C[3]C[3]HH)2(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CCHH)(CCO)	115.7460	0.000	1	115.7460	0.000	1	116.0490	0.184	2	116.0490	0.184	2	116.5144	1.364	21	116.5144	1.364	21
486	951	956	0:SP3_SP-NON_SP3	C[3]	H	N	4:4:3:1:	4:	4:4:3:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-4:C-3:	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CCHH)(COO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(NCC)(H){2|C<3>}	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CCHH)(COO)	116.3520	0.000	1	116.3520	0.000	1	116.0490	0.184	2	116.0490	0.184	2	116.5144	1.364	21	116.5144	1.364	21
486	951	956	0:SP3_SP-NON_SP3	C[3]	H	N	4:4:3:1:	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](C[3]C[3]HH)2(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CN[6]HH)2	C[3](C[3]C[3]HH)2(NCC)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CN[6]HH)2	116.7280	0.000	1	116.7280	0.000	1	116.7280	0.000	1	115.1338	1.549	6	116.5144	1.364	21	116.5144	1.364	21
486	951	956	0:SP3_SP-NON_SP3	C[3]	H	N	4:4:3:1:	4:	4:4:4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-4:S-4:	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(NCS)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	115.0710	0.000	1	115.0710	0.000	1	115.0170	1.959	3	115.1338	1.549	6	116.5144	1.364	21	116.5144	1.364	21
486	951	956	0:SP3_SP-NON_SP3	C[3]	H	N	4:4:3:1:	4:	4:4:4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:C-4:S-4:	C[3](C[3]C[3]HH)2(NCS)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C[3](C[3]C[3]HH)2(NCS)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	114.9900	1.978	2	114.9900	3.914	2	115.0170	1.959	3	115.1338	1.549	6	116.5144	1.364	21	116.5144	1.364	21
486	951	956	0:SP3_SP-NON_SP3	C[3]	H	N	4:4:3:1:	4:	4:4:4:	C[3]-4:C[3]-4:N-3:H-1:	C[3]-4:	C[3]-4:S-4:C-4:	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NCS)(H)	H(C[3]C[3]2N)	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	114.5120	0.686	2	114.5120	0.470	2	114.5120	0.470	2	115.1338	1.549	6	116.5144	1.364	21	116.5144	1.364	21
486	951	962	0:SP3_SP-NON_SP3	C[3,4]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,4]-4:C[4,4]-4:O[3]-2:H-1:	C[3,4]-4:	C[3,4]-4: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)	H(C[3,4]C[3,4]C[4,4]O[3])	O[3](C[3,4]C[4,4,5]C[3,4]H)(C[3,4]C[3,4]C[4,4]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){1|C<3>,1|H<1>,2|C<4>}	H(C[3,4]C[3,4]C[4,4]O[3])	O[3](C[3,4]C[4,4,5]C[3,4]H)(C[3,4]C[3,4]C[4,4]H){1|H<1>,3|C<4>}	125.8690	0.000	1	125.8690	0.000	1	125.8690	0.000	1	125.7050	0.054	2	125.7050	0.054	2	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,4]	H	O[3]	4:4:2:1:	4:	4:4:	C[4,4,5]-4:C[3,4]-4:O[3]-2:H-1:	C[3,4]-4:	C[3,4]-4: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)	H(C[3,4]C[4,4,5]C[3,4]O[3])	O[3](C[3,4]C[4,4,5]C[3,4]H)(C[3,4]C[3,4]C[4,4]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){1|O<2>,2|C<4>,4|H<1>}	H(C[3,4]C[4,4,5]C[3,4]O[3])	O[3](C[3,4]C[4,4,5]C[3,4]H)(C[3,4]C[3,4]C[4,4]H){1|H<1>,3|C<4>}	125.5410	0.000	1	125.5410	0.000	1	125.5410	0.000	1	125.7050	0.054	2	125.7050	0.054	2	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6]-4: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)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	O[3](C[3,5,6]C[3,5,6]C[3x5,6]H)(C[3,5,6]C[3,5,6]C[5,5,6]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){2|C<4>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	O[3](C[3,5,6]C[3,5,6]C[3x5,6]H)(C[3,5,6]C[3,5,6]C[5,5,6]H){1|H<1>,1|O<2>,3|C<4>}	119.7390	2.587	2	119.7390	6.690	2	118.3337	3.256	6	118.4540	2.525	12	118.4540	2.525	12	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6]-4: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)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	O[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[5,5,6]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){2|C<4>,2|H<1>}	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	O[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[5,5,6]H){1|H<1>,1|O<2>,3|C<4>}	117.7895	0.301	2	117.7895	0.090	2	118.3337	3.256	6	118.4540	2.525	12	118.4540	2.525	12	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6]-4: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)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	O[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2	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])	O[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	116.1550	0.000	1	116.1550	0.000	1	118.3337	3.256	6	118.4540	2.525	12	118.4540	2.525	12	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,6]-4:C[5,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6]-4: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)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	O[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2	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])	O[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	118.7900	0.000	1	118.7900	0.000	1	118.3337	3.256	6	118.4540	2.525	12	118.4540	2.525	12	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3x5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6]-4: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)	H(C[3,5,6]C[3,5,6]C[3x5,6]O[3])	O[3](C[3,5,6]C[3,5,6]C[3x5,6]H)(C[3,5,6]C[3,5,6]C[5,5,6]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){1|Br<1>,1|O<2>,2|C<4>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[3x5,6]O[3])	O[3](C[3,5,6]C[3,5,6]C[3x5,6]H)(C[3,5,6]C[3,5,6]C[5,5,6]H){1|H<1>,1|O<2>,3|C<4>}	121.3830	0.000	1	119.4850	7.205	2	119.4850	7.205	2	118.4540	2.525	12	118.4540	2.525	12	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3x5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6]-4: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)	H(C[3,5,6]C[3,5,6]C[3x5,6]O[3])	O[3](C[3,5,6]C[3,5,6]C[3x5,6]H)(C[3,5,6]C[3,5,6]C[5,5,6]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){1|Cl<1>,1|N<3>,2|C<4>,3|H<1>}	H(C[3,5,6]C[3,5,6]C[3x5,6]O[3])	O[3](C[3,5,6]C[3,5,6]C[3x5,6]H)(C[3,5,6]C[3,5,6]C[5,5,6]H){1|H<1>,1|O<2>,3|C<4>}	117.5870	0.000	1	119.4850	7.205	2	119.4850	7.205	2	118.4540	2.525	12	118.4540	2.525	12	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5,6]	H	O[3]	4:4:2:1:	4:	4:4:	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]-4: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)	H(C[3,5,6]C[5,5,6,6]C[3,5,6]O[3])	O[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[5,5,6]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){1|O<2>,3|C<4>,3|H<1>}	H(C[3,5,6]C[5,5,6,6]C[3,5,6]O[3])	O[3](C[3,5,6]C[5,5,6,6]C[3,5,6]H)(C[3,5,6]C[3,5,6]C[5,5,6]H){1|H<1>,1|O<2>,3|C<4>}	118.3150	1.025	2	118.3150	1.051	2	118.3150	1.051	2	118.4540	2.525	12	118.4540	2.525	12	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6]-4: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)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	O[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2	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])	O[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2{1|H<1>,1|N<3>,3|C<3>}	118.3830	0.000	1	118.3830	0.000	1	117.9230	0.423	2	118.4540	2.525	12	118.4540	2.525	12	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,5,6]-4:C[3,5,6]-4:O[3]-2:H-1:	C[3,5,6]-4:	C[3,5,6]-4: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)	H(C[3,5,6]C[3,5,6]C[5,5,6]O[3])	O[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2	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])	O[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2{1|H<1>,1|N<3>,3|C<3>}	117.4630	0.000	1	117.4630	0.000	1	117.9230	0.423	2	118.4540	2.525	12	118.4540	2.525	12	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	3:4:2:1:	4:	4:4:	C[5,6a]-3:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[5,6a]C[3,5]O[3])	O[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5,5]C)	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>}	H(C[3,5]C[5,6a]C[3,5]O[3])	O[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5,5]C){1|N<3>,1|O<2>,2|C<3>}	115.8670	0.000	1	115.8670	0.000	1	115.8670	0.000	1	115.8670	0.000	1	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:2:2:1:	4:	4:4:	C[3,5]-4:O[3]-2:O[5]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]O[3]O[5])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H)	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]O[3]O[5])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H){1|C<3>,2|C<4>}	119.5940	0.027	2	119.5940	0.001	2	119.5940	0.001	2	119.5940	0.001	2	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:	C[3,5,6]-4:C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]O)(H)	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5]H)	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]O)(H){1|C<3>,1|H<1>,5|C<4>}	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5]H){1|O<1>,6|C<4>}	122.1370	0.000	1	122.1370	0.000	1	122.1370	0.000	1	121.6000	0.543	3	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]C[5]O)(H){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|O<1>,2|C<3>}	121.9030	0.000	1	121.9030	0.000	1	121.3315	0.653	2	121.6000	0.543	3	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,5]-4:O[3]-2:C[5]-3:H-1:	C[3,5]-4:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[6a]C[5]O[3])(O[3]C[3,5])(C[5]N[5]C)(H){1|S<4>,2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H){1|N<3>,2|H<1>,3|C<3>}	120.7600	0.000	1	120.7600	0.000	1	121.3315	0.653	2	121.6000	0.543	3	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[3,5]-4:	C[3,5,6]-4:C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H)	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5]H)	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H){1|C<3>,1|H<1>,5|C<4>}	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5]H){2|H<1>,6|C<4>}	120.5950	0.000	1	120.4425	0.030	6	120.5445	0.057	11	120.5445	0.057	11	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[3,5]-4:	C[3,5,6]-4:C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H)	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5]H)	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HH)(H){1|H<1>,2|C<3>,4|C<4>}	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5]H){1|C<3>,2|H<1>,5|C<4>}	120.4120	0.176	5	120.4425	0.030	6	120.5445	0.057	11	120.5445	0.057	11	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[3,5]-4:	C[3,5,6]-4:C[3,5]-4:	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HO)(H)	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5]H)	C[3,5](C[3,5,6]C[5,6]C[6,6]O[3])(O[3]C[3,5,6])(C[5]C[5]HO)(H){1|C<3>,2|H<1>,4|C<4>}	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5]H){1|O<2>,2|H<1>,5|C<4>}	120.2590	0.000	1	120.2590	0.000	1	120.5445	0.057	11	120.5445	0.057	11	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[3,5]-4:	C[3,5,6]-4: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)	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)	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>}	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H){2|C<4>,2|O<2>,4|H<1>}	120.8190	0.247	2	120.8190	0.061	2	120.5445	0.057	11	120.5445	0.057	11	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:C[5]-4:H-1:	C[3,5]-4:	C[3,5,6]-4: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)	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[6,6a]C[3,5]C[5,6])(C[3,5]C[3,5,6]C[5]H)	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>}	H(C[3,5]C[3,5,6]C[5]O[3])	O[3](C[3,5,6]C[6,6a]C[3,5]C[5,6])(C[3,5]C[3,5,6]C[5]H){1|H<1>,2|C<4>,4|C<3>}	120.7190	0.052	2	120.7190	0.003	2	120.5445	0.057	11	120.5445	0.057	11	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,5]-4:C[5,6a]-3:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[5,6a]C[3,5]O[3])	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)	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>}	H(C[3,5]C[5,6a]C[3,5]O[3])	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H){6|C<3>}	121.1860	0.000	1	121.1860	0.000	1	121.1860	0.000	1	120.8750	0.073	3	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,5]-4:C[5]-3:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]O)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H){1|H<1>,1|O<1>,2|C<4>}	120.7195	0.023	2	120.7195	0.001	2	120.7195	0.001	2	120.8750	0.073	3	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5,5]-4: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)	H(C[3,5]C[3,5,5]C[5]O[3])	O[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H)	C[3,5](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>}	H(C[3,5]C[3,5,5]C[5]O[3])	O[3](C[3,5,5]C[5,5,6]C[3,5]C[5])(C[3,5]C[3,5,5]C[5]H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	120.7785	0.094	2	120.7785	0.009	2	120.7785	0.009	2	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5,6]-4: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)	H(C[3,5]C[3,5,6]C[5,6]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5,6]H)	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>}	H(C[3,5]C[3,5,6]C[5,6]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6,6])(C[3,5]C[3,5,6]C[5,6]H){1|C<3>,1|H<1>,1|O<2>,5|C<4>}	119.5400	0.000	1	119.5400	0.000	1	119.8030	0.138	2	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5,6]-4: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)	H(C[3,5]C[3,5,6]C[5,6]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5,6]H)	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>}	H(C[3,5]C[3,5,6]C[5,6]O[3])	O[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5,6]H){3|H<1>,5|C<4>}	120.0660	0.000	1	120.0660	0.000	1	119.8030	0.138	2	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]2O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]2H)	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]2O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]2H){2|O<2>,3|C<4>}	120.5250	0.000	1	120.5250	0.000	1	120.5250	0.000	1	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)	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>}	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H){1|O<2>,2|C<4>,2|H<1>}	120.0450	0.000	1	120.0450	0.000	1	120.4440	0.120	3	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[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){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]O[5]H){1|C<3>,2|C<4>}	120.6435	0.045	2	120.6435	0.002	2	120.4440	0.120	3	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]2H)	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]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]2H){2|O<2>,3|C<4>}	119.4860	0.000	1	119.4860	0.000	1	119.3176	0.907	28	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]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){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H){2|O<2>,3|C<4>}	119.8163	0.226	6	119.8163	0.051	6	119.3176	0.907	28	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[5,6,6]C[3,5]H)(C[3,5]C[3,5]C[5,6]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){3|C<4>,4|H<1>}	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[5,6,6]C[3,5]H)(C[3,5]C[3,5]C[5,6]H){5|C<4>}	119.4720	0.000	1	119.4720	0.000	1	119.3176	0.907	28	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)2	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])	O[3](C[3,5]C[3,5]C[5,6]H)2{1|N<4>,2|C<4>,2|H<1>}	119.1882	0.153	6	119.1882	0.023	6	119.3176	0.907	28	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)2	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])	O[3](C[3,5]C[3,5]C[5,6]H)2{1|O<2>,2|C<4>,2|H<1>}	118.6400	1.460	5	118.6339	1.209	10	119.3176	0.907	28	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)2	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])	O[3](C[3,5]C[3,5]C[5,6]H)2{1|O<2>,2|C<4>,2|H<1>}	118.6278	0.768	5	118.6339	1.209	10	119.3176	0.907	28	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)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])	O[3](C[3,5]C[3,5]C[5,6]H)2{1|N<3>,2|C<4>,2|O<2>}	121.1130	0.000	1	121.1130	0.000	1	119.3176	0.907	28	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)2	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])	O[3](C[3,5]C[3,5]C[5,6]H)2{1|N<3>,2|C<4>,2|O<2>}	121.1710	0.000	1	121.1710	0.000	1	119.3176	0.907	28	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C)	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>}	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]C){1|C<3>,2|C<4>,2|H<1>}	119.7710	0.000	1	119.7710	0.000	1	119.3176	0.907	28	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5,6]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5,6]H)	C[3,5](C[3,5]C[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>}	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5,6]H){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	119.5150	0.000	1	119.5150	0.000	1	119.3176	0.907	28	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]2C)	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>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]2C){1|O<2>,2|C<4>,2|H<1>}	119.0630	0.000	1	119.0630	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H)	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>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5]H){2|H<1>,3|C<4>}	113.9050	0.000	1	113.9050	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[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){1|C<4>,1|O<2>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H){2|C<4>,3|H<1>}	120.1580	0.000	1	120.1580	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[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){1|H<1>,2|C<4>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H){1|C<4>,1|N<3>,3|H<1>}	