466	893	956	0:SP3_SP2_SP2	C[6]	O	N	4:4:3:2:	4:3:	4:2:1:	C[6]-4:C[6]-4:N-3:O-2:	C[6]-4:C-3:	C[6]-4:N-2:O-1:	C[6](C[6]O[6]HH)2(NNO)(OC)	O(C[6]C[6]2N)(CCO)	N(C[6]C[6]2O)(NC[6])(O)	C[6](C[6]O[6]HH)2(NNO)(OC){1|C<4>}	O(C[6]C[6]2N)(CCO)	N(C[6]C[6]2O)(NC[6])(O)	106.3830	0.000	1	106.3830	0.000	1	106.3830	0.000	1	106.3830	0.000	1	106.3830	0.000	1	106.3830	0.000	1
466	893	956	0:SP3_SP2_SP3	C[6]	O	N	4:3:3:2:	4:3:	4:3:1:	C[6]-4:C[6]-3:N-3:O-2:	C[6]-4:N-3:	C[6]-4:C-3:H-1:	C[6](C[6]S[6]HH)(C[6]C[6]O)(NCH)(ON)	O(C[6]C[6]2N)(NCH)	N(C[6]C[6]2O)(COO)(H)	C[6](C[6]S[6]HH)(C[6]C[6]O)(NCH)(ON){1|C<4>,2|H<1>}	O(C[6]C[6]2N)(NCH)	N(C[6]C[6]2O)(COO)(H)	112.5020	0.000	1	112.5020	0.000	1	112.5020	0.000	1	112.5020	0.000	1	112.5020	0.000	1	112.5020	0.000	1
466	893	983	0:SP3_SP1_SP3	C[6,6]	O	C	4:4:2:2:	4:1:	4:2:	C[5,5,6,6]-4:C[3x6]-4:C-2:O-2:	C[6,6]-4:H-1:	C[6,6]-4:C-2:	C[6,6](C[5,5,6,6]C[5,3x6]N[5,5]C[5])(C[3x6]C[6,6]2H)(CC)(OH)	O(C[6,6]C[5,5,6,6]C[3x6]C)(H)	C(C[6,6]C[5,5,6,6]C[3x6]O)(CH)	C[6,6](C[5,5,6,6]C[5,3x6]N[5,5]C[5])(C[3x6]C[6,6]2H)(CC)(OH){1|C<3>,1|S<4>,3|C<4>,6|H<1>}	O(C[6,6]C[5,5,6,6]C[3x6]C)(H)	C(C[6,6]C[5,5,6,6]C[3x6]O)(CH)	106.7840	0.000	1	106.7840	0.000	1	106.7840	0.000	1	106.7840	0.000	1	107.7955	2.046	2	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6,6]	O	C	4:4:2:2:	4:4:	4:1:	C[3x6]-4:C[3x6]-4:O-2:C-2:	C[6,6]-4:Si-4:	C[6,6]-4:N-1:	C[6,6](C[3x6]C[6,6]2H)2(OSi)(CN)	O(C[6,6]C[3x6]2C)(SiC3)	C(C[6,6]C[3x6]2O)(N)	C[6,6](C[3x6]C[6,6]2H)2(OSi)(CN){2|C<4>,8|H<1>}	O(C[6,6]C[3x6]2C)(SiC3)	C(C[6,6]C[3x6]2O)(N)	108.8070	0.000	1	108.8070	0.000	1	108.8070	0.000	1	108.8070	0.000	1	107.7955	2.046	2	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:1:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-1:	C[6](C[6]C[6]Br)2(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(C)	C[6](C[6]C[6]Br)2(CC)(OH){2|Br<1>,1|C<4>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(C)	109.8650	0.000	1	109.8650	0.000	1	109.8650	0.000	1	109.8650	0.000	1	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH)	O(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2O)(CC[6a])	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH){1|C<4>,2|H<1>,4|C<3>}	O(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2O)(CC[6a])	105.7405	0.411	2	105.7405	0.169	2	108.7801	9.094	14	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH)	O(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH){1|C<4>,2|H<1>,4|C<3>}	O(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2O)(CH)	105.1840	1.048	2	109.6001	7.754	10	108.7801	9.094	14	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH)	O(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH){1|Cl<1>,1|C<4>,1|H<1>,4|C<3>}	O(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2O)(CH)	110.7041	1.687	8	109.6001	7.754	10	108.7801	9.094	14	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH)	O(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2O)(CSi)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH){1|Br<1>,1|H<1>,5|C<3>}	O(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2O)(CSi)	110.9460	0.000	1	107.7200	20.814	2	108.7801	9.094	14	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH)	O(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2O)(CSi)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OH){2|H<1>,5|C<3>}	O(C[6]C[6,6a]2C)(H)	C(C[6]C[6,6a]2O)(CSi)	104.4940	0.000	1	107.7200	20.814	2	108.7801	9.094	14	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6,6a]-3:C[6]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC)(OH)	O(C[6]C[6,6a]C[6]C)(H)	C(C[6]C[6,6a]C[6]O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CC)(OH){1|C<4>,2|C<3>,2|H<1>}	O(C[6]C[6,6a]C[6]C)(H)	C(C[6]C[6,6a]C[6]O)(CH)	105.4547	1.033	4	105.4547	1.067	4	105.4547	1.067	4	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]Br)2(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Br)2(CC)(OH){2|Br<1>,1|C<4>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	108.0015	3.502	2	108.0015	12.266	2	108.2310	5.192	9	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]C)2(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]C)2(CC)(OH){1|C<3>,2|C<4>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	