115.2620	0.000	1	115.2620	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]N[5a])(C[3,5]C[3,5]C[5]H)	C[3,5](C[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>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]N[5a])(C[3,5]C[3,5]C[5]H){2|C<3>,2|H<1>,3|C<4>}	119.9570	0.000	1	119.9570	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)	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>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H){2|H<1>,3|C<4>}	119.9047	0.152	10	119.8936	0.022	11	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)	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>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H){2|H<1>,3|C<4>}	119.7830	0.000	1	119.8936	0.022	11	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)	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>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H){1|H<1>,1|O<2>,3|C<4>}	120.0440	0.000	1	120.0335	0.000	2	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H)	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>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]C[5]H){1|H<1>,1|O<2>,3|C<4>}	120.0230	0.000	1	120.0335	0.000	2	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4:C[3,5]-4:	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]C[6a]H)(O[3]C[3,5])(H)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5,6]O[3]H)(C[5]C[5,6]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]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H){1|C<3>,2|C<4>,2|H<1>}	119.2220	0.000	1	119.2220	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]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>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]2)(C[3,5]C[3,5]C[5]H){1|C<3>,1|O<2>,5|C<4>}	119.5890	0.000	1	119.5890	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C[6])(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]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>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C[6])(C[3,5]C[3,5]C[5]H){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	118.2220	0.000	1	118.2220	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]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>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<3>,1|C<4>,3|H<1>}	119.7730	0.000	1	119.7730	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5,5]HN)(O[3]C[3,5])(H){1|C<4>,1|N<2>,1|O<1>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|H<1>,1|N<2>,1|O<1>}	119.9075	0.039	2	119.9075	0.002	2	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(H){1|C<3>,1|C<4>,1|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<3>,1|C<4>,3|H<1>}	115.7320	0.000	1	117.9465	9.808	2	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[5]HH)(O[3]C[3,5])(H){1|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){2|H<1>,3|C<4>}	120.1610	0.000	1	117.9465	9.808	2	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(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])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|N<3>,3|H<1>}	120.2100	0.437	4	120.2100	0.191	4	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6]O[5]H)(O[3]C[3,5])(H){1|O<1>,2|C<3>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	120.6705	0.057	4	120.6705	0.003	4	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6a]O[5]H)(O[3]C[3,5])(H){1|O<1>,2|C<3>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	121.0085	0.069	2	121.0005	0.803	4	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]C[6a]O[5]H)(O[3]C[3,5])(H){2|C<3>,2|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<3>,1|O<2>,3|H<1>}	120.9925	1.551	2	121.0005	0.803	4	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]N[5]CH)(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])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|N<3>,2|C<4>,2|H<1>}	120.0363	0.294	3	120.0928	0.051	5	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]N[5]CH)(O[3]C[3,5])(H){1|H<1>,1|O<1>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	120.2340	0.000	1	120.0928	0.051	5	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(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])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|N<3>,3|H<1>}	120.1210	0.000	1	120.0928	0.051	5	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(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])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|N<3>,3|H<1>}	119.5240	0.000	1	119.5240	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[5]O[3]C)(C[5]O[5]CH)(O[3]C[3,5])(H){1|O<1>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	120.1830	0.394	4	120.1830	0.155	4	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|H<1>,4|C<4>}	119.6680	0.082	2	119.6680	0.007	2	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<3>,1|H<1>,3|C<4>}	119.2230	0.008	2	119.3062	0.017	12	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|H<1>,4|C<4>}	119.3229	0.138	10	119.3062	0.017	12	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|N<3>,2|C<4>,2|H<1>}	116.2570	0.000	1	119.6211	1.415	10	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<3>,1|H<1>,3|C<4>}	119.9310	0.081	2	119.6211	1.415	10	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)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])	O[3](C[3,5]C[3,5]C[5]H)2{1|H<1>,4|C<4>}	120.0131	0.154	7	119.6211	1.415	10	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|N<3>,3|H<1>}	118.5560	0.726	3	118.5560	0.527	3	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|N<3>,2|C<4>,2|H<1>}	117.2880	0.000	1	118.4928	3.569	5	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	115.8020	0.000	1	118.4928	3.569	5	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|N<3>,3|H<1>}	119.7913	0.513	3	118.4928	3.569	5	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	118.7150	0.000	1	118.7150	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|O<2>,1|S<2>,2|H<1>}	120.5290	0.000	1	120.5290	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|O<1>,2|C<3>}	120.3050	0.000	1	120.3050	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<3>,1|N<3>,3|H<1>}	119.8400	0.000	1	119.8400	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<3>,1|N<3>,3|H<1>}	120.6230	0.000	1	120.3073	0.077	3	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|N<3>,3|H<1>}	120.1495	0.070	2	120.3073	0.077	3	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|N<3>,3|H<1>}	120.3005	0.091	2	120.1540	0.064	4	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<3>,1|N<3>,3|H<1>}	120.0075	0.310	2	120.1540	0.064	4	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	121.2003	0.513	3	121.2003	0.264	3	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	121.2840	0.000	1	121.2840	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>}	120.8525	0.567	4	120.8860	0.246	5	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)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|S<2>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|O<2>,1|S<2>,2|H<1>}	121.0200	0.000	1	120.8860	0.246	5	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)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])	O[3](C[3,5]C[3,5]C[5]H)2{1|C<4>,1|O<2>,1|S<2>,2|H<1>}	120.9865	0.067	2	120.9865	0.005	2	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[5]H)2	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])	O[3](C[3,5]C[3,5]C[5]H)2{1|P<4>,4|H<1>}	118.6085	0.166	2	118.6085	0.028	2	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]C[5]CC)(O[3]C[3,5])(H){1|C<4>,2|C<3>,3|H<1>}	H(C[3,5]C[3,5]C[5]O[3])	O[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H){1|H<1>,2|C<4>,4|C<3>}	120.4420	0.000	1	120.4420	0.000	1	119.7450	1.537	105	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:P[5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]O[3]P[5])	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]P[5]H)	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>}	H(C[3,5]C[3,5]O[3]P[5])	O[3](C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]P[5]H){1|W<6>,2|C<3>,2|C<4>}	118.9390	0.000	1	118.9390	0.000	1	118.9390	0.000	1	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,5,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[5,5,6]C[3,5]O[3])	O[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]C)	C[3,5](C[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>}	H(C[3,5]C[5,5,6]C[3,5]O[3])	O[3](C[3,5]C[5,5,6]C[3,5]H)(C[3,5]C[3,5]C[5]C){1|H<1>,1|O<1>,2|C<4>}	120.1330	0.000	1	120.1330	0.000	1	120.1330	0.000	1	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H)	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>}	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]C)(C[3,5]C[3,5]C[5,5]H){1|O<2>,2|C<4>,2|H<1>}	121.4540	0.000	1	121.4540	0.000	1	119.4621	1.691	9	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[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){1|C<3>,1|O<2>,5|H<1>}	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H){2|C<4>,3|H<1>}	119.6700	0.000	1	119.6700	0.000	1	119.4621	1.691	9	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]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){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H){2|O<2>,3|C<4>}	119.2615	0.093	2	119.5730	0.247	6	119.4621	1.691	9	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]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){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5,6]H){2|O<2>,3|C<4>}	119.7288	0.558	4	119.5730	0.247	6	119.4621	1.691	9	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,5]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[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){1|O<2>,2|C<4>,3|H<1>}	H(C[3,5]C[3,5]C[5,5]O[3])	O[3](C[3,5]C[3,5]C[5,5]H)(C[3,5]C[3,5]C[5]H){1|C<4>,1|N<3>,3|H<1>}	116.5970	0.000	1	116.5970	0.000	1	119.4621	1.691	9	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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)	H(C[3,5]C[5,6,6]C[3,5]O[3])	O[3](C[3,5]C[5,6,6]C[3,5]H)(C[3,5]C[3,5]C[5,6]C)	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>}	H(C[3,5]C[5,6,6]C[3,5]O[3])	O[3](C[3,5]C[5,6,6]C[3,5]H)(C[3,5]C[3,5]C[5,6]C){1|O<2>,4|C<4>}	119.4850	0.000	1	119.4850	0.000	1	119.8965	0.339	2	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-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]H)(O[3]C[3,5])(H)	H(C[3,5]C[5,6,6]C[3,5]O[3])	O[3](C[3,5]C[5,6,6]C[3,5]H)(C[3,5]C[3,5]C[5,6]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){1|C<3>,4|H<1>,5|C<4>}	H(C[3,5]C[5,6,6]C[3,5]O[3])	O[3](C[3,5]C[5,6,6]C[3,5]H)(C[3,5]C[3,5]C[5,6]H){5|C<4>}	120.3080	0.000	1	120.3080	0.000	1	119.8965	0.339	2	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5,6]H)	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>}	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]C[6a])(C[3,5]C[3,5]C[5,6]H){2|C<3>,2|H<1>,3|C<4>}	120.0150	0.000	1	120.0150	0.000	1	119.9423	0.267	4	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)	C[3,5](C[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[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H){1|C<3>,2|C<4>,2|H<1>}	120.6180	0.000	1	119.9180	0.397	3	119.9423	0.267	4	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,5]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,5]-4:O[3]-2:H-1:	C[3,5]-4:	C[3,5]-4: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)	H(C[3,5]C[3,5]C[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H)	C[3,5](C[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[5,6]O[3])	O[3](C[3,5]C[3,5]C[5,6]H)(C[3,5]C[3,5]C[5]H){1|H<1>,1|O<1>,2|C<4>}	119.5680	0.242	2	119.9180	0.397	3	119.9423	0.267	4	119.6895	1.337	158	119.7719	1.403	178	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,3x6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,3x6]-4: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)	H(C[3,6,6]C[3,3x6]C[3x6]O[3])	O[3](C[3,3x6]C[3,6,6]C[5,4x6]C[6])(C[3,6,6]C[3,3x6]C[3x6]H)	C[3,6,6](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>}	H(C[3,6,6]C[3,3x6]C[3x6]O[3])	O[3](C[3,3x6]C[3,6,6]C[5,4x6]C[6])(C[3,6,6]C[3,3x6]C[3x6]H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	117.6580	0.093	2	117.6580	0.009	2	117.6580	0.009	2	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2	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])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2{2|H<1>,4|C<4>}	118.4400	0.079	2	118.4400	0.006	2	116.6645	5.389	11	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2	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])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2{2|C<4>,2|H<1>,2|O<2>}	116.2970	0.000	1	116.2970	0.000	1	116.6645	5.389	11	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2	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])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2{2|C<4>,2|H<1>,2|O<2>}	115.3340	0.588	3	115.5693	6.776	6	116.6645	5.389	11	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2	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])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2{2|C<4>,2|H<1>,2|O<2>}	115.8047	4.053	3	115.5693	6.776	6	116.6645	5.389	11	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2	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])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2{2|C<4>,2|H<1>,2|O<2>}	117.7950	0.000	1	117.7950	0.000	1	116.6645	5.389	11	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[5,3x6]H)(C[3,6,6]C[3,6,6]C[3x6]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){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[5,3x6]H)(C[3,6,6]C[3,6,6]C[3x6]H){1|H<1>,2|N<2>,3|C<4>}	118.9210	0.000	1	118.9210	0.000	1	116.6645	5.389	11	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2	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])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2{1|N<3>,2|H<1>,3|C<4>}	117.5270	0.000	1	117.5270	0.000	1	118.5950	0.271	7	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2	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])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2{1|N<3>,2|H<1>,3|C<4>}	119.0380	0.000	1	119.0380	0.000	1	118.5950	0.271	7	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3x6]C)(C[3,6,6]C[3,6,6]C[3x6]H)	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>}	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3x6]C)(C[3,6,6]C[3,6,6]C[3x6]H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	118.4280	0.000	1	118.4280	0.000	1	118.5950	0.271	7	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2	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])	O[3](C[3,6,6]C[3,6,6]C[3x6]H)2{2|C<3>,2|H<1>,2|N<3>}	118.7930	0.185	4	118.7930	0.034	4	118.5950	0.271	7	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,3x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-4: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)	H(C[3,6,6]C[3,6,6]C[5,3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[5,3x6]H)(C[3,6,6]C[3,6,6]C[3x6]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){1|N<2>,1|N<3>,2|C<4>,4|H<1>}	H(C[3,6,6]C[3,6,6]C[5,3x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[5,3x6]H)(C[3,6,6]C[3,6,6]C[3x6]H){1|H<1>,2|N<2>,3|C<4>}	119.1030	0.000	1	119.1030	0.000	1	119.1030	0.000	1	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,4x6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6,6]-4:	C[3,6,6]-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)	H(C[3,6,6]C[3,6,6]C[5,4x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[5,4x6]H)(C[3,6,6]C[3,6,6]C[3x6]C)	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>}	H(C[3,6,6]C[3,6,6]C[5,4x6]O[3])	O[3](C[3,6,6]C[3,6,6]C[5,4x6]H)(C[3,6,6]C[3,6,6]C[3x6]C){1|H<1>,5|C<4>}	117.9827	0.114	3	117.9827	0.013	3	117.9827	0.013	3	117.5767	3.252	24	117.5767	3.252	24	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	3:3:2:1:	4:	4:3:	C[6,6a]-3:N[3,6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:N[3,6]-3:	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[6]O[3])(O[3]N[3,6])(H)	H(C[3,6]C[6,6a]N[3,6]O[3])	O[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]C[6])	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[6]O[3])(O[3]N[3,6])(H){2|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[6,6a]N[3,6]O[3])	O[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]C[6]){1|H<1>,2|C<3>,2|C<4>}	117.8290	5.036	2	117.8290	25.361	2	117.8290	25.361	2	117.8290	25.361	2	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	3:4:2:1:	4:	4:4:	C[5,6]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]C[5,6]C[5])(C[3,6]C[6]O[3]H)(O[3]C[3,6])(H){1|N<3>,1|O<2>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	117.2675	0.183	2	117.2675	0.034	2	117.2675	0.034	2	117.8529	8.733	7	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	3:4:2:1:	4:	4:4:	C[6,6a]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[6,6a]C[3,6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[4,6]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){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6]C[6,6a]C[3,6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[4,6]H){1|C<4>,1|H<1>,3|C<3>}	116.5530	0.000	1	116.5530	0.000	1	116.4843	0.010	4	117.8529	8.733	7	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	3:4:2:1:	4:	4:4:	C[6,6a]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[6,6a]C[3,6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6a]C[3,6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|O<1>,2|C<3>}	