106.1655	0.677	2	106.1655	0.458	2	108.2310	5.192	9	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]Cl)2(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]Cl)2(CC)(OH){2|Cl<1>,1|C<4>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	110.4870	0.000	1	110.4870	0.000	1	108.2310	5.192	9	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]F)2(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]F)2(CC)(OH){1|C<4>,2|F<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	108.6677	2.594	3	108.6677	6.730	3	108.2310	5.192	9	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:1:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]H)2(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]H)2(CC)(OH){1|C<4>,2|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	109.2550	0.000	1	109.2550	0.000	1	108.2310	5.192	9	108.1044	7.599	27	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:4:	4:1:	C[6]-3:C[6]-3:O-2:C-2:	C[6]-4:Si-4:	C[6]-4:N-1:	C[6](C[6]C[6]H)2(OSi)(CN)	O(C[6]C[6]2C)(SiC3)	C(C[6]C[6]2O)(N)	C[6](C[6]C[6]H)2(OSi)(CN){1|C<4>,2|H<1>}	O(C[6]C[6]2C)(SiC3)	C(C[6]C[6]2O)(N)	104.9550	0.000	1	104.9550	0.000	1	104.9550	0.000	1	104.9550	0.000	1	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:4:	4:2:	C[6,6a]-3:C[6,6a]-3:C-2:O-2:	C[6]-4:C-4:	C[6]-4:C-2:	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OC)	O(C[6]C[6,6a]2C)(CH3)	C(C[6]C[6,6a]2O)(CH)	C[6](C[6,6a]C[6,6a]C[6a])2(CC)(OC){1|C<4>,2|H<1>,4|C<3>}	O(C[6]C[6,6a]2C)(CH3)	C(C[6]C[6,6a]2O)(CH)	103.7115	0.721	2	103.7115	0.519	2	103.7115	0.519	2	105.3098	7.361	5	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:4:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C-4:	C[6]-4:C-2:	C[6](C[6]C[6]H)2(CC)(OC)	O(C[6]C[6]2C)(CH3)	C(C[6]C[6]2O)(CC[6])	C[6](C[6]C[6]H)2(CC)(OC){1|C<4>,2|H<1>}	O(C[6]C[6]2C)(CH3)	C(C[6]C[6]2O)(CC[6])	110.0610	0.000	1	110.0610	0.000	1	106.3753	10.204	3	105.3098	7.361	5	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:3:2:2:	4:4:	4:2:	C[6]-3:C[6]-3:C-2:O-2:	C[6]-4:C-4:	C[6]-4:C-2:	C[6](C[6]C[6]H)2(CC)(OC)	O(C[6]C[6]2C)(CH3)	C(C[6]C[6]2O)(CC[6a])	C[6](C[6]C[6]H)2(CC)(OC){1|C<4>,2|H<1>}	O(C[6]C[6]2C)(CH3)	C(C[6]C[6]2O)(CC[6a])	104.5325	0.179	2	104.5325	0.032	2	106.3753	10.204	3	105.3098	7.361	5	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	3:4:2:2:	4:1:	4:2:	C[6,6a]-3:C[5,6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6,6]C[5]C)(CC)(OH)	O(C[6]C[6,6a]C[5,6]C)(H)	C(C[6]C[6,6a]C[5,6]O)(CH)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,6,6]C[5]C)(CC)(OH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O(C[6]C[6,6a]C[5,6]C)(H)	C(C[6]C[6,6a]C[5,6]O)(CH)	110.4180	0.436	2	110.4180	0.190	2	110.4180	0.190	2	110.4180	0.190	2	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:3:2:2:	4:1:	4:2:	C[6]-4:C[6]-3:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC)(OH){1|C<4>,3|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	109.6160	0.000	1	109.6160	0.000	1	109.6160	0.000	1	109.6160	0.000	1	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:1:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:N-1:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CN)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(N)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CN)(OH){2|C<4>,3|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(N)	107.5020	0.219	2	107.5020	0.048	2	107.5020	0.048	2	107.5020	0.048	2	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CC[6a])	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC)(OH){2|C<4>,3|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CC[6a])	107.3280	0.000	1	107.3280	0.000	1	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC)(OH){2|C<4>,3|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	108.6660	0.000	1	108.6660	0.000	1	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6,6]HO)(C[6]C[6]HO)(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CC)	C[6](C[6]C[6,6]HO)(C[6]C[6]HO)(CC)(OH){1|C<4>,2|H<1>,2|O<2>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CC)	112.3165	0.067	2	112.3165	0.005	2	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC)(OH){2|H<1>,3|C<4>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	110.9350	0.000	1	110.9350	0.000	1	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CC)(OH){1|C<4>,4|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	109.7943	0.703	3	109.7943	0.494	3	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CC[6a])	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC)(OH){1|C<4>,4|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CC[6a])	110.6640	1.523	4	110.6640	2.319	4	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC)(OH){1|C<4>,4|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	109.9107	0.595	3	109.9107	0.354	3	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]HH)2(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CAu)	C[6](C[6]C[6]HH)2(CC)(OH){1|C<4>,4|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CAu)	109.6643	0.779	3	109.6643	0.607	3	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]HH)2(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)2(CC)(OH){1|C<3>,4|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	108.7090	0.000	1	109.7013	0.386	14	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]HH)2(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)2(CC)(OH){1|C<4>,4|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	109.7776	0.574	13	109.7013	0.386	14	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6]HH)2(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CI)	C[6](C[6]C[6]HH)2(CC)(OH){1|C<4>,4|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CI)	109.5322	2.144	10	109.5322	4.598	10	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:1:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:H-1:	C[6]-4:C-2:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CC)(OH)	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CC)(OH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(C[6]C[6]2C)(H)	C(C[6]C[6]2O)(CH)	110.1690	0.000	1	110.1690	0.000	1	109.8520	1.942	43	109.8520	1.942	43	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:4:	4:1:	C[5,6]-4:C[6]-4:O-2:C-2:	C[6]-4:Si-4:	C[6]-4:N-1:	C[6](C[5,6]C[5,5a]C[5,6]H)(C[6]C[6]CC)(OSi)(CN)	O(C[6]C[5,6]C[6]C)(SiC3)	C(C[6]C[5,6]C[6]O)(N)	C[6](C[5,6]C[5,5a]C[5,6]H)(C[6]C[6]CC)(OSi)(CN){1|C<4>,2|H<1>,3|C<3>}	O(C[6]C[5,6]C[6]C)(SiC3)	C(C[6]C[5,6]C[6]O)(N)	109.8670	0.000	1	109.8670	0.000	1	109.8670	0.000	1	109.0623	2.364	4	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:4:	4:1:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:C-4:	C[6]-4:N-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CN)(OC)	O(C[6]C[6]2C)(CCHH)	C(C[6]C[6]2O)(N)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CN)(OC){1|C<3>,1|C<4>,3|H<1>}	O(C[6]C[6]2C)(CCHH)	C(C[6]C[6]2O)(N)	106.8550	0.000	1	106.8550	0.000	1	108.0380	2.799	2	109.0623	2.364	4	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:4:	4:1:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:C-4:	C[6]-4:N-1:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN)(OC)	O(C[6]C[6]2C)(CH3)	C(C[6]C[6]2O)(N)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN)(OC){1|C<4>,4|H<1>}	O(C[6]C[6]2C)(CH3)	C(C[6]C[6]2O)(N)	109.2210	0.000	1	109.2210	0.000	1	108.0380	2.799	2	109.0623	2.364	4	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:4:	4:1:	C[6]-4:C[6]-4:O-2:C-2:	C[6]-4:Si-4:	C[6]-4:N-1:	C[6](C[6]C[6]HH)2(OSi)(CN)	O(C[6]C[6]2C)(SiC3)	C(C[6]C[6]2O)(N)	C[6](C[6]C[6]HH)2(OSi)(CN){1|C<3>,1|C<4>,3|H<1>}	O(C[6]C[6]2C)(SiC3)	C(C[6]C[6]2O)(N)	110.3060	0.000	1	110.3060	0.000	1	110.3060	0.000	1	109.0623	2.364	4	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:4:	4:2:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:C-4:	C[6]-4:C-2:	C[6](C[6]C[6]HH)2(CC)(OC)	O(C[6]C[6]2C)(CH3)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[6]HH)2(CC)(OC){1|C<4>,4|H<1>}	O(C[6]C[6]2C)(CH3)	C(C[6]C[6]2O)(CH)	110.6460	0.000	1	110.6460	0.000	1	110.6460	0.000	1	111.3045	0.867	2	108.9561	5.451	88	108.9303	5.381	90
466	893	983	0:SP3_SP1_SP3	C[6]	O	C	4:4:2:2:	4:4:	4:2:	C[6]-4:C[6]-4:O-2:C-2:	C[6]-4:Si-4:	C[6]-4:C-2:	C[6](C[6]C[3,6]CH)(C[6]C[6]CH)(OSi)(CC)	O(C[6]C[6]2C)(SiC3)	C(C[6]C[6]2O)(CH)	C[6](C[6]C[3,6]CH)(C[6]C[6]CH)(OSi)(CC){2|C<4>,3|H<1>}	O(C[6]C[6]2C)(SiC3)	C(C[6]C[6]2O)(CH)	111.9630	0.000	1	111.9630	0.000	1	111.9630	0.000	1	111.3045	0.867	2	108.9561	5.451	88	108.9303	5.381	90