116.4025	0.039	2	116.4025	0.002	2	116.4843	0.010	4	117.8529	8.733	7	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	3:4:2:1:	4:	4:4:	C[6,6a]-3:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[6,6a]C[3,6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6a]C[3,6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|H<1>,3|C<3>}	116.5790	0.000	1	116.5790	0.000	1	116.4843	0.010	4	117.8529	8.733	7	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	3:4:2:1:	4:	4:4:	C[6,6a]-3:N[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:N[3,6]-4:	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[6]O[3]C)(O[3]N[3,6])(H)	H(C[3,6]C[6,6a]N[3,6]O[3])	O[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]C[6]C)	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[6]O[3]C)(O[3]N[3,6])(H){2|C<3>,2|C<4>,2|H<1>}	H(C[3,6]C[6,6a]N[3,6]O[3])	O[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]C[6]C){1|H<1>,2|C<3>,2|C<4>}	124.4980	0.000	1	124.4980	0.000	1	124.4980	0.000	1	117.8529	8.733	7	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,5,6]-4:C[3,6]-4:	C[3,6](C[3,5,6]C[4,5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,5,6]C[6]O[3])	O[3](C[3,5,6]C[4,5,6]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H)	C[3,6](C[3,5,6]C[4,5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	H(C[3,6]C[3,5,6]C[6]O[3])	O[3](C[3,5,6]C[4,5,6]C[3,6]C[5])(C[3,6]C[3,5,6]C[6]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	118.3967	0.118	3	118.3967	0.014	3	118.2823	0.062	4	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,5,6]-4:C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,5,6]C[6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]O)(H){1|C<3>,3|C<4>,4|H<1>}	H(C[3,6]C[3,5,6]C[6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	117.9390	0.000	1	117.9390	0.000	1	118.2823	0.062	4	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H){2|H<1>,2|O<2>,4|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H){1|O<1>,2|O<2>,5|C<4>}	138.5470	0.000	1	138.5470	0.000	1	117.2035	25.289	21	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]C[6,6]C)(H)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]C[6,6]C)(H){3|C<3>,5|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H){3|C<3>,5|C<4>}	115.3918	0.261	4	115.3918	0.068	4	117.2035	25.289	21	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){1|C<3>,5|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H){1|C<3>,1|O<1>,1|O<2>,5|C<4>}	116.0167	0.097	3	116.7828	0.428	9	117.2035	25.289	21	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]2O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H){6|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H){1|O<1>,1|O<2>,6|C<4>}	117.1658	0.390	6	116.7828	0.428	9	117.2035	25.289	21	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[3,6]O)(H)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	116.2070	0.000	1	116.2070	0.000	1	117.2035	25.289	21	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6,6]O)(H)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	117.3050	0.000	1	117.3050	0.000	1	117.2035	25.289	21	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	117.0400	0.000	1	117.0400	0.000	1	117.2035	25.289	21	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]O[6]O)(H)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,1|O<1>,1|O<2>,4|C<4>}	114.8907	1.775	4	114.8907	3.152	4	117.2035	25.289	21	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	117.0620	0.064	2	117.0620	0.004	2	116.7872	0.449	13	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	115.6890	0.000	1	115.6890	0.000	1	116.7872	0.449	13	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|O<1>,2|C<3>,2|C<4>}	117.4050	0.000	2	117.4337	0.002	3	116.7872	0.449	13	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|O<1>,3|C<4>}	117.4910	0.000	1	117.4337	0.002	3	116.7872	0.449	13	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,1|O<2>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	117.2340	0.000	1	117.2340	0.000	1	116.7872	0.449	13	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	117.5970	0.000	1	117.5970	0.000	1	116.7872	0.449	13	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]C[6]O)(H){1|C<3>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|O<1>,3|C<4>}	116.2855	0.185	2	116.2855	0.034	2	116.7872	0.449	13	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(O[3]C[3,6])(C[6]N[6]O)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	115.9585	0.013	2	115.9585	0.000	2	116.7872	0.449	13	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C[6]-3:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6a]C[6]O[3])(O[3]C[3,6])(C[6]C[6]H)(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6a]C[6]O[3])(O[3]C[3,6])(C[6]C[6]H)(H){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H){1|C<4>,3|C<3>,3|H<1>}	116.8000	0.000	1	116.8000	0.000	1	116.7872	0.449	13	117.1746	14.006	38	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,4,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:	C[3,4,6]-4: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)	H(C[3,6]C[3,4,6]C[6]O[3])	O[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H)	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>}	H(C[3,6]C[3,4,6]C[6]O[3])	O[3](C[3,4,6]C[3,6]C[4,6]2)(C[3,6]C[3,4,6]C[6]H){1|O<2>,3|C<4>,4|H<1>}	113.2300	0.000	1	113.2300	0.000	1	113.2300	0.000	1	115.2155	2.380	11	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,5,6,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:	C[3,5,6,6]-4: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)	H(C[3,6]C[3,5,6,6]C[6]O[3])	O[3](C[3,5,6,6]C[5,5,6]C[5,6,6]C[3,6])(C[3,6]C[3,5,6,6]C[6]H)	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>}	H(C[3,6]C[3,5,6,6]C[6]O[3])	O[3](C[3,5,6,6]C[5,5,6]C[5,6,6]C[3,6])(C[3,6]C[3,5,6,6]C[6]H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	116.1553	0.176	3	116.1553	0.031	3	116.1553	0.031	3	115.2155	2.380	11	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:	C[3,5,6]-4:C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]CH)(H)	H(C[3,6]C[3,5,6]C[6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]CH)(H){1|O<1>,3|C<4>,3|H<1>}	H(C[3,6]C[3,5,6]C[6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H){1|O<1>,2|H<1>,5|C<4>}	111.3360	0.000	1	111.3360	0.000	1	114.2063	6.373	3	115.2155	2.380	11	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:	C[3,5,6]-4:C[3,6]-4:	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]HH)(H)	H(C[3,6]C[3,5,6]C[6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(O[3]C[3,5,6])(C[6]C[6]HH)(H){1|N<3>,2|C<4>,5|H<1>}	H(C[3,6]C[3,5,6]C[6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H){1|N<3>,3|C<4>,5|H<1>}	115.6415	0.623	2	115.6415	0.388	2	114.2063	6.373	3	115.2155	2.380	11	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[3x6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6](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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[3x6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,3|C<4>,4|H<1>}	115.4540	0.000	1	115.4540	0.000	1	115.7640	0.046	4	115.2155	2.380	11	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[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)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[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){1|H<1>,1|O<2>,2|C<3>,5|C<4>}	115.9450	0.000	1	115.9450	0.000	1	115.7640	0.046	4	115.2155	2.380	11	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]C[6]HH)(H)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,4|C<4>,4|H<1>}	115.8540	0.000	1	115.8540	0.000	1	115.7640	0.046	4	115.2155	2.380	11	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C[6]-4:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(O[3]C[3,6,6])(C[6]N[6]HH)(H)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,1|N<3>,1|O<2>,2|C<4>,4|H<1>}	115.8030	0.000	1	115.8030	0.000	1	115.7640	0.046	4	115.2155	2.380	11	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,3x6]-4:C[6,6a]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,3x6]-4: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)	H(C[3,6]C[3,3x6]C[6,6a]O[3])	O[3](C[3,3x6]C[5,4x6]C[3,6]C[6,6])(C[3,6]C[3,3x6]C[6,6a]H)	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>}	H(C[3,6]C[3,3x6]C[6,6a]O[3])	O[3](C[3,3x6]C[5,4x6]C[3,6]C[6,6])(C[3,6]C[3,3x6]C[6,6a]H){1|C<4>,2|H<1>,2|N<3>,3|C<3>}	117.2720	0.000	1	117.2720	0.000	1	117.2720	0.000	1	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H)	H(C[3,6]C[3,6,6]C[5,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[3,5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H){1|C<3>,3|H<1>,4|C<4>}	116.9890	0.000	1	116.9890	0.000	1	117.6885	0.979	2	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6,6]-4:C[5,6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6]C[5])(O[3]C[3,6,6])(H)	H(C[3,6]C[3,6,6]C[5,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6]C[5])(O[3]C[3,6,6])(H){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H){1|C<3>,3|H<1>,4|C<4>}	118.3880	0.000	1	118.3880	0.000	1	117.6885	0.979	2	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H){1|C<3>,2|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)2{1|C<3>,1|H<1>,3|C<4>}	116.3650	0.000	1	116.8737	0.210	3	116.8737	0.210	3	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6])(O[3]C[3,6])(H){1|H<1>,1|N<3>,3|C<3>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)2{4|C<3>}	117.1280	0.180	2	116.8737	0.210	3	116.8737	0.210	3	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[4,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[4,6]O)(O[3]C[3,6])(H){1|H<1>,1|N<3>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|N<3>,1|O<1>,3|C<4>}	117.3100	0.000	1	117.3100	0.000	1	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]O)(O[3]C[3,6])(H){1|H<1>,2|C<4>,2|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|O<1>,1|O<2>,3|C<4>}	116.8625	0.504	2	116.8625	0.254	2	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6,6]O)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	114.9140	1.008	3	114.9140	1.017	3	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5a,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5a,6]O)(O[3]C[3,6])(H){1|C<4>,3|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|O<1>,3|C<3>}	116.5330	0.000	1	116.5330	0.000	1	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|Br<1>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|O<1>,1|O<2>,3|C<4>}	116.6850	0.000	1	116.6850	0.000	1	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|O<2>,3|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|O<1>,2|C<3>}	117.1025	0.084	2	117.1025	0.007	2	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]O)(O[3]C[3,6])(H){1|O<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){2|C<4>,2|O<1>}	116.3590	0.142	4	116.3590	0.020	4	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	116.9940	0.580	2	116.9940	0.336	2	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]N[6,6]O)(O[3]C[3,6])(H){2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	116.3520	0.000	1	116.3520	0.000	1	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]O)(O[3]C[3,6])(H){1|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{1|H<1>,1|O<1>,3|C<4>}	116.8965	0.100	2	116.8965	0.010	2	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	108.9719	8.907	4	112.4466	60.490	7	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	117.4670	3.369	2	112.4466	60.490	7	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]O)(O[3]C[3,6])(H){1|O<2>,2|C<4>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{1|H<1>,1|O<1>,1|O<2>,2|C<4>}	116.3050	0.000	1	112.4466	60.490	7	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6]-3:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6a]C[6]O[3])(C[6]C[6,6]H)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6a]C[6]O[3])(C[6]C[6,6]H)(O[3]C[3,6])(H){1|C<4>,2|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[3,6]C[6]H){1|C<4>,3|C<3>,3|H<1>}	111.5590	0.000	1	111.5590	0.000	1	115.2391	18.164	27	115.5977	15.424	33	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,5,6]-4: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)	H(C[3,6]C[3,5,6]C[5,6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[5,6]H)	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>}	H(C[3,6]C[3,5,6]C[5,6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[5,6]H){1|H<1>,2|O<2>,6|C<4>}	118.1420	0.000	1	118.1420	0.000	1	118.1420	0.000	1	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,5,6]-4: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)	H(C[3,6]C[3,5,6]C[6,6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6,6]H)	C[3,6](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>}	H(C[3,6]C[3,5,6]C[6,6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6,6]H){1|C<3>,2|O<2>,5|C<4>}	115.1300	0.000	1	115.1300	0.000	1	115.6515	0.544	2	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,5,6]-4: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)	H(C[3,6]C[3,5,6]C[6,6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]O[5])(C[3,6]C[3,5,6]C[6,6]H)	C[3,6](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>}	H(C[3,6]C[3,5,6]C[6,6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]O[5])(C[3,6]C[3,5,6]C[6,6]H){1|H<1>,2|C<3>,3|C<4>}	116.1730	0.000	1	116.1730	0.000	1	115.6515	0.544	2	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,5,6]-4: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)	H(C[3,6]C[3,5,6]C[6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H)	C[3,6](C[3,5,6]C[5,6]C[5]O[3])(C[6]C[5]C[6]O)(O[3]C[3,5,6])(H){2|C<3>,4|C<4>,5|H<1>}	H(C[3,6]C[3,5,6]C[6]O[3])	O[3](C[3,5,6]C[3,6]C[5,6]C[5])(C[3,6]C[3,5,6]C[6]H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	116.3770	0.000	1	116.3770	0.000	1	116.3770	0.000	1	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[3,6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]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){1|C<3>,1|O<2>,5|C<4>}	H(C[3,6]C[3,6,6]C[3,6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[3,6]H){1|C<3>,1|H<1>,2|O<2>,5|C<4>}	115.5040	0.000	1	112.8957	14.903	3	112.8957	14.903	3	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[3,6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]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){1|O<2>,6|C<4>}	H(C[3,6]C[3,6,6]C[3,6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3,6]C[6,6])(C[3,6]C[3,6,6]C[3,6]H){1|H<1>,2|O<2>,6|C<4>}	111.5915	4.427	2	112.8957	14.903	3	112.8957	14.903	3	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[3x6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[3x6]H)	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>}	H(C[3,6]C[3,6,6]C[3x6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[3x6]H){3|H<1>,6|C<4>}	116.2010	0.000	1	116.2010	0.000	1	116.2010	0.000	1	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H)	H(C[3,6]C[3,6,6]C[5,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H){1|C<3>,4|C<4>,4|H<1>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H){1|O<2>,4|C<4>,4|H<1>}	116.5930	0.000	1	117.5375	0.525	4	117.5375	0.525	4	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H)	H(C[3,6]C[3,6,6]C[5,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	117.3560	0.000	1	117.5375	0.525	4	117.5375	0.525	4	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4:C[3,6]-4:	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H)	H(C[3,6]C[3,6,6]C[5,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H)	C[3,6](C[3,6,6]C[6,6]C[6]O[3])(C[5,6]C[5,6,6]O[5]H)(O[3]C[3,6,6])(H){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	H(C[3,6]C[3,6,6]C[5,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[5,6]H){1|C<3>,2|C<4>,2|H<1>,3|O<2>}	118.1005	0.131	2	117.5375	0.525	4	117.5375	0.525	4	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6,6]H)	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>}	H(C[3,6]C[3,6,6]C[6,6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6,6]H){1|C<3>,3|H<1>,5|C<4>}	115.6650	0.382	2	115.6650	0.146	2	115.6650	0.146	2	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3,6]2)(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3,6]2)(C[3,6]C[3,6,6]C[6]H){2|H<1>,2|O<2>,5|C<4>}	112.0240	0.000	1	112.0240	0.000	1	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3,6]C[5,6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3,6]C[5,6])(C[3,6]C[3,6,6]C[6]H){2|H<1>,2|O<2>,5|C<4>}	115.6270	0.000	1	115.6270	0.000	1	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3,6]C[6])(C[3,6]C[3,6,6]C[6]H)	C[3,6](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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6,6]C[3,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|O<1>,1|O<2>,2|H<1>,4|C<4>}	116.1990	0.000	1	116.1990	0.000	1	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[5,6]C[6,6]O[3])(C[6]C[6,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,5|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[5,6]C[6,6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,2|H<1>,5|C<4>}	115.8310	0.000	1	115.8310	0.000	1	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,6|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H){1|C<3>,3|H<1>,5|C<4>}	114.8100	0.000	1	115.2219	0.100	7	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H){1|C<3>,1|H<1>,6|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H){3|H<1>,6|C<4>}	115.0160	0.000	1	115.2219	0.100	7	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H){1|H<1>,3|C<3>,4|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H){2|C<3>,3|H<1>,4|C<4>}	115.5173	0.190	3	115.2219	0.100	7	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H)	C[3,6](C[3,6,6]C[6,6]2O[3])(C[6]C[5,6]HH)(O[3]C[3,6,6])(H){2|C<3>,6|C<4>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]2)(C[3,6]C[3,6,6]C[6]H){2|C<3>,2|H<1>,5|C<4>}	115.0875	0.125	2	115.2219	0.100	7	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|O<2>,3|H<1>,5|C<4>}	115.6580	0.000	1	115.5130	0.042	2	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){2|O<2>,3|H<1>,4|C<4>}	115.3680	0.000	1	115.5130	0.042	2	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	115.8192	0.128	4	115.8192	0.016	4	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|Cl<1>,3|H<1>,5|C<4>}	116.2920	0.000	1	116.2920	0.000	1	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	116.0410	0.000	1	115.4736	0.960	5	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){2|C<3>,3|C<4>,4|H<1>}	114.8390	1.558	2	115.4736	0.960	5	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6,6]-4: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)	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H)	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>}	H(C[3,6]C[3,6,6]C[6]O[3])	O[3](C[3,6,6]C[3,6]C[6,6]C[6])(C[3,6]C[3,6,6]C[6]H){4|H<1>,5|C<4>}	115.8245	0.197	2	115.4736	0.960	5	115.3999	0.844	23	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]2O[3])	O[3](C[3,6]C[3,6]2C)(C[3,6]C[3,6]2H)	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]2O[3])	O[3](C[3,6]C[3,6]2C)(C[3,6]C[3,6]2H){1|H<1>,2|O<2>,3|C<4>}	115.8330	0.000	1	115.8330	0.000	1	115.5121	3.366	14	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]2O[3])	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]2H)	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]2O[3])	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]2H){1|H<1>,2|O<2>,3|C<4>}	113.0370	0.000	1	113.0370	0.000	1	115.5121	3.366	14	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]2O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]2H)	C[3,6](C[3,6]C[3,6,6]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]2O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]2H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	116.1650	0.000	1	116.1650	0.000	1	115.5121	3.366	14	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]2O[3])	O[3](C[3,6]C[3,6]2H)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]2O[3])	O[3](C[3,6]C[3,6]2H)2{1|O<2>,2|H<1>,3|C<4>}	111.8310	0.000	1	111.8310	0.000	1	115.5121	3.366	14	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]2O[3])	O[3](C[3,6]C[3,6]2C)(C[3,6]C[3,6]2H)	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])	O[3](C[3,6]C[3,6]2C)(C[3,6]C[3,6]2H){1|O<2>,2|H<1>,3|C<4>}	113.5080	0.000	1	113.5080	0.000	1	115.5121	3.366	14	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]2O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]2H)	C[3,6](C[3,6]C[3,6]O[3]H)(C[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])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]2H){2|C<4>,2|H<1>,2|O<2>}	116.7355	0.265	2	116.7355	0.070	2	115.5121	3.366	14	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]2O[3])	O[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]2H)	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])	O[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]2H){2|C<4>,2|H<1>,2|O<2>}	116.7100	0.305	4	116.7450	0.059	6	115.5121	3.366	14	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]2O[3])	O[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]2H)	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])	O[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]2H){2|C<4>,2|H<1>,2|O<2>}	116.8150	0.004	2	116.7450	0.059	6	115.5121	3.366	14	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	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])	O[3](C[3,6]C[3,6]2H)2	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])	O[3](C[3,6]C[3,6]2H)2{1|O<2>,2|H<1>,3|C<4>}	112.8550	0.000	1	112.8550	0.000	1	115.5121	3.366	14	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[4,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[4,6]O[3])	O[3](C[3,6]C[3,6]C[4,6]H)(C[3,6]C[3,6]C[5,6]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){1|H<1>,1|O<1>,4|C<4>}	H(C[3,6]C[3,6]C[4,6]O[3])	O[3](C[3,6]C[3,6]C[4,6]H)(C[3,6]C[3,6]C[5,6]H){1|C<3>,2|H<1>,3|C<4>}	112.9520	0.000	1	112.9520	0.000	1	112.9520	0.000	1	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[4,6]H)(C[3,6]C[3,6]C[5,6]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){1|C<3>,3|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[4,6]H)(C[3,6]C[3,6]C[5,6]H){1|C<3>,2|H<1>,3|C<4>}	113.4160	0.000	1	113.4160	0.000	1	113.4360	5.452	5	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[5,6]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){1|H<1>,2|O<2>,5|C<4>}	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[5,6]H){1|H<1>,5|C<4>}	116.3760	0.000	1	116.3760	0.000	1	113.4360	5.452	5	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)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])	O[3](C[3,6]C[3,6]C[5,6]H)2{2|C<4>,2|H<1>,2|O<2>}	112.1540	3.123	2	112.1540	9.751	2	113.4360	5.452	5	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[5,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6,6]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){2|C<3>,2|C<4>,4|H<1>}	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6,6]H){1|H<1>,5|C<4>}	113.0800	0.000	1	113.0800	0.000	1	113.4360	5.452	5	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6,6]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){2|H<1>,6|C<4>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6,6]H){1|H<1>,5|C<4>}	111.8850	0.000	1	111.8850	0.000	1	111.6290	19.727	13	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6]O)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)2	C[3,6](C[3,6]C[6,6]O[3]H)(C[6,6]C[6,6]C[6]O)(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])	O[3](C[3,6]C[3,6]C[6,6]H)2{1|H<1>,1|O<2>,4|C<4>}	113.1610	0.000	1	113.1610	0.000	1	111.6290	19.727	13	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[6]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>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|O<2>,2|H<1>,3|C<4>}	115.9340	0.000	1	115.9340	0.000	1	111.6290	19.727	13	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[6]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>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|O<1>,2|C<3>,2|O<2>}	106.5875	0.219	4	108.3778	16.062	5	111.6290	19.727	13	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[3,6]C[6]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>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|O<1>,2|C<3>,2|O<2>}	115.5390	0.000	1	108.3778	16.062	5	111.6290	19.727	13	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|O<1>,3|C<4>}	116.1860	0.000	1	113.6616	19.505	5	111.6290	19.727	13	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|N<3>,4|C<4>}	105.8060	0.000	1	113.6616	19.505	5	111.6290	19.727	13	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<2>,4|C<4>}	115.9940	0.000	1	113.6616	19.505	5	111.6290	19.727	13	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|O<1>,2|C<3>,2|C<4>}	115.1610	0.000	2	113.6616	19.505	5	111.6290	19.727	13	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]2H)	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]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]2H){2|C<4>,2|H<1>,2|O<2>}	116.5335	0.454	6	116.5335	0.206	6	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,5,6]O[3]H)(C[6]C[6]HH)(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])	O[3](C[3,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,2|H<1>,3|C<4>}	112.1780	0.000	1	112.1780	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){5|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	114.9377	0.541	3	114.9377	0.292	3	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,6]C[6]H)	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>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,6]C[6]H){1|H<1>,2|C<4>,5|C<3>}	115.5880	0.000	1	115.5880	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]H)	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>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]H){3|C<4>,3|H<1>}	115.5540	0.000	1	115.5540	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]H)	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>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]H){1|O<2>,2|H<1>,3|C<4>}	116.6070	0.000	1	116.6070	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]H)	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>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]C)(C[3,6]C[3,6]C[6]H){1|C<4>,2|C<3>,3|H<1>}	115.6160	0.000	1	115.6160	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]CH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[3,6]CH)(O[3]C[3,6])(H){1|H<1>,1|O<2>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	114.4940	0.000	1	114.4940	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]FH)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]FH)(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])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|F<1>,2|H<1>,2|O<2>}	115.6400	0.516	2	115.6400	0.266	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HN)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]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])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|N<2>,1|O<2>,2|C<4>,2|H<1>}	112.3340	0.000	1	112.3340	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(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])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,2|H<1>,3|O<2>}	114.7544	1.179	5	115.1283	2.292	14	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[5,6]HO)(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])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){2|C<4>,2|H<1>,2|O<2>}	115.3360	1.701	9	115.1283	2.292	14	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[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])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	116.3360	0.000	1	116.2348	0.019	5	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[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]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<2>,4|C<4>}	116.2095	0.145	4	116.2348	0.019	5	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[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[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|N<3>,2|C<4>,3|H<1>}	116.3440	0.000	1	116.4305	0.015	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[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[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	116.5170	0.000	1	116.4305	0.015	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[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[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	115.7560	0.174	2	115.7560	0.030	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[5,6]O[3]H)(C[6]C[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[6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	116.1780	0.000	1	116.1780	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6]H){1|C<4>,2|C<3>,2|O<2>}	114.9790	0.000	1	114.9790	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6]H){3|C<4>,3|H<1>}	115.3950	0.000	1	114.3726	1.934	5	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	113.8490	1.668	3	114.3726	1.934	5	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]C)(C[3,6]C[3,6]C[6]H){3|C<4>,3|H<1>}	114.9210	0.000	1	114.3726	1.934	5	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6]-4:	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[3,6]HO)(O[3]C[3,6])(H)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[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]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<2>,4|C<4>}	115.6440	0.000	1	115.6440	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[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]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,2|O<2>,3|C<4>}	114.3430	0.000	1	114.3430	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[5,6]HO)(O[3]C[3,6])(H){2|C<3>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	116.5450	0.000	1	116.5450	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]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]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	115.5870	0.000	1	115.5420	0.004	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	115.4970	0.000	1	115.5420	0.004	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]CO)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<2>,4|C<4>}	115.4020	0.000	1	115.4020	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){3|C<4>,3|H<1>}	115.9695	0.233	4	115.9695	0.054	4	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HN)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|N<3>,4|C<4>}	108.6360	0.000	1	108.6360	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|O<2>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,2|O<2>,3|C<4>}	115.2650	0.000	1	115.4650	0.080	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<2>,4|C<4>}	115.6650	0.000	1	115.4650	0.080	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]N[5,6]HH)(O[3]C[3,6])(H){4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|N<3>,2|H<1>,3|C<4>}	116.4608	0.200	4	116.4608	0.040	4	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6]O[3]H)(C[6]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]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|S<3>,2|H<1>,2|O<2>}	116.3000	0.000	1	116.3000	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){1|H<1>,3|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|H<1>,3|C<3>}	115.9860	0.000	1	115.9860	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]CH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){3|C<4>,3|H<1>}	116.8096	3.931	5	116.8096	15.456	5	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]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])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){2|C<4>,4|H<1>}	115.3080	0.281	2	114.8723	0.428	4	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[3,6]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])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){2|C<4>,4|H<1>}	114.4365	0.667	2	114.8723	0.428	4	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]CH)(O[3]C[3,6])(H){1|C<3>,1|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|C<3>,2|H<1>,3|C<4>}	116.5850	0.000	1	116.7122	0.077	5	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]CH)(O[3]C[3,6])(H){1|H<1>,2|C<3>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|C<3>,2|H<1>,3|C<4>}	116.7853	0.366	3	116.7122	0.077	5	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]CH)(O[3]C[3,6])(H){1|H<1>,2|C<3>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	116.6200	0.000	1	116.7122	0.077	5	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[5,6]HH)(O[3]C[3,6])(H){1|H<1>,4|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){3|C<4>,3|H<1>}	115.1280	0.000	1	115.1280	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6]HO)(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])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){2|C<4>,2|H<1>,2|O<2>}	115.8120	0.000	1	115.8120	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6,6a]HO)(O[3]C[3,6])(H){1|H<1>,1|O<2>,2|C<3>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){2|C<3>,2|H<1>,2|O<2>}	116.0310	0.000	1	116.0310	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){3|C<4>,3|H<1>}	115.1923	14.936	4	115.1923	223.075	4	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|O<2>,2|C<4>,3|H<1>}	115.4030	0.044	2	119.6533	77.543	12	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|C<3>,1|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){2|C<4>,4|H<1>}	138.4540	0.000	1	119.6533	77.543	12	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(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])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|O<2>,2|C<4>,3|H<1>}	115.9043	0.712	3	119.6533	77.543	12	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){1|H<1>,1|O<1>,2|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|O<1>,2|C<4>,2|H<1>}	115.4895	0.030	2	119.6533	77.543	12	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	117.6470	0.000	1	119.6533	77.543	12	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(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])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|O<2>,2|C<4>,3|H<1>}	116.3940	0.000	1	119.6533	77.543	12	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){2|C<4>,4|H<1>}	126.9235	16.284	2	119.6533	77.543	12	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,1|O<2>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	115.5310	0.000	1	115.5310	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[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])	O[3](C[3,6]C[3,6]C[6]H)2{2|C<4>,4|H<1>}	115.9525	0.026	2	115.9525	0.001	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,2|C<4>,3|H<1>}	115.6750	0.171	2	115.5461	0.031	8	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[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])	O[3](C[3,6]C[3,6]C[6]H)2{2|C<4>,4|H<1>}	115.5325	0.097	4	115.5461	0.031	8	