466	897	951	0:SP3_SP-NON_SP3	C[6]	O[4,6]	H	3:3:1:1:	3:3:4:	4:	C[6,6a]-3:O[4,6]-3:H-1:H-1:	Ge[4,6]-3:Ge[4,6]-3:C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(O[4,6]Ge[4,6]2)(H)2	O[4,6](Ge[4,6]O[4,6]O[6])2(C[6]C[6,6a]HH)	H(C[6]C[6,6a]O[4,6]H)	C[6](C[6,6a]C[6,6a]C[6a])(O[4,6]Ge[4,6]2)(H)2{1|H<1>,1|O<3>,2|C<3>,2|O<2>}	O[4,6](Ge[4,6]O[4,6]O[6])2(C[6]C[6,6a]HH){1|C<4>,3|C<3>}	H(C[6]C[6,6a]O[4,6]H)	109.5652	0.041	4	109.5652	0.002	4	109.5652	0.002	4	109.5652	0.002	4	109.5652	0.002	4	109.5652	0.002	4
466	899	899	0:SP3_SP-NON_SP-NON	C[6]	C	C	3:2:1:1:	4:	4:	N[6]-3:C[6]-2:C-1:C-1:	C[6]-4:	C[6]-4:	C[6](N[6]C[6]O)(C[6]C[6])(C)2	C(C[6]C[6]N[6]C)	C(C[6]C[6]N[6]C)	C[6](N[6]C[6]O)(C[6]C[6])(C)2{1|C<2>,2|C<1>}	C(C[6]C[6]N[6]C)	C(C[6]C[6]N[6]C)	108.8805	0.127	2	108.8805	0.016	2	108.8805	0.016	2	108.8805	0.016	2	108.8805	0.016	2	108.8805	0.016	2
466	899	951	0:SP3_SP-NON_SP-NON	C[6]	C	H	3:3:1:1:	4:	4:	C[6]-3:C[6]-3:C-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]H)(C[6]C[6]O)(C)(H)	C(C[6]C[6]2H)	H(C[6]C[6]2C)	C[6](C[6]C[6]H)(C[6]C[6]O)(C)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)	H(C[6]C[6]2C)	12.7135	0.000	1	12.7135	0.000	1	12.7135	0.000	1	12.7135	0.000	1	61.1932	4700.572	2	61.1932	4700.572	2
466	899	951	0:SP3_SP-NON_SP-NON	C[6]	C	H	4:2:1:1:	4:	4:	C[6]-4:O[6]-2:C-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(C)(H)	C(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(C)(H){1|C<3>,1|O<2>,1|S<2>,2|H<1>}	C(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]C)	109.6730	0.000	1	109.6730	0.000	1	109.6730	0.000	1	109.6730	0.000	1	61.1932	4700.572	2	61.1932	4700.572	2
466	902	951	0:SP3_SP-NON_SP2	C[6]	C[3,6]	H	3:4:4:1:	4:4:2:	4:	C[3,6]-3:C[6]-4:C-4:H-1:	C[3,6]-4:C[6]-4:O[3]-2:	C[6]-4:	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6])	H(C[6]C[3,6]C[6]C)	C[6](C[3,6]C[3,6]O[3])(C[6]C[3]C[6]H)(CC3)(H){1|O<2>,2|H<1>,4|C<4>}	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CH)(O[3]C[3,6]){2|C<4>,3|H<1>}	H(C[6]C[3,6]C[6]C)	104.8840	0.000	1	104.8840	0.000	1	104.8840	0.000	1	104.8840	0.000	1	104.8840	0.000	1	107.2965	2.587	4
466	902	951	0:SP3_SP-NON_SP2	C[6]	C[3]	H	3:4:2:1:	4:4:2:	4:	C[3]-3:C[6]-4:O[6]-2:H-1:	C[6]-4:C[3]-4:N[3]-2:	C[6]-4:	C[6](C[3]C[3]N[3])(C[6]C[6]HO)(O[6]Si[6])(H)	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3])	H(C[6]C[3]C[6]O[6])	C[6](C[3]C[3]N[3])(C[6]C[6]HO)(O[6]Si[6])(H){1|O<2>,2|C<4>,4|H<1>}	C[3](C[6]C[6]O[6]H)(C[3]N[3]HH)(N[3]C[3]){1|Si<4>,1|C<4>,1|H<1>,1|O<2>}	H(C[6]C[3]C[6]O[6])	108.1130	0.000	2	108.1130	0.000	2	108.1130	0.000	2	108.1130	0.000	2	108.1007	0.000	3	107.2965	2.587	4
466	902	951	0:SP3_SP-NON_SP2	C[6]	C[3]	H	3:4:4:1:	4:3:4:	4:	C[3]-3:C[6]-4:C[6]-4:H-1:	C[3,6]-4:C[3]-3:C[6]-4:	C[6]-4:	C[6](C[3]C[3,6]C[3])(C[6]C[6]HH)2(H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H)	H(C[6]C[3]C[6]2)	C[6](C[3]C[3,6]C[3])(C[6]C[6]HH)2(H){1|C<4>,2|N<3>,5|H<1>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	H(C[6]C[3]C[6]2)	108.0760	0.000	1	108.0760	0.000	1	108.0760	0.000	1	108.0760	0.000	1	108.1007	0.000	3	107.2965	2.587	4
466	903	951	0:SP3_SP-NON_SP2	C[6,6]	Se[6,6]	H	3:4:4:1:	4:4:1:	4:	Se[6,6]-3:C[6]-4:C[6]-4:H-1:	C[6,6]-4:C[6,6]-4:Br-1:	C[6,6]-4:	C[6,6](Se[6,6]C[6,6]Br)(C[6]C[6]BrH)(C[6]C[6]HH)(H)	Se[6,6](C[6,6]C[6]2H)2(Br)	H(C[6,6]Se[6,6]C[6]2)	C[6,6](Se[6,6]C[6,6]Br)(C[6]C[6]BrH)(C[6]C[6]HH)(H){2|C<4>,5|H<1>}	Se[6,6](C[6,6]C[6]2H)2(Br){2|Br<1>,2|C<4>,6|H<1>}	H(C[6,6]Se[6,6]C[6]2)	107.5325	0.246	4	107.5325	0.060	4	107.5325	0.060	4	107.5325	0.060	4	107.5325	0.060	4	108.7865	0.541	28
466	903	951	0:SP3_SP-NON_SP2	C[6]	Se[6,6]	H	3:4:1:1:	6:4:4:	4:	Se[6,6]-3:C[6]-4:H-1:H-1:	Ga[4x6]-6:C[6]-4:C[6]-4:	C[6]-4:	C[6](Se[6,6]Ga[4x6]C[6])(C[6]C[6]HH)(H)2	Se[6,6](Ga[4x6]Se[6,6]3Cl2)(C[6]C[6]HH)2	H(C[6]Se[6,6]C[6]H)	C[6](Se[6,6]Ga[4x6]C[6])(C[6]C[6]HH)(H)2{2|Cl<1>,3|Se<3>,1|C<4>,4|H<1>}	Se[6,6](Ga[4x6]Se[6,6]3Cl2)(C[6]C[6]HH)2{4|H<1>,6|C<4>}	H(C[6]Se[6,6]C[6]H)	108.8311	0.330	13	108.8311	0.109	13	108.8311	0.109	13	108.8815	0.132	20	108.8815	0.132	20	108.7865	0.541	28