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[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])	O[3](C[3,6]C[3,6]C[6]H)2{2|C<4>,4|H<1>}	115.4445	0.329	2	115.5461	0.031	8	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,5,6]CH)(O[3]C[3,6])(H){1|O<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{1|H<1>,1|O<1>,3|C<4>}	115.4435	0.054	2	115.4435	0.003	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[5,6]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])	O[3](C[3,6]C[3,6]C[6]H)2{2|H<1>,4|C<4>}	116.5970	0.116	2	116.5970	0.013	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{2|C<4>,4|H<1>}	116.0158	0.318	6	116.0158	0.101	6	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	115.2417	1.697	4	114.2949	6.013	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>}	113.8150	3.923	2	114.2949	6.013	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|H<1>,1|O<1>,1|O<2>,2|C<4>}	111.4670	0.000	1	114.2949	6.013	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]HH)(O[3]C[3,6])(H){2|C<3>,2|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{2|C<3>,4|H<1>}	114.7553	1.924	6	114.7553	3.701	6	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6,6a]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<4>,1|H<1>,2|C<3>,2|O<2>}	115.9730	0.154	2	115.9730	0.024	2	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{2|O<2>,4|C<4>}	117.5730	0.000	1	116.3553	1.117	3	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|O<1>,3|C<4>}	115.7465	0.101	2	116.3553	1.117	3	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])(H){2|H<1>,3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{3|C<4>,3|H<1>}	116.4020	0.000	1	116.4020	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|O<2>,2|C<3>,3|H<1>}	113.5470	0.000	1	115.1953	3.737	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|N<3>,2|C<4>,3|H<1>}	114.6397	2.674	3	115.1953	3.737	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|S<4>,2|C<4>,3|H<1>}	115.9290	0.000	1	115.1953	3.737	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|N<3>,4|H<1>}	117.0360	0.000	1	115.1953	3.737	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(H){2|C<4>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{3|C<4>,3|H<1>}	115.9360	0.000	1	115.1953	3.737	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|N<3>,1|O<2>,2|C<4>,2|H<1>}	113.2845	1.077	2	113.6114	1.077	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|N<3>,2|C<4>,3|H<1>}	113.3177	1.343	3	113.6114	1.077	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|N<2>,1|O<2>,2|C<4>,2|H<1>}	114.3790	0.211	2	113.6114	1.077	7	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{2|C<3>,2|H<1>,2|O<2>}	114.0610	0.000	1	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|N<2>,1|O<2>,2|C<4>,2|H<1>}	113.8810	1.909	2	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	116.3550	0.000	1	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{2|C<3>,2|H<1>,2|O<2>}	110.5665	0.868	2	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HO)(O[3]C[3,6])(H){1|C<3>,3|H<1>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{1|O<2>,2|C<3>,3|H<1>}	117.0560	0.000	1	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{2|C<4>,2|H<1>,2|O<2>}	114.1670	0.000	1	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<4>,1|N<3>,1|O<2>,3|H<1>}	116.6495	1.013	2	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|N<3>,1|O<2>,2|C<4>,2|H<1>}	113.4710	2.000	2	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{2|C<4>,2|H<1>,2|O<2>}	114.5750	0.000	1	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{2|C<3>,2|H<1>,2|O<2>}	112.2390	0.000	1	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	117.5075	0.009	2	114.5378	5.730	16	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|S<4>,2|C<4>,3|H<1>}	115.8480	0.000	1	115.8480	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,1|N<3>,4|H<1>}	116.3950	0.000	1	116.1563	0.096	3	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<4>,1|N<3>,1|O<2>,3|H<1>}	116.0370	0.325	2	116.1563	0.096	3	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CO)(O[3]C[3,6])(H){3|C<4>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2{2|O<2>,4|C<4>}	115.6580	0.000	1	115.6580	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[3,6]C[6]H)	C[3,6](C[3,6]C[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>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6a]N[6])(C[3,6]C[3,6]C[6]H){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	116.8260	0.000	1	116.8260	0.000	1	115.6383	12.483	176	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[4,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[4,6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[4,6]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){1|H<1>,4|C<3>}	H(C[3,6]C[3,6]C[4,6]O[3])	O[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[4,6]H){1|C<4>,1|H<1>,3|C<3>}	115.4740	0.000	1	115.4740	0.000	1	115.4740	0.000	1	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[5,5,6]C[3,6]O[3])	O[3](C[3,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[5,5,6]C[3,6]O[3])	O[3](C[3,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|N<3>,1|O<1>,3|C<4>}	115.6230	0.000	1	115.6230	0.000	1	115.1200	0.506	2	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[5,5,6]C[3,6]O[3])	O[3](C[3,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[5,5,6]C[3,6]O[3])	O[3](C[3,6]C[5,5,6]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,2|H<1>,3|C<4>}	114.6170	0.000	1	114.6170	0.000	1	115.1200	0.506	2	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6,6]-4:C[3,6,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4:C[3,6,6]-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)	H(C[3,6]C[3,6,6]C[5,6,6]O[3])	O[3](C[3,6]C[3,6,6]C[5,6,6]H)(C[3,6,6]C[3,6]C[6,6]2)	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>}	H(C[3,6]C[3,6,6]C[5,6,6]O[3])	O[3](C[3,6]C[3,6,6]C[5,6,6]H)(C[3,6,6]C[3,6]C[6,6]2){3|H<1>,6|C<4>}	116.5970	0.167	2	116.5970	0.028	2	116.5970	0.028	2	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[5,6,6]C[3,6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[5,6,6]C[3,6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	117.2823	0.083	3	117.2823	0.007	3	116.7348	0.393	6	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[5,6,6]C[3,6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[5,6,6]C[3,6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	116.1825	0.391	2	116.1825	0.153	2	116.7348	0.393	6	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[5,6,6]C[3,6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[5,6]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){3|O<2>,4|C<4>,4|H<1>}	H(C[3,6]C[5,6,6]C[3,6]O[3])	O[3](C[3,6]C[5,6,6]C[3,6]H)(C[3,6]C[3,6]C[5,6]H){1|H<1>,5|C<4>}	116.1970	0.000	1	116.1970	0.000	1	116.7348	0.393	6	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]C[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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	115.9390	0.000	1	115.9390	0.000	1	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]C[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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|O<1>,1|O<2>,3|C<4>}	115.5140	0.088	2	115.5140	0.008	2	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]C[5,6,6]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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	115.0343	1.901	3	115.0343	3.612	3	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]C[5,6]C[5]C)(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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	115.3470	0.000	1	115.3470	0.000	1	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]C[5,6]C[5]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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	115.9820	0.000	1	115.9820	0.000	1	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]C[5,6]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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<2>,4|C<4>}	115.6630	0.209	4	115.6630	0.044	4	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]C[5,6]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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	116.8230	0.000	1	117.4025	0.672	2	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]C[5,6]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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	117.9820	0.000	1	117.4025	0.672	2	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|N<3>,2|C<4>,3|H<1>}	116.4850	0.000	1	116.4850	0.000	1	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|N<2>,1|O<2>,2|C<4>,2|H<1>}	118.4510	0.000	1	116.1458	5.327	10	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){2|C<4>,2|H<1>,2|O<2>}	115.8897	2.292	9	116.1458	5.327	10	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|F<1>,2|H<1>,2|O<2>}	115.8945	2.173	2	115.3634	1.135	7	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[5,6]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[5,6]O[3])	O[3](C[3,6]C[3,6]C[5,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,2|H<1>,3|O<2>}	115.1510	0.570	5	115.3634	1.135	7	115.8232	2.360	32	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<2>,4|C<4>}	114.9140	0.000	1	114.9140	0.000	1	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[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>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|O<1>,1|O<2>,3|C<4>}	115.1110	0.000	1	115.0570	0.006	2	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[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>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|H<1>,2|O<2>,3|C<4>}	115.0030	0.000	1	115.0570	0.006	2	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]2)	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>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]2){1|C<2>,2|N<3>,3|C<4>,3|H<1>}	115.3440	0.000	1	115.3440	0.000	1	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]2)	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>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]2){1|C<2>,2|N<3>,3|C<4>,3|H<1>}	115.9900	0.000	1	115.9900	0.000	1	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,2|O<2>,3|C<4>}	117.4890	0.000	1	117.4890	0.000	1	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	116.2860	0.000	1	116.2860	0.000	1	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|N<3>,2|H<1>,3|C<4>}	115.4053	0.100	3	115.3400	0.024	4	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|N<3>,2|H<1>,3|C<4>}	115.1440	0.000	1	115.3400	0.024	4	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)2	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])	O[3](C[3,6]C[3,6]C[6,6]H)2{1|C<3>,1|H<1>,3|C<4>}	116.2720	0.000	1	115.0370	3.050	2	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)2	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])	O[3](C[3,6]C[3,6]C[6,6]H)2{1|H<1>,1|O<2>,4|C<4>}	113.8020	0.000	1	115.0370	3.050	2	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|O<1>,3|C<3>}	115.5860	0.000	1	115.5860	0.000	1	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,1|O<2>,4|C<4>}	116.4110	0.000	1	115.9374	0.095	7	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	115.8110	0.000	1	115.9374	0.095	7	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){2|H<1>,4|C<4>}	115.8420	0.000	1	115.9374	0.095	7	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){3|C<4>,3|H<1>}	115.8745	0.320	4	115.9374	0.095	7	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|O<1>,1|O<2>,3|C<4>}	115.8670	0.000	1	116.0070	0.039	2	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|H<1>,2|O<2>,3|C<4>}	116.1470	0.000	1	116.0070	0.039	2	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H)	C[3,6](C[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[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]H){1|C<4>,1|S<3>,2|H<1>,2|O<2>}	117.4460	0.000	1	117.4460	0.000	1	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C)	C[3,6](C[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>}	H(C[3,6]C[3,6]C[6,6]O[3])	O[3](C[3,6]C[3,6]C[6,6]H)(C[3,6]C[3,6]C[6]C){1|O<1>,2|C<3>,2|O<2>}	116.0360	0.000	1	116.0360	0.000	1	115.7686	0.582	25	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<3>,2|C<4>,3|H<1>}	115.2255	0.129	2	115.2255	0.017	2	120.1410	101.290	5	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)	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>}	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H){1|C<7>,2|C<4>,3|H<1>}	138.1280	0.000	1	138.1280	0.000	1	120.1410	101.290	5	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3,6]	H	O[3]	4:4:2:1:	4:	4:4:	C[6]-4:C[3,6]-4:O[3]-2:H-1:	C[3,6]-4:	C[3,6]-4: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)	H(C[3,6]C[3,6]C[6]O[3])	O[3](C[3,6]C[3,6]C[6]H)2	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])	O[3](C[3,6]C[3,6]C[6]H)2{1|C<4>,1|H<1>,2|C<3>,2|O<2>}	116.0630	0.165	2	116.0630	0.027	2	120.1410	101.290	5	115.5416	10.779	319	115.7394	11.432	410	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:3:2:1:	4:	4:3:	C[6a]-3:N[3]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:N[3]-3:	C[3](C[6a]C[6a,6a]C[6a])(N[3]O[3]C)(O[3]N[3])(H)	H(C[3]C[6a]N[3]O[3])	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C)	C[3](C[6a]C[6a,6a]C[6a])(N[3]O[3]C)(O[3]N[3])(H){1|H<1>,3|C<3>}	H(C[3]C[6a]N[3]O[3])	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C){2|C<3>}	115.6070	0.014	4	115.6070	0.000	4	115.9262	0.510	5	115.9262	0.510	5	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:3:2:1:	4:	4:3:	C[6a]-3:N[3]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:N[3]-3:	C[3](C[6a]C[6a]N[6a])(N[3]O[3]C)(O[3]N[3])(H)	H(C[3]C[6a]N[3]O[3])	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C)	C[3](C[6a]C[6a]N[6a])(N[3]O[3]C)(O[3]N[3])(H){1|H<1>,2|C<3>}	H(C[3]C[6a]N[3]O[3])	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C){1|C<3>,1|N<2>}	117.2030	0.000	1	117.2030	0.000	1	115.9262	0.510	5	115.9262	0.510	5	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[5a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[5a]C[5a]O[5a])(C[3]O[3]CC)(O[3]C[3])(H)	H(C[3]C[5a]C[3]O[3])	O[3](C[3]C[5a]C[3]H)(C[3]C[3]CC)	C[3](C[5a]C[5a]O[5a])(C[3]O[3]CC)(O[3]C[3])(H){1|H<1>,2|C<3>}	H(C[3]C[5a]C[3]O[3])	O[3](C[3]C[5a]C[3]H)(C[3]C[3]CC){1|C<3>,1|O<2>}	115.3237	0.552	3	115.3237	0.305	3	115.3237	0.305	3	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[5,6a]C[6a])(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)	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[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]HH){2|C<3>}	115.1120	0.000	1	115.1120	0.000	1	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a,6a]C[6a])(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	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[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	114.8940	0.000	1	114.8940	0.000	1	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)	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>}	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC){2|C<3>}	115.7750	0.000	1	115.6355	0.112	6	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)	C[3](C[6a]C[6a]2)(C[3]O[3]CC)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CC){2|C<3>}	115.6076	0.366	5	115.6355	0.112	6	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	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[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	114.9080	0.000	1	114.9308	1.267	32	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	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[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	116.3220	0.051	2	114.9308	1.267	32	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	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[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	114.7780	0.000	1	114.9308	1.267	32	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	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[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	115.5370	0.000	1	114.9308	1.267	32	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	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[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	116.3330	0.000	1	114.9308	1.267	32	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	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[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	115.6298	0.306	4	114.9308	1.267	32	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	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[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	116.3250	0.000	1	114.9308	1.267	32	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	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[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	114.5116	1.122	21	114.9308	1.267	32	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CN)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CN)	C[3](C[6a]C[6a]2)(C[3]O[3]CN)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CN){2|C<3>}	114.8790	1.047	2	114.8790	1.095	2	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)	C[3](C[6a]C[6a]2)(C[3]O[3]CS)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CS){2|C<3>}	114.4343	1.004	4	114.4343	1.008	4	114.9805	1.063	46	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:N[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:N[3]-4:	C[3](C[6a]C[6a]2)(N[3]O[3]HS)(O[3]N[3])(H)	H(C[3]C[6a]N[3]O[3])	O[3](C[3]C[6a]N[3]H)(N[3]C[3]HS)	