466	903	951	0:SP3_SP-NON_SP2	C[6]	Se[6,6]	H	3:4:1:1:	6:4:4:	4:	Se[6,6]-3:C[6]-4:H-1:H-1:	In[4x6]-6:C[6]-4:C[6]-4:	C[6]-4:	C[6](Se[6,6]In[4x6]C[6])(C[6]C[6]HH)(H)2	Se[6,6](In[4x6]Se[6,6]3Cl2)(C[6]C[6]HH)2	H(C[6]Se[6,6]C[6]H)	C[6](Se[6,6]In[4x6]C[6])(C[6]C[6]HH)(H)2{2|Cl<1>,3|Se<3>,1|C<4>,4|H<1>}	Se[6,6](In[4x6]Se[6,6]3Cl2)(C[6]C[6]HH)2{4|H<1>,6|C<4>}	H(C[6]Se[6,6]C[6]H)	108.9750	0.429	7	108.9750	0.184	7	108.9750	0.184	7	108.8815	0.132	20	108.8815	0.132	20	108.7865	0.541	28
466	903	951	0:SP3_SP-NON_SP2	C[6]	Se[6]	H	3:4:1:1:	3:4:4:	4:	Se[6]-3:C[6]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:	C[6]-4:	C[6](Se[6]C[6,6a]C)(C[6]C[6]CH)(H)2	Se[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)	H(C[6]Se[6]C[6]H)	C[6](Se[6]C[6,6a]C)(C[6]C[6]CH)(H)2{1|O<1>,2|C<3>}	Se[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3){1|C<4>,2|H<1>,3|C<3>}	H(C[6]Se[6]C[6]H)	109.5660	1.005	4	109.5660	1.010	4	109.5660	1.010	4	109.5660	1.010	4	109.5660	1.010	4	108.7865	0.541	28
466	909	909	0:SP3_SP2_SP2	C[6]	S	S	4:3:2:2:	3:4:	3:4:	C[6]-4:C[6]-3:S-2:S-2:	C[6a]-3:C[6]-4:	C[6a]-3:C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a])2	S(C[6a]C[6a]2)(C[6]C[6]2S)	S(C[6a]C[6a]2)(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a])2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2S)	S(C[6a]C[6a]2)(C[6]C[6]2S)	104.4676	0.416	5	104.4676	0.173	5	104.4676	0.173	5	104.4676	0.173	5	104.4676	0.173	5	104.4676	0.173	5
466	909	909	0:SP3_SP3_SP3	C[6,6]	S	S	4:4:2:2:	4:4:	4:4:	C[3x6]-4:C[3x6]-4:S-2:S-2:	C[6,6]-4:C-4:	C[6,6]-4:C-4:	C[6,6](C[3x6]C[6,6]2H)2(SC)2	S(C[6,6]C[3x6]2S)(CCHH)	S(C[6,6]C[3x6]2S)(CCHH)	C[6,6](C[3x6]C[6,6]2H)2(SC)2{2|C<4>,8|H<1>}	S(C[6,6]C[3x6]2S)(CCHH)	S(C[6,6]C[3x6]2S)(CCHH)	109.0865	0.276	2	109.0865	0.076	2	109.0865	0.076	2	109.0865	0.076	2	109.0865	0.076	2	111.3218	4.508	6
466	909	909	0:SP3_SP3_SP3	C[6]	S	S	2:2:2:2:	4:2:	4:2:	C[6]-2:C[6]-2:S-2:S-2:	C[6]-4:C-2:	C[6]-4:C-2:	C[6](C[6]C[5,3x6])(C[6]C[6])(SC)2	S(C[6]C[6]2S)(CC)	S(C[6]C[6]2S)(CC)	C[6](C[6]C[5,3x6])(C[6]C[6])(SC)2{1|C<4>,2|C<3>}	S(C[6]C[6]2S)(CC)	S(C[6]C[6]2S)(CC)	113.1050	0.000	1	113.1050	0.000	1	113.1050	0.000	1	113.1050	0.000	1	112.4395	2.490	4	111.3218	4.508	6
466	909	909	0:SP3_SP3_SP3	C[6]	S	S	3:3:2:2:	4:4:	4:4:	N[6]-3:N[6]-3:S-2:S-2:	C[6]-4:C-4:	C[6]-4:C-4:	C[6](N[6]C[6a]C[6])2(SC)2	S(C[6]N[6]2S)(CH3)	S(C[6]N[6]2S)(CH3)	C[6](N[6]C[6a]C[6])2(SC)2{1|C<4>,2|O<1>,4|C<3>}	S(C[6]N[6]2S)(CH3)	S(C[6]N[6]2S)(CH3)	110.7650	0.000	1	110.7650	0.000	1	110.7650	0.000	1	110.7650	0.000	1	112.4395	2.490	4	111.3218	4.508	6
466	909	909	0:SP3_SP3_SP3	C[6]	S	S	4:4:2:2:	4:2:	4:2:	C[6]-4:C[6]-4:S-2:S-2:	C[6]-4:S-2:	C[6]-4:S-2:	C[6](C[6]C[6]HH)2(SS)2	S(C[6]C[6]2S)(SC[6])	S(C[6]C[6]2S)(SS)	C[6](C[6]C[6]HH)2(SS)2{1|C<4>,4|H<1>}	S(C[6]C[6]2S)(SC[6])	S(C[6]C[6]2S)(SS)	112.9440	1.928	2	112.9440	3.716	2	112.9440	3.716	2	112.9440	3.716	2	112.4395	2.490	4	111.3218	4.508	6
466	909	930	0:SP3_SP2_SP2	C[6]	S	C	4:2:2:3:	4:3:	4:2:1:	C[6]-4:O[6]-2:S-2:C-3:	C[6]-4:C[6a]-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO)	S(C[6]C[6]O[6]C)(C[6a]C[6a]2)	C(C[6]C[6]O[6]S)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]C)(C[6a]C[6a]2)	C(C[6]C[6]O[6]S)(OC)(O)	107.3670	0.000	1	107.3670	0.000	1	107.3670	0.000	1	107.3670	0.000	1	104.6570	5.671	3	104.6570	5.671	3
466	909	930	0:SP3_SP2_SP2	C[6]	S	C	4:3:2:3:	4:3:	4:2:1:	C[6]-4:N[6]-3:S-2:C-3:	C[6]-4:C[6a]-3:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]S)(SC[6a])(CHN)	S(C[6]C[6]N[6]C)(C[6a]C[6a]2)	C(C[6]C[6]N[6]S)(NS)(H)	C[6](C[6]C[6]HH)(N[6]C[6]S)(SC[6a])(CHN){1|C<3>,3|H<1>}	S(C[6]C[6]N[6]C)(C[6a]C[6a]2)	C(C[6]C[6]N[6]S)(NS)(H)	102.8980	0.000	1	102.8980	0.000	1	102.8980	0.000	1	102.8980	0.000	1	104.6570	5.671	3	104.6570	5.671	3
466	909	930	0:SP3_SP2_SP2	C[6]	S	C	4:4:3:2:	4:3:	4:3:1:	C[6,6]-4:C[6]-4:C-3:S-2:	C[6]-4:C[6a]-3:	C[6]-4:C[6a]-3:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a])	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	C(C[6]C[6,6]C[6]S)(C[6a]C[6a]N[6a])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a]){1|N<3>,2|C<4>,5|H<1>}	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	C(C[6]C[6,6]C[6]S)(C[6a]C[6a]N[6a])(O)	103.7060	0.000	1	103.7060	0.000	1	103.7060	0.000	1	103.7060	0.000	1	104.6570	5.671	3	104.6570	5.671	3