C[3](C[6a]C[6a]2)(N[3]O[3]HS)(O[3]N[3])(H){1|Cl<1>,1|H<1>,2|C<3>}	H(C[3]C[6a]N[3]O[3])	O[3](C[3]C[6a]N[3]H)(N[3]C[3]HS){2|C<3>}	116.2800	0.331	2	116.2800	0.110	2	116.2800	0.110	2	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:P[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:P[3]-4:	C[3](C[6a]C[6a]2)(P[3]O[3]CW)(O[3]P[3])(H)	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]CW)	C[3](C[6a]C[6a]2)(P[3]O[3]CW)(O[3]P[3])(H){2|C<3>,2|C<4>}	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]CW){2|C<3>}	114.7585	0.006	2	115.1780	0.116	6	115.1780	0.116	6	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:P[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:P[3]-4:	C[3](C[6a]C[6a]2)(P[3]O[3]CW)(O[3]P[3])(H)	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]CW)	C[3](C[6a]C[6a]2)(P[3]O[3]CW)(O[3]P[3])(H){2|C<3>,2|F<1>}	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]CW){2|C<3>}	115.4413	0.092	3	115.1780	0.116	6	115.1780	0.116	6	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	3:4:2:1:	4:	4:4:	C[6a]-3:P[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:P[3]-4:	C[3](C[6a]C[6a]2)(P[3]O[3]CW)(O[3]P[3])(H)	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]CW)	C[3](C[6a]C[6a]2)(P[3]O[3]CW)(O[3]P[3])(H){2|C<3>,2|H<1>}	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]CW){2|C<3>}	115.2270	0.000	1	115.1780	0.116	6	115.1780	0.116	6	115.0649	0.941	57	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,5,6]-4: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	H(C[3]C[3,5,6]O[3]H)	O[3](C[3,5,6]C[5,5,6,6]C[5,6,6]C[3])(C[3]C[3,5,6]HH)	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>}	H(C[3]C[3,5,6]O[3]H)	O[3](C[3,5,6]C[5,5,6,6]C[5,6,6]C[3])(C[3]C[3,5,6]HH){1|C<3>,5|C<4>}	117.9338	0.033	6	117.9338	0.001	6	117.6702	3.423	24	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,5,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,5,6]-4:C[3]-4:	C[3](C[3,5,6]C[5,6]2O[3])(O[3]C[3,5,6])(H)2	H(C[3]C[3,5,6]O[3]H)	O[3](C[3,5,6]C[5,6]2C[3])(C[3]C[3,5,6]HH)	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>}	H(C[3]C[3,5,6]O[3]H)	O[3](C[3,5,6]C[5,6]2C[3])(C[3]C[3,5,6]HH){1|H<1>,1|O<2>,4|C<4>}	117.5823	2.144	18	117.5823	4.599	18	117.6702	3.423	24	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[3,5]C[5,6]O[3])(O[3]C[3,5])(H)2	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[3,5]C[5,6]C[3])(C[3]C[3,5]HH)	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>}	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[3,5]C[5,6]C[3])(C[3]C[3,5]HH){1|H<1>,1|O<2>,4|C<4>}	117.8700	0.020	2	117.8700	0.000	2	118.0642	0.471	11	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,5,6]C[5,6]O[3])(O[3]C[3,5])(H)2	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[5,5,6]C[5,6]C[3])(C[3]C[3,5]HH)	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>}	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[5,5,6]C[5,6]C[3])(C[3]C[3,5]HH){1|H<1>,2|C<3>,3|C<4>}	117.8753	0.016	3	117.8753	0.000	3	118.0642	0.471	11	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6]C[5]O[3])(O[3]C[3,5])(H)2	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)	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>}	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH){1|O<2>,2|H<1>,3|C<4>}	120.1300	0.000	1	118.5777	1.807	3	118.0642	0.471	11	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6]C[5]O[3])(O[3]C[3,5])(H)2	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH)	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>}	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[5,6]C[3]C[5])(C[3]C[3,5]HH){2|H<1>,4|C<4>}	117.8015	0.008	2	118.5777	1.807	3	118.0642	0.471	11	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(H)2	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)	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>}	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH){1|N<3>,1|O<1>,2|C<3>}	117.8460	0.000	1	117.8460	0.000	1	118.0642	0.471	11	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,5]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5]2O[3])(O[3]C[3,5])(H)2	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH)	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>}	H(C[3]C[3,5]O[3]H)	O[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]HH){1|H<1>,2|C<3>,3|C<4>}	117.8805	0.064	2	117.8805	0.004	2	118.0642	0.471	11	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6,6]-4:C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	H(C[3]C[3,6,6]O[3]H)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	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>}	H(C[3]C[3,6,6]O[3]H)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	117.8845	0.035	2	117.8565	0.004	24	117.8565	0.004	24	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6,6]-4:C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	H(C[3]C[3,6,6]O[3]H)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	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>}	H(C[3]C[3,6,6]O[3]H)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	117.8444	0.063	16	117.8565	0.004	24	117.8565	0.004	24	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6,6]-4:C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	H(C[3]C[3,6,6]O[3]H)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	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>}	H(C[3]C[3,6,6]O[3]H)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	117.8320	0.031	2	117.8565	0.004	24	117.8565	0.004	24	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6,6]-4:C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	H(C[3]C[3,6,6]O[3]H)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	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>}	H(C[3]C[3,6,6]O[3]H)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	117.8825	0.018	2	117.8565	0.004	24	117.8565	0.004	24	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6,6]-4:C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(H)2	H(C[3]C[3,6,6]O[3]H)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH)	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>}	H(C[3]C[3,6,6]O[3]H)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]HH){1|N<3>,1|O<1>,3|C<4>}	117.9230	0.066	2	117.8565	0.004	24	117.8565	0.004	24	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[3,6,6]C[3,6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3,6,6]C[3,6]C[3])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3,6,6]C[3,6]C[3])(C[3]C[3,6]HH){2|O<2>,4|C<4>}	117.8635	0.025	2	117.8635	0.001	2	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[3x6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3x6]C[3]C[6])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3x6]C[3]C[6])(C[3]C[3,6]HH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	117.8957	0.023	6	117.8680	0.003	8	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[3x6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3x6]C[3]C[6])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3x6]C[3]C[6])(C[3]C[3,6]HH){1|H<1>,1|O<2>,4|C<4>}	117.7850	0.011	2	117.8680	0.003	8	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[4,6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[4,6]2C[3])(C[3]C[3,6]HH)	C[3](C[3,6]C[4,6]2O[3])(O[3]C[3,6])(H)2{6|C<4>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[4,6]2C[3])(C[3]C[3,6]HH){6|C<4>}	120.1083	0.030	3	120.1083	0.001	3	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[5,6,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[5,6,6]C[3]C[6])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[5,6,6]C[3]C[6])(C[3]C[3,6]HH){1|C<3>,2|C<4>,2|H<1>}	117.7530	0.014	2	117.7530	0.000	2	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[5,6]C[3]C[6])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[5,6]C[3]C[6])(C[3]C[3,6]HH){1|O<2>,2|H<1>,3|C<4>}	117.8580	0.055	2	117.8580	0.003	2	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[5a,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[5a,6]C[3]C[6])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[5a,6]C[3]C[6])(C[3]C[3,6]HH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	117.7470	0.033	2	117.7470	0.001	2	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[6,6]C[3]C[6])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[6,6]C[3]C[6])(C[3]C[3,6]HH){1|H<1>,1|O<2>,4|C<4>}	117.9200	0.420	4	118.2500	0.777	10	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[6,6]C[3]C[6])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[6,6]C[3]C[6])(C[3]C[3,6]HH){1|H<1>,2|O<2>,3|C<4>}	117.8070	0.000	1	118.2500	0.777	10	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[6,6]C[3]C[6])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[6,6]C[3]C[6])(C[3]C[3,6]HH){1|O<2>,2|H<1>,3|C<4>}	117.8113	0.014	3	118.2500	0.777	10	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6,6]C[6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[6,6]C[3]C[6])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[6,6]C[3]C[6])(C[3]C[3,6]HH){2|H<1>,4|C<4>}	119.7895	0.718	2	118.2500	0.777	10	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6,6a]C[6,6]O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[6,6a]C[6,6]C[3])(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[6,6a]C[6,6]C[3])(C[3]C[3,6]HH){1|O<2>,3|C<3>}	117.7915	0.009	2	117.7915	0.000	2	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH){1|H<1>,1|O<1>,2|C<3>}	117.7610	0.045	2	117.4434	51.535	12	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH){1|O<2>,2|C<4>,3|H<1>}	117.8065	0.053	2	117.4434	51.535	12	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)	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>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH){1|O<2>,2|H<1>,3|C<4>}	115.6929	23.654	2	117.4434	51.535	12	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2{2|C<4>,4|H<1>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH){2|C<4>,4|H<1>}	117.8180	0.007	2	117.4434	51.535	12	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3,6]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(H)2{3|C<4>,3|H<1>}	H(C[3]C[3,6]O[3]H)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HH){3|C<4>,3|H<1>}	117.7910	0.036	4	117.4434	51.535	12	117.9794	14.098	43	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)	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]C[3]O[3]H)	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH){1|N<4>,2|O<2>}	117.6780	0.007	2	117.6780	0.000	2	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5,6]C[6a]O[3])(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[5,6]C[6a]C[3])(C[3]C[3]HH)	C[3](C[3]C[5,6]C[6a]O[3])(O[3]C[3])(H)2{2|C<3>,3|C<4>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[5,6]C[6a]C[3])(C[3]C[3]HH){2|C<3>,3|C<4>}	117.8760	0.000	1	117.8760	0.000	1	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]HH)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(H)2{3|C<4>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]HH){3|C<4>}	117.8120	0.020	2	117.8120	0.000	2	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH){1|C<4>,1|H<1>,1|O<2>}	117.8220	0.018	2	118.1159	0.540	14	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|C<4>,2|O<2>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH){1|C<4>,2|O<2>}	117.8395	0.018	2	118.1159	0.540	14	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|H<1>,2|C<4>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH){1|H<1>,2|C<4>}	119.8480	0.065	2	118.1159	0.540	14	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|N<3>,2|C<4>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH){1|N<3>,2|C<4>}	117.7955	0.048	4	118.1159	0.540	14	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH)	C[3](C[3]C[5]O[3]C)(O[3]C[3])(H)2{1|O<2>,2|C<4>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]C)(C[3]C[3]HH){1|O<2>,2|C<4>}	117.8555	0.048	4	118.1159	0.540	14	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH)	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]O[3]H)	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH){1|C<4>,1|H<1>,1|O<2>}	117.8195	0.024	6	117.8187	0.001	9	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH)	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]O[3]H)	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH){1|C<4>,1|N<3>,1|O<2>}	117.8560	0.000	1	117.8187	0.001	9	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH)	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]O[3]H)	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH){1|O<2>,2|C<4>}	117.7975	0.009	2	117.8187	0.001	9	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[6]C)(C[3]C[3]HH)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2{1|C<3>,2|C<4>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[6]C)(C[3]C[3]HH){1|C<3>,2|C<4>}	117.8330	0.000	1	117.5203	15.058	8	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[6]C)(C[3]C[3]HH)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(H)2{1|H<1>,2|C<4>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[6]C)(C[3]C[3]HH){1|H<1>,2|C<4>}	117.4756	4.189	7	117.5203	15.058	8	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[6]H)(C[3]C[3]HH)	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]O[3]H)	O[3](C[3]C[3]C[6]H)(C[3]C[3]HH){1|C<3>,2|C<4>}	117.7780	0.031	5	117.7856	0.001	7	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]C[6]H)(C[3]C[3]HH)	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]O[3]H)	O[3](C[3]C[3]C[6]H)(C[3]C[3]HH){1|C<4>,1|H<1>,1|O<2>}	117.8045	0.022	2	117.7856	0.001	7	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(H)2{2|C<3>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]HH){2|C<3>}	113.5992	4.975	4	113.5992	24.750	4	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(H)2{2|C<3>}	H(C[3]C[3]O[3]H)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]HH){2|C<3>}	117.7635	0.032	2	117.7635	0.001	2	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]CC)(C[3]C[3]HH)	C[3](C[3]O[3]CC)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]CC)(C[3]C[3]HH)	117.7767	0.056	18	117.7767	0.003	18	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]O[3]CH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	117.6161	0.911	40	117.6161	0.830	40	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:1:1:	4:	4:4:	C[3]-4:O[3]-2:H-1:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]HH)2	C[3](C[3]O[3]HH)(O[3]C[3])(H)2	H(C[3]C[3]O[3]H)	O[3](C[3]C[3]HH)2	114.3426	0.951	8	114.3426	0.905	8	117.3635	3.273	115	117.6095	4.933	217	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,4]-4:O[3]-2:N-3:H-1:	C[3]-4:	C[3,4]-4:C[3]-4:	C[3](C[3,4]C[4]2O[3])(O[3]C[3,4])(NOO)(H)	H(C[3]C[3,4]O[3]N)	O[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HN)	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>}	H(C[3]C[3,4]O[3]N)	O[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HN){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	116.3420	0.000	1	116.3420	0.000	1	116.3420	0.000	1	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H)	H(C[3]C[3,5]O[3]C)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)	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>}	H(C[3]C[3,5]O[3]C)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH){1|N<3>,1|O<1>,2|C<3>}	114.2850	2.038	2	114.2850	4.153	2	115.9633	1.956	8	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	H(C[3]C[3,5]O[3]C)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)	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>}	H(C[3]C[3,5]O[3]C)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH){1|N<3>,1|O<1>,2|C<3>}	116.3504	0.534	5	116.3504	0.285	5	115.9633	1.956	8	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,5]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H)	H(C[3]C[3,5]O[3]C)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)	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>}	H(C[3]C[3,5]O[3]C)	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH){1|N<3>,1|O<1>,2|C<3>}	117.3840	0.000	1	117.3840	0.000	1	115.9633	1.956	8	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H)	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[5,6]C[3]C[6])(C[3]C[3,6]CH)	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>}	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[5,6]C[3]C[6])(C[3]C[3,6]CH){1|C<3>,5|C<4>}	112.9410	0.000	1	112.9410	0.000	1	113.3690	0.366	2	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3,6]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H)	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H){2|C<3>,4|C<4>}	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH){2|C<3>,4|C<4>}	113.7970	0.000	1	113.7970	0.000	1	113.3690	0.366	2	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]2H)(C[3]C[3]CH)	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]O[3]C)	O[3](C[3]C[3]2H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	115.6030	0.000	1	115.6030	0.000	1	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]CH)	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[3]O[3]C)	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]CH){1|H<1>,2|C<4>}	115.5355	0.366	2	115.5355	0.134	2	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH){2|C<3>}	116.1690	0.184	2	116.1690	0.034	2	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	116.7488	1.088	13	116.7488	1.183	13	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	115.2541	0.527	9	115.2541	0.277	9	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	116.6650	0.000	1	116.6650	0.000	1	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	