466	909	930	0:SP3_SP2_SP3	C[6]	S	C	3:3:3:2:	4:4:	4:2:1:	C[6]-3:N[6]-3:C-3:S-2:	C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(SC)	S(C[6]C[6]N[6]C)(CC[6a]HH)	C(C[6]C[6]N[6]S)(OC)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(SC){1|O<1>,2|C<4>}	S(C[6]C[6]N[6]C)(CC[6a]HH)	C(C[6]C[6]N[6]S)(OC)(O)	104.1420	0.000	1	104.1420	0.000	1	104.1420	0.000	1	104.1420	0.000	1	109.4046	14.883	5	109.4046	14.883	5
466	909	930	0:SP3_SP2_SP3	C[6]	S	C	3:4:3:2:	4:4:	4:2:1:	C[6]-3:C[6]-4:C-3:S-2:	C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SC)	S(C[6]C[6]2C)(CF3)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SC){2|C<3>,2|H<1>}	S(C[6]C[6]2C)(CF3)	C(C[6]C[6]2S)(OC)(O)	107.2080	0.000	1	107.2080	0.000	1	107.2080	0.000	1	107.2080	0.000	1	109.4046	14.883	5	109.4046	14.883	5
466	909	930	0:SP3_SP2_SP3	C[6]	S	C	4:2:3:2:	4:4:	4:2:1:	C[6]-4:S[6]-2:C-3:S-2:	C[6]-4:C-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC)	S(C[6]C[6]S[6]C)(CCHH)	C(C[6]C[6]S[6]S)(OC)(O)	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC){1|C<3>,3|H<1>}	S(C[6]C[6]S[6]C)(CCHH)	C(C[6]C[6]S[6]S)(OC)(O)	109.6350	0.000	1	109.6350	0.000	1	109.6350	0.000	1	109.6350	0.000	1	109.4046	14.883	5	109.4046	14.883	5
466	909	930	0:SP3_SP2_SP3	C[6]	S	C	4:3:3:2:	4:4:	4:2:1:	C[6]-4:C[6]-3:C-3:S-2:	C[6]-4:P-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP)	S(C[6]C[6]2C)(PO3)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP){1|C<3>,1|C<4>,3|H<1>}	S(C[6]C[6]2C)(PO3)	C(C[6]C[6]2S)(OC)(O)	112.3750	0.000	1	113.0190	0.829	2	113.0190	0.829	2	113.0190	0.829	2	109.4046	14.883	5	109.4046	14.883	5
466	909	930	0:SP3_SP2_SP3	C[6]	S	C	4:3:3:2:	4:4:	4:2:1:	C[6]-4:C[6]-3:C-3:S-2:	C[6]-4:P-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP)	S(C[6]C[6]2C)(PO3)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP){2|C<4>,3|H<1>}	S(C[6]C[6]2C)(PO3)	C(C[6]C[6]2S)(OC)(O)	113.6630	0.000	1	113.0190	0.829	2	113.0190	0.829	2	113.0190	0.829	2	109.4046	14.883	5	109.4046	14.883	5
466	909	951	0:SP3_SP-NON_SP2	C[6,6]	S	H	4:2:2:1:	4:3:	4:	C[3x6]-4:O[6,6]-2:S-2:H-1:	C[6,6]-4:C[6a]-3:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(SC[6a])(H)	S(C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]2)	H(C[6,6]C[3x6]O[6,6]S)	C[6,6](C[3x6]C[6,6]O[6,6]H)(O[6,6]C[3x6])(SC[6a])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]2)	H(C[6,6]C[3x6]O[6,6]S)	108.6040	0.000	1	108.6040	0.000	1	108.6040	0.000	1	108.6040	0.000	1	106.6187	10.568	3	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6,6]	S	H	4:4:2:1:	4:3:	4:	C[3x6]-4:C[6,6]-4:S-2:H-1:	C[6,6]-4:C[6a]-3:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(SC[6a])(H)	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)	H(C[6,6]C[3x6]C[6,6]S)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(SC[6a])(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)	H(C[6,6]C[3x6]C[6,6]S)	108.3850	0.000	1	108.3850	0.000	1	108.3850	0.000	1	105.6260	15.224	2	106.6187	10.568	3	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6,6]	S	H	4:4:2:1:	4:3:	4:	C[6,6]-4:C[6,6]-4:S-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:	C[6,6](C[6,6]C[6]2H)2(SC[6])(H)	S(C[6,6]C[6,6]2H)(C[6]C[6]2)	H(C[6,6]C[6,6]2S)	C[6,6](C[6,6]C[6]2H)2(SC[6])(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	S(C[6,6]C[6,6]2H)(C[6]C[6]2)	H(C[6,6]C[6,6]2S)	102.8670	0.000	1	102.8670	0.000	1	102.8670	0.000	1	105.6260	15.224	2	106.6187	10.568	3	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	2:4:2:1:	4:3:	4:	O[6]-2:C[6]-4:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(SC[6a])(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(SC[6a])(H){1|H<1>,3|C<3>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	109.2090	0.000	1	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	3:2:2:1:	4:3:	4:	C[6]-3:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[6]H)(O[6]C[6])(SC[6a])(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]H)(O[6]C[6])(SC[6a])(H){2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	108.2985	1.208	2	108.2985	1.460	2	108.2985	1.460	2	108.2985	1.460	2	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	3:3:2:1:	4:3:	4:	C[6,6a]-3:C[6,6a]-3:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])2(SC[6a])(H)	S(C[6]C[6,6a]2H)(C[6a]C[6a]2)	H(C[6]C[6,6a]2S)	C[6](C[6,6a]C[6,6a]C[6a])2(SC[6a])(H){1|H<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	