115.5690	0.146	4	115.5690	0.021	4	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	115.4710	0.000	1	115.4710	0.000	1	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	115.5156	0.188	5	115.5156	0.035	5	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	115.9915	0.136	2	115.9915	0.019	2	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	116.9350	0.000	1	116.9350	0.000	1	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	115.7510	0.000	1	115.7510	0.000	1	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	114.7535	0.220	2	114.7535	0.048	2	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	113.9220	0.000	1	113.9220	0.000	1	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	114.0540	1.806	4	114.0540	3.261	4	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	116.1725	3.005	6	116.1725	9.029	6	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	112.7000	3.032	2	112.7000	9.193	2	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:3:1:	4:	4:4:	C[3]-4:O[3]-2:C-3:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]SiH)(C[3]C[3]CH)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]SiH)(C[3]C[3]CH)	115.8650	0.000	1	115.8650	0.000	1	115.6662	2.379	58	115.6438	2.372	69	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,5]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5,5]C[5]O[3])(O[3]C[3,5])(CC[6]HH)(H)	H(C[3]C[3,5]O[3]C)	O[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]CH)	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>}	H(C[3]C[3,5]O[3]C)	O[3](C[3,5]C[5,5]C[3]C[5])(C[3]C[3,5]CH){1|H<1>,1|O<2>,4|C<4>}	112.1510	3.353	4	112.1510	11.244	4	112.9414	11.557	5	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,5]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5]O[3]O[5])(O[3]C[3,5])(CCHO)(H)	H(C[3]C[3,5]O[3]C)	O[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CH)	C[3](C[3,5]C[5]O[3]O[5])(O[3]C[3,5])(CCHO)(H){1|H<1>,2|C<3>}	H(C[3]C[3,5]O[3]C)	O[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]CH){1|H<1>,2|C<3>}	116.1030	0.000	1	116.1030	0.000	1	112.9414	11.557	5	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3,6,6]-4:C[3]-4:	C[3](C[3,6,6]C[3x6]C[6,6]O[3])(O[3]C[3,6,6])(CH3)(H)	H(C[3]C[3,6,6]O[3]C)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]CH)	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>}	H(C[3]C[3,6,6]O[3]C)	O[3](C[3,6,6]C[3x6]C[6,6]C[3])(C[3]C[3,6,6]CH){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	114.7440	0.202	2	114.7440	0.041	2	114.8177	0.037	3	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6,6]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3,6,6]-4:C[3]-4:	C[3](C[3,6,6]C[5,6,6]C[6,6]O[3])(O[3]C[3,6,6])(CH3)(H)	H(C[3]C[3,6,6]O[3]C)	O[3](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]CH)	C[3](C[3,6,6]C[5,6,6]C[6,6]O[3])(O[3]C[3,6,6])(CH3)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	H(C[3]C[3,6,6]O[3]C)	O[3](C[3,6,6]C[5,6,6]C[6,6]C[3])(C[3]C[3,6,6]CH){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	114.9650	0.000	1	114.9650	0.000	1	114.8177	0.037	3	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CCCH)(H)	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)	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>}	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	115.0570	0.000	1	115.0570	0.000	1	114.8898	0.257	8	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[6]HH)(H)	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CC[6]HH)(H){3|C<4>,3|H<1>}	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH){3|C<4>,3|H<1>}	115.5720	0.000	1	115.5720	0.000	1	114.8898	0.257	8	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H)	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)	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>}	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH){1|O<2>,2|C<4>,3|H<1>}	114.5013	0.111	3	114.5532	0.012	5	114.8898	0.257	8	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H)	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(CH3)(H){2|C<4>,4|H<1>}	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]CH){2|C<4>,4|H<1>}	114.6310	0.044	2	114.5532	0.012	5	114.8898	0.257	8	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3,6]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3,6]-4:C[3]-4:	C[3](C[3,6]C[6]O[3]O[6])(O[3]C[3,6])(CH3)(H)	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH)	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>}	H(C[3]C[3,6]O[3]C)	O[3](C[3,6]C[3]C[6]O[6])(C[3]C[3,6]CH){1|C<4>,1|N<3>,1|O<1>}	115.7230	0.000	1	115.7230	0.000	1	114.8898	0.257	8	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]B[5,5]O[3]H)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)	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]C[3]O[3]C)	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH){1|N<4>,2|O<2>}	116.0170	0.000	1	116.0170	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[3,5]O[3]H)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)	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]O[3]C)	O[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH){1|O<2>,2|C<4>}	113.2640	0.000	1	113.2640	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]2H)(C[3]C[3]CH)	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]O[3]C)	O[3](C[3]C[3]2H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	116.4540	0.000	1	116.4540	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH)	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]O[3]C)	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH){1|Br<1>,1|C<3>,1|C<4>}	115.3890	0.458	2	115.1357	0.298	3	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[4]O[3]H)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH)	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]O[3]C)	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH){1|C<3>,1|C<4>,1|H<1>}	114.6290	0.000	1	115.1357	0.298	3	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[5]H)(C[3]C[3]CH)	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]O[3]C)	O[3](C[3]C[3]C[5]H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	114.9120	0.000	1	114.9120	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CN[5]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[5]H)(C[3]C[3]CH)	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]O[3]C)	O[3](C[3]C[3]C[5]H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	114.9020	0.000	1	114.9020	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[6]C)(C[3]C[3]CH)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCCH)(H){1|C<3>,1|C<4>,1|O<2>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[6]C)(C[3]C[3]CH){1|C<3>,1|C<4>,1|O<2>}	113.9443	0.153	3	113.9443	0.023	3	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[6]C)(C[3]C[3]CH)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CCHH)(H){1|H<1>,2|C<4>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[6]C)(C[3]C[3]CH){1|H<1>,2|C<4>}	113.4802	0.611	4	113.4802	0.374	4	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[6]C)(C[3]C[3]CH)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CH3)(H){1|H<1>,2|C<4>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[6]C)(C[3]C[3]CH){1|H<1>,2|C<4>}	114.1420	0.000	1	114.1420	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[6]C)(C[3]C[3]CH)	C[3](C[3]C[6]O[3]C)(O[3]C[3])(CHHO)(H){1|C<4>,1|H<1>,1|O<2>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[6]C)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	114.9870	0.000	1	114.9870	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6]O[3]H)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]C[6]H)(C[3]C[3]CH)	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]O[3]C)	O[3](C[3]C[3]C[6]H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	115.2270	0.000	1	115.2270	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]N[6a]O[3])(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]N[6a]C[3])(C[3]C[3]CH)	C[3](C[3]C[6a]N[6a]O[3])(O[3]C[3])(CH3)(H){4|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]N[6a]C[3])(C[3]C[3]CH){4|C<3>}	115.1160	0.000	1	115.1160	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHN)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH){2|C<3>}	115.2578	0.387	5	115.2578	0.150	5	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CHHO)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH){2|C<3>}	115.7670	0.000	1	115.7670	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CN[6]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CN[6]HH)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]C)(C[3]C[3]CH){2|C<3>}	114.4580	1.305	2	114.4580	1.704	2	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHH)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	115.1250	0.000	1	115.1250	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CCHO)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	114.6315	2.225	2	114.6315	4.952	2	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[5]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[5]HH)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	116.1803	0.247	3	116.1803	0.061	3	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CF3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CF3)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	116.0140	0.000	1	116.0140	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHHO)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	116.4350	1.097	2	116.4350	1.204	2	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHOP)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CHOP)(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	114.4370	0.000	1	114.4370	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	114.4710	0.280	2	114.4710	0.078	2	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	114.2540	0.607	46	114.2540	0.369	46	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	115.1550	0.000	1	115.1550	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	114.3610	0.430	8	114.3610	0.184	8	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[3]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	113.7392	0.223	5	113.7392	0.050	5	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	113.8555	0.501	2	113.8555	0.251	2	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	113.5790	0.020	2	113.5790	0.000	2	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	114.9763	0.461	7	114.9763	0.212	7	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CHHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CHHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	114.7140	0.000	1	114.7140	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	115.1070	0.638	5	115.1070	0.407	5	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	113.9938	0.277	5	113.9938	0.076	5	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	113.5257	1.922	3	113.5257	3.694	3	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	115.0279	0.899	32	115.0279	0.809	32	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	113.6800	1.304	3	113.6800	1.702	3	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CCHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	115.0294	0.848	7	115.0294	0.719	7	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	116.4380	0.000	1	116.4380	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	114.5233	0.318	4	114.5233	0.101	4	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	113.9458	1.525	4	113.9458	2.326	4	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	113.3813	0.580	3	113.3813	0.336	3	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CClCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	115.4790	0.389	3	115.4790	0.151	3	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	110.5650	1.211	3	110.5650	1.466	3	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	114.1072	2.290	4	114.1072	5.245	4	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	112.9970	0.000	1	112.9970	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(CN[6]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(O[3]C[3])(CN[6]HH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	113.7140	0.000	1	113.7140	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]CS)	C[3](C[3]O[3]CS)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]CS)	115.1920	0.738	2	115.1920	0.545	2	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	115.7410	0.000	1	115.7410	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CCCO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]O[3]HH)(O[3]C[3])(CCCO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	115.1250	0.000	1	115.1250	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]O[3]HH)(O[3]C[3])(CCHH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	114.8427	0.699	4	114.8427	0.488	4	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]O[3]HH)(O[3]C[3])(CCHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	115.3565	0.170	2	115.3565	0.029	2	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[6]CH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	115.5250	0.000	1	115.5250	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]O[3]HH)(O[3]C[3])(CH3)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	113.5085	5.915	4	113.5085	34.990	4	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CHHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]O[3]HH)(O[3]C[3])(CHHN)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	113.0860	0.000	1	113.0860	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	115.2982	0.741	5	115.2982	0.549	5	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]SS)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]SS)	C[3](C[3]O[3]SS)(O[3]C[3])(CCCH)(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]SS)	114.7750	0.000	1	114.7750	0.000	1	114.5348	1.671	212	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	C[3]-4:O[3]-2:Si-4:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	H(C[3]C[3]O[3]Si)	O[3](C[3]C[3]SiH)(C[3]C[3]CH)	C[3](C[3]O[3]CH)(O[3]C[3])(SiC3)(H)	H(C[3]C[3]O[3]Si)	O[3](C[3]C[3]SiH)(C[3]C[3]CH)	115.4670	0.000	1	115.4670	0.000	1	115.4670	0.000	1	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	P[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	P[3]-4:C[3]-4:	C[3](P[3]C[5]O[3]Cr)(O[3]P[3])(CC3)(H)	H(C[3]O[3]P[3]C)	O[3](P[3]C[3]C[5]Cr)(C[3]P[3]CH)	C[3](P[3]C[5]O[3]Cr)(O[3]P[3])(CC3)(H){1|C<4>,2|C<3>}	H(C[3]O[3]P[3]C)	O[3](P[3]C[3]C[5]Cr)(C[3]P[3]CH){1|C<4>,2|C<3>}	111.6120	0.000	1	111.6120	0.000	1	114.1194	2.884	7	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	P[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	P[3]-4:C[3]-4:	C[3](P[3]C[5]O[3]Cr)(O[3]P[3])(CH3)(H)	H(C[3]O[3]P[3]C)	O[3](P[3]C[3]C[5]Cr)(C[3]P[3]CH)	C[3](P[3]C[5]O[3]Cr)(O[3]P[3])(CH3)(H){1|C<4>,2|C<3>}	H(C[3]O[3]P[3]C)	O[3](P[3]C[3]C[5]Cr)(C[3]P[3]CH){1|C<4>,2|C<3>}	115.2510	0.163	2	115.2510	0.026	2	114.1194	2.884	7	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	P[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	P[3]-4:C[3]-4:	C[3](P[3]C[5]O[3]Mo)(O[3]P[3])(CH3)(H)	H(C[3]O[3]P[3]C)	O[3](P[3]C[3]C[5]Mo)(C[3]P[3]CH)	C[3](P[3]C[5]O[3]Mo)(O[3]P[3])(CH3)(H){1|C<4>,2|C<3>}	H(C[3]O[3]P[3]C)	O[3](P[3]C[3]C[5]Mo)(C[3]P[3]CH){1|C<4>,2|C<3>}	115.2485	0.111	2	115.2485	0.012	2	114.1194	2.884	7	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	P[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	P[3]-4:C[3]-4:	C[3](P[3]O[3]CrC)(O[3]P[3])(CCCH)(H)	H(C[3]O[3]P[3]C)	O[3](P[3]C[3]CrC)(C[3]P[3]CH)	C[3](P[3]O[3]CrC)(O[3]P[3])(CCCH)(H)	H(C[3]O[3]P[3]C)	O[3](P[3]C[3]CrC)(C[3]P[3]CH)	114.4980	0.000	1	114.4980	0.000	1	114.1194	2.884	7	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:2:4:1:	4:	4:4:	P[3]-4:O[3]-2:C-4:H-1:	C[3]-4:	P[3]-4:C[3]-4:	C[3](P[3]O[3]MoC)(O[3]P[3])(CC3)(H)	H(C[3]O[3]P[3]C)	O[3](P[3]C[3]MoC)(C[3]P[3]CH)	C[3](P[3]O[3]MoC)(O[3]P[3])(CC3)(H)	H(C[3]O[3]P[3]C)	O[3](P[3]C[3]MoC)(C[3]P[3]CH)	111.7270	0.000	1	111.7270	0.000	1	114.1194	2.884	7	114.5083	1.846	236	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,5]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3,5]-4: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)	H(C[3]C[3,5]C[6a]O[3])	O[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]C[6a]H)	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>}	H(C[3]C[3,5]C[6a]O[3])	O[3](C[3,5]C[5,5]C[3]O[5])(C[3]C[3,5]C[6a]H){1|N<3>,1|O<2>,4|C<3>}	114.5040	1.013	2	114.5040	1.025	2	114.6210	0.554	3	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,5]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3,5]-4: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)	H(C[3]C[3,5]C[6a]O[3])	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)	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>}	H(C[3]C[3,5]C[6a]O[3])	O[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H){1|N<3>,1|O<1>,4|C<3>}	114.8550	0.000	1	114.8550	0.000	1	114.6210	0.554	3	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,5]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3,5]-4:	C[3](C[3,5]C[5]2O[3])(C[6a]C[6a]2)(O[3]C[3,5])(H)	H(C[3]C[3,5]C[6a]O[3])	O[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)	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>}	H(C[3]C[3,5]C[6a]O[3])	O[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	115.2847	1.052	3	115.2847	1.107	3	115.2847	1.107	3	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3,6]-4: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)	H(C[3]C[3,6]C[6a]O[3])	O[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H)	