S(C[6]C[6,6a]2H)(C[6a]C[6a]2)	H(C[6]C[6,6a]2S)	107.7800	0.601	2	107.7800	0.361	2	107.7800	0.361	2	107.7800	0.361	2	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	3:4:2:1:	3:4:	4:	C[6]-3:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]O[6]CC)(SC[6a])(H)	S(C[6a]N[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6,6a]O)(C[6]O[6]CC)(SC[6a])(H){2|C<3>}	S(C[6a]N[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	106.6260	0.000	1	106.6260	0.000	1	109.3363	7.224	3	109.3363	7.224	3	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	3:4:2:1:	3:4:	4:	C[6]-3:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(SC[6a])(H){2|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	110.6915	1.852	2	110.6915	3.430	2	109.3363	7.224	3	109.3363	7.224	3	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	3:4:2:1:	4:3:	4:	C[6,6a]-3:C[6]-4:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(SC[6a])(H)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6a]C[6]S)	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(SC[6a])(H){2|C<3>,2|C<4>,2|H<1>}	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6a]C[6]S)	108.4857	0.619	6	108.4857	0.383	6	108.2520	0.472	8	108.2520	0.472	8	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	3:4:2:1:	4:3:	4:	C[6,6a]-3:C[6]-4:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(SC[6a])(H)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6a]C[6]S)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(SC[6a])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6a]C[6]S)	107.5510	0.276	2	107.5510	0.076	2	108.2520	0.472	8	108.2520	0.472	8	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	3:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[5a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H)	S(C[5a]C[5a]N[5a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[5a]C[5a]N[5a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	110.1730	0.000	1	110.1730	0.000	1	109.4217	3.610	3	109.4083	1.300	7	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	3:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[5a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H)	S(C[5a]N[5a]O[5a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[5a]N[5a]O[5a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	107.2610	0.000	1	107.2610	0.000	1	109.4217	3.610	3	109.4083	1.300	7	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	3:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[5a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H)	S(C[5a]N[5a]S[5a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[5a]N[5a]S[5a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	110.8310	0.000	1	110.8310	0.000	1	109.4217	3.610	3	109.4083	1.300	7	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	3:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	109.7460	0.000	1	109.7460	0.000	1	109.3982	0.194	4	109.4083	1.300	7	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	3:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|C<4>,1|O<2>,3|H<1>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	109.4720	0.000	1	109.2823	0.210	3	109.3982	0.194	4	109.4083	1.300	7	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	3:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	109.1875	0.605	2	109.2823	0.210	3	109.3982	0.194	4	109.4083	1.300	7	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[5,6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(SC[6a])(H)	S(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[5,6]O[6]S)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(SC[6a])(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[5,6]O[6]S)	108.1320	0.000	1	107.5425	0.695	2	107.5425	0.695	2	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[5,6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(SC[6a])(H)	S(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[5,6]O[6]S)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[6,6])(SC[6a])(H){1|O<2>,2|H<1>,3|C<4>}	S(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[5,6]O[6]S)	106.9530	0.000	1	107.5425	0.695	2	107.5425	0.695	2	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6,6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(SC[6a])(H)	