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>}	H(C[3]C[3,6]C[6a]O[3])	O[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C[6a]H){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	114.5010	0.388	3	114.5010	0.151	3	114.5010	0.151	3	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3,6]-4:	C[3](C[3,6]C[6]2O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H)	H(C[3]C[3,6]C[6a]O[3])	O[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)	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>}	H(C[3]C[3,6]C[6a]O[3])	O[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	114.8030	0.000	1	114.8030	0.000	1	113.3430	1.648	3	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3,6]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3,6]-4:	C[3](C[3,6]N[6]2O[3])(C[6a]C[6a]2)(O[3]C[3,6])(H)	H(C[3]C[3,6]C[6a]O[3])	O[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2)	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>}	H(C[3]C[3,6]C[6a]O[3])	O[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]N[6]2){6|C<3>}	112.6130	0.313	2	112.6130	0.098	2	113.3430	1.648	3	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3]-4:C[5]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]2H)	C[3](C[3]C[3]O[3]H)(C[5]C[5]2)(O[3]C[3])(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]2H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	117.2030	0.000	1	117.2030	0.000	1	117.2030	0.000	1	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]B[5,5]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]B[5,5]C[3]H)(C[3]C[6a]C[3]H)	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]C[6a]C[3]O[3])	O[3](C[3]B[5,5]C[3]H)(C[3]C[6a]C[3]H){1|N<4>,2|C<3>,2|O<2>}	115.5190	0.000	1	115.5190	0.000	1	114.8748	2.466	13	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)	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>}	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H){4|C<3>}	115.1065	0.584	4	115.1065	0.341	4	114.8748	2.466	13	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	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])	O[3](C[3]C[6a]C[3]H)2	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])	O[3](C[3]C[6a]C[3]H)2{4|C<3>}	115.5390	0.191	4	115.5390	0.036	4	114.8748	2.466	13	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]N)(C[6a]C[6a]2)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3]N)	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>}	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[6a]C[3]N){4|C<3>}	109.8080	0.000	1	109.8080	0.000	1	114.8748	2.466	13	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	C[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]ClC)(C[6a]C[6a]2)(O[3]C[3])(H)	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC)	C[3](C[3]O[3]ClC)(C[6a]C[6a]2)(O[3]C[3])(H){2|C<3>,2|H<1>}	H(C[3]C[6a]C[3]O[3])	O[3](C[3]C[6a]C[3]H)(C[3]C[3]ClC){2|C<3>}	115.1547	0.283	3	115.1547	0.080	3	114.8748	2.466	13	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	P[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:P[3]-4:	C[3](P[3]C[5]O[3]Cr)(C[6a]C[6a]2)(O[3]P[3])(H)	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]C[5]Cr)	C[3](P[3]C[5]O[3]Cr)(C[6a]C[6a]2)(O[3]P[3])(H){1|C<4>,2|H<1>,4|C<3>}	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]C[5]Cr){1|C<4>,4|C<3>}	115.1680	0.000	1	115.1680	0.000	1	114.0840	3.746	9	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	P[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:P[3]-4:	C[3](P[3]C[5]O[3]Mo)(C[6a]C[6a]2)(O[3]P[3])(H)	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]C[5]Mo)	C[3](P[3]C[5]O[3]Mo)(C[6a]C[6a]2)(O[3]P[3])(H){1|C<4>,2|H<1>,4|C<3>}	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]C[5]Mo){1|C<4>,4|C<3>}	115.1890	0.000	1	115.1890	0.000	1	114.0840	3.746	9	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	P[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:P[3]-4:	C[3](P[3]C[5]O[3]W)(C[6a]C[6a]2)(O[3]P[3])(H)	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]C[5]W)	C[3](P[3]C[5]O[3]W)(C[6a]C[6a]2)(O[3]P[3])(H){1|C<4>,2|H<1>,4|C<3>}	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]C[5]W){1|C<4>,4|C<3>}	115.1430	0.000	1	115.1430	0.000	1	114.0840	3.746	9	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	P[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:P[3]-4:	C[3](P[3]O[3]CrC)(C[6a]C[6a]2)(O[3]P[3])(H)	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]CrC)	C[3](P[3]O[3]CrC)(C[6a]C[6a]2)(O[3]P[3])(H){2|C<3>,2|C<4>}	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]CrC){2|C<3>}	114.5595	0.275	2	113.3045	7.198	4	114.0840	3.746	9	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	P[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:P[3]-4:	C[3](P[3]O[3]CrC)(C[6a]C[6a]2)(O[3]P[3])(H)	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]CrC)	C[3](P[3]O[3]CrC)(C[6a]C[6a]2)(O[3]P[3])(H){2|C<3>,2|H<1>}	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]CrC){2|C<3>}	112.0495	3.901	2	113.3045	7.198	4	114.0840	3.746	9	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:3:2:1:	4:	4:4:	P[3]-4:C[6a]-3:O[3]-2:H-1:	C[3]-4:	C[3]-4:P[3]-4:	C[3](P[3]O[3]MoC)(C[6a]C[6a]2)(O[3]P[3])(H)	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]MoC)	C[3](P[3]O[3]MoC)(C[6a]C[6a]2)(O[3]P[3])(H){2|C<3>,2|H<1>}	H(C[3]C[6a]O[3]P[3])	O[3](C[3]C[6a]P[3]H)(P[3]C[3]MoC){2|C<3>}	114.0190	1.554	2	114.0190	2.416	2	114.0840	3.746	9	114.5880	2.435	35	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[6a]O[3]H)(O[3]C[3])(H)	H(C[3]B[5,5]C[3]O[3])	O[3](C[3]B[5,5]C[3]H)(C[3]C[6a]C[3]H)	C[3](B[5,5]N[5,5]O[5]2)(C[3]C[6a]O[3]H)(O[3]C[3])(H){3|C<4>,4|C<3>}	H(C[3]B[5,5]C[3]O[3])	O[3](C[3]B[5,5]C[3]H)(C[3]C[6a]C[3]H){1|N<4>,2|C<3>,2|O<2>}	115.5880	0.000	1	115.5880	0.000	1	115.8547	0.174	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]B[5,5]C[3]O[3])	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH)	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]CH)(O[3]C[3])(H){2|C<3>,3|C<4>}	H(C[3]B[5,5]C[3]O[3])	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]CH){1|N<4>,2|O<2>}	115.6400	0.000	1	115.6400	0.000	1	115.8547	0.174	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	B[5,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]B[5,5]C[3]O[3])	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH)	C[3](B[5,5]N[5,5]O[5]2)(C[3]O[3]HH)(O[3]C[3])(H){2|C<3>,3|C<4>}	H(C[3]B[5,5]C[3]O[3])	O[3](C[3]B[5,5]C[3]H)(C[3]C[3]HH){1|N<4>,2|O<2>}	116.3360	0.000	1	116.3360	0.000	1	115.8547	0.174	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-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)	H(C[3]C[3,5]C[3]O[3])	O[3](C[3]C[3,5]C[3]H)(C[3]C[3]CC)	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>}	H(C[3]C[3,5]C[3]O[3])	O[3](C[3]C[3,5]C[3]H)(C[3]C[3]CC){1|O<2>,2|C<4>}	112.7400	0.399	2	112.7400	0.159	2	112.9913	0.269	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4: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)	H(C[3]C[3,5]C[3]O[3])	O[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH)	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[3,5]C[3]O[3])	O[3](C[3]C[3,5]C[3]H)(C[3]C[3]CH){1|O<2>,2|C<4>}	113.4940	0.000	1	113.4940	0.000	1	112.9913	0.269	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,5]-4:C[5]-4:O[3]-2:H-1:	C[3]-4:	C[3,5]-4:C[3]-4:	C[3](C[3,5]C[5]2O[3])(C[5]C[5]2O)(O[3]C[3,5])(H)	H(C[3]C[3,5]C[5]O[3])	O[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[5]H)	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>}	H(C[3]C[3,5]C[5]O[3])	O[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]C[5]H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	116.5620	0.000	1	116.5620	0.000	1	116.5620	0.000	1	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3,6]-4:C[5]-4:O[3]-2:H-1:	C[3]-4:	C[3,6]-4: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)	H(C[3]C[3,6]C[5]O[3])	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]C[5]H)	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>}	H(C[3]C[3,6]C[5]O[3])	O[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]C[5]H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	114.4040	0.000	1	114.4040	0.000	1	114.4040	0.000	1	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)	C[3](C[3]C[6a]O[3]H)(CC[6a]HO)(O[3]C[3])(H){2|C<3>}	H(C[3]C[3]O[3]C)	O[3](C[3]C[6a]C[3]H)(C[3]C[3]CH){2|C<3>}	115.2590	0.000	1	115.2590	0.000	1	115.3229	0.695	12	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(CC[3,6]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(CC[3,6]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	113.5670	0.000	1	113.5670	0.000	1	115.3229	0.695	12	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	C[3](C[3]O[3]CC)(CC[6a]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CC)(C[3]C[3]CH)	114.7550	0.322	3	114.7550	0.104	3	115.3229	0.695	12	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(CC[6a]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	115.4160	0.000	1	115.4160	0.000	1	115.3229	0.695	12	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	C[3](C[3]O[3]CH)(CC[6a]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)2	115.6160	0.188	2	115.6160	0.035	2	115.3229	0.695	12	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]CO)(CC[6a]HN)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]CO)	C[3](C[3]O[3]CO)(CC[6a]HN)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]CO)	115.3990	0.000	1	115.3990	0.000	1	115.3229	0.695	12	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(CN[6a]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	C[3](C[3]O[3]HH)(CN[6a]HH)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]HH)	116.5640	0.047	2	116.5640	0.002	2	115.3229	0.695	12	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]NS)	C[3](C[3]O[3]NS)(CC[6a]HO)(O[3]C[3])(H)	H(C[3]C[3]O[3]C)	O[3](C[3]C[3]CH)(C[3]C[3]NS)	115.6090	0.000	1	115.6090	0.000	1	115.3229	0.695	12	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	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])	O[3](C[3]C[3]C[5]H)(C[3]C[3]2H)	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])	O[3](C[3]C[3]C[5]H)(C[3]C[3]2H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	116.6200	0.000	1	116.6200	0.000	1	115.1803	1.492	4	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	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])	O[3](C[3]C[3]2H)(C[3]C[3]CC)	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])	O[3](C[3]C[3]2H)(C[3]C[3]CC){1|C<4>,1|H<1>,1|O<2>}	115.1040	0.000	1	115.1040	0.000	1	115.1803	1.492	4	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	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])	O[3](C[3]C[3]2H)(C[3]C[3]CH)	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])	O[3](C[3]C[3]2H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	113.6420	0.000	1	114.4985	1.467	2	115.1803	1.492	4	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	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])	O[3](C[3]C[3]2H)(C[3]C[3]CH)	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])	O[3](C[3]C[3]2H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	115.3550	0.000	1	114.4985	1.467	2	115.1803	1.492	4	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:C[6]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HH)(C[6]C[6]2C)(O[3]C[3])(H)	H(C[3]C[3]C[6]O[3])	O[3](C[3]C[3]C[6]H)(C[3]C[3]HH)	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]C[6]O[3])	O[3](C[3]C[3]C[6]H)(C[3]C[3]HH){1|C<3>,2|C<4>}	114.8143	0.303	3	114.8143	0.092	3	114.8143	0.092	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[3]-4:P-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[3]O[3]HP)(PC[6a]2Ru)(O[3]C[3])(H)	H(C[3]C[3]O[3]P)	O[3](C[3]C[3]HP)2	C[3](C[3]O[3]HP)(PC[6a]2Ru)(O[3]C[3])(H)	H(C[3]C[3]O[3]P)	O[3](C[3]C[3]HP)2	118.1810	0.437	2	118.1810	0.191	2	118.1810	0.191	2	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	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]C[4]O[3])	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH)	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]C[4]O[3])	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH){1|C<3>,1|C<4>,1|H<1>}	115.9370	0.000	1	115.9370	0.000	1	115.7673	0.023	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[4]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[4]C[4]2Br)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]C[4]O[3])	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH)	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]C[4]O[3])	O[3](C[3]C[3]C[4]H)(C[3]C[3]CH){1|Br<1>,1|C<3>,1|C<4>}	115.6825	0.062	2	115.6825	0.004	2	115.7673	0.023	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4: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)	H(C[3]C[5,6]C[3]O[3])	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]CH)	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[5,6]C[3]O[3])	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]CH){1|H<1>,2|C<4>}	114.2750	0.000	1	113.5220	1.134	2	113.9703	1.170	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4: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)	H(C[3]C[5,6]C[3]O[3])	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]CH)	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[5,6]C[3]O[3])	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]CH){1|H<1>,2|C<4>}	112.7690	0.000	1	113.5220	1.134	2	113.9703	1.170	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4: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)	H(C[3]C[5,6]C[3]O[3])	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]HH)	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[5,6]C[3]O[3])	O[3](C[3]C[5,6]C[3]H)(C[3]C[3]HH){3|C<4>}	114.8670	0.000	1	114.8670	0.000	1	113.9703	1.170	3	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[5]C[5]N[5]H)(C[3]O[3]CC)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CC)	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>}	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CC){1|C<4>,1|H<1>,1|N<3>}	114.3890	0.000	1	114.3890	0.000	1	114.1644	0.365	48	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[5]C[5]N[5]O)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH)	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]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH){1|C<4>,1|N<3>,1|O<2>}	115.4990	0.000	1	115.4990	0.000	1	114.1644	0.365	48	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[5]C[5]O[5]C)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH)	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]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH){1|O<2>,2|C<4>}	114.8580	0.000	1	114.8580	0.000	1	114.1644	0.365	48	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]CC)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CC)	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>}	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CC){1|C<4>,1|H<1>,1|O<2>}	113.9981	0.439	30	114.0456	0.193	40	114.1644	0.365	48	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]CC)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CC)	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>}	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CC){1|C<4>,1|H<1>,1|O<2>}	114.1879	0.427	10	114.0456	0.193	40	114.1644	0.365	48	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CH)	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]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	114.8890	0.000	1	115.3445	0.415	2	114.1644	0.365	48	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CH)	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]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	115.8000	0.000	1	115.3445	0.415	2	114.1644	0.365	48	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[5]C[5]O[5]H)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH)	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]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]HH){1|C<4>,1|H<1>,1|O<2>}	114.9820	0.035	2	114.9820	0.001	2	114.1644	0.365	48	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[5]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[5]C[5]O[5]O)(C[3]O[3]CC)(O[3]C[3])(H)	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CC)	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>}	H(C[3]C[3]C[5]O[3])	O[3](C[3]C[3]C[5]H)(C[3]C[3]CC){1|C<4>,2|O<2>}	112.6680	0.000	1	112.6680	0.000	1	114.1644	0.365	48	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[6,6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6,6]C[3x6]2H)(C[3]O[3]CC)(O[3]C[3])(H)	H(C[3]C[6,6]C[3]O[3])	O[3](C[3]C[6,6]C[3]H)(C[3]C[3]CC)	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>}	H(C[3]C[6,6]C[3]O[3])	O[3](C[3]C[6,6]C[3]H)(C[3]C[3]CC){1|H<1>,2|C<4>}	115.0350	0.000	1	115.0350	0.000	1	115.0350	0.000	1	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6]C[6]O[6]H)(C[3]O[3]CH)(O[3]C[3])(H)	H(C[3]C[3]C[6]O[3])	O[3](C[3]C[3]C[6]H)(C[3]C[3]CH)	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]C[6]O[3])	O[3](C[3]C[3]C[6]H)(C[3]C[3]CH){1|C<4>,1|H<1>,1|O<2>}	115.0780	0.000	1	115.0780	0.000	1	115.0830	0.000	2	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331
486	951	962	0:SP3_SP-NON_SP3	C[3]	H	O[3]	4:4:2:1:	4:	4:4:	C[6]-4:C[3]-4:O[3]-2:H-1:	C[3]-4:	C[3]-4:C[3]-4:	C[3](C[6]C[6]O[6]H)(C[3]O[3]HH)(O[3]C[3])(H)	H(C[3]C[3]C[6]O[3])	O[3](C[3]C[3]C[6]H)(C[3]C[3]HH)	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]C[6]O[3])	O[3](C[3]C[3]C[6]H)(C[3]C[3]HH){1|C<4>,1|H<1>,1|O<2>}	115.0880	0.000	1	115.0880	0.000	1	115.0830	0.000	2	114.6187	1.150	86	115.6465	4.528	705	116.3020	8.317	1331