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]O[6]S)	C[6](C[6,6]C[6,6]O[6]H)(O[6]C[6])(SC[6a])(H){1|O<2>,2|H<1>,3|C<4>}	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]O[6]S)	110.4240	0.000	1	110.4240	0.000	1	108.1455	10.383	2	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6,6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6,6]C[6,6a]N[6,6]H)(O[6]C[6])(SC[6a])(H)	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]O[6]S)	C[6](C[6,6]C[6,6a]N[6,6]H)(O[6]C[6])(SC[6a])(H){1|C<4>,2|H<1>,3|C<3>}	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]O[6]S)	105.8670	0.000	1	105.8670	0.000	1	108.1455	10.383	2	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CCO)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CCO)	H(C[6]C[6]O[6]S)	110.0065	0.052	2	110.0065	0.003	2	110.0125	0.165	6	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CC[5]O)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CC[5]O)	H(C[6]C[6]O[6]S)	110.4620	0.000	1	110.4620	0.000	1	110.0125	0.165	6	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CC[6]S)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CC[6]S)	H(C[6]C[6]O[6]S)	109.6850	0.000	1	109.6850	0.000	1	110.0125	0.165	6	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CC[6a]N)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CC[6a]N)	H(C[6]C[6]O[6]S)	110.4610	0.000	1	110.4610	0.000	1	110.0125	0.165	6	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CNS)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CNS)	H(C[6]C[6]O[6]S)	109.4540	0.000	1	109.4540	0.000	1	110.0125	0.165	6	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(H){1|N<3>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	107.6440	0.000	1	107.6440	0.000	1	108.5537	1.743	15	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[5,6]HO)(O[6]C[6])(SC[6a])(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	C[6](C[6]C[5,6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	109.2443	0.756	3	109.2443	0.572	3	108.5537	1.743	15	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[6,6]HO)(O[6]C[6])(SC[6a])(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6,6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	106.8090	0.000	1	106.8090	0.000	1	108.5537	1.743	15	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HN)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	107.7010	0.000	1	107.7010	0.000	1	108.5537	1.743	15	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H){1|N<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	107.0720	0.000	1	108.6560	5.018	2	108.5537	1.743	15	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6,6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	110.2400	0.000	1	108.6560	5.018	2	108.5537	1.743	15	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]S)	108.6302	1.521	6	108.6302	2.312	6	108.5537	1.743	15	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H)	S(C[6]C[6]O[6]H)(C[6a]N[6a]2)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[6a])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]N[6a]2)	H(C[6]C[6]O[6]S)	109.3250	0.000	1	109.3250	0.000	1	108.5537	1.743	15	108.7902	2.086	25	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:3:2:1:	3:4:	4:	C[6]-4:C[6]-3:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]O)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]CO)(C[6]C[6]O)(SC[6a])(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	108.7940	0.000	1	108.7940	0.000	1	107.3913	1.995	9	107.3913	1.995	9	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:3:2:1:	3:4:	4:	C[6]-4:C[6]-3:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]N)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]C[6]N)(SC[6a])(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	107.3823	1.671	3	107.3823	2.794	3	107.3913	1.995	9	107.3913	1.995	9	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:3:2:1:	3:4:	4:	C[6]-4:C[6]-3:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]C[6]H)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]HO)(C[6]C[6]H)(SC[6a])(H){1|C<4>,1|O<2>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	108.6160	0.088	2	108.6160	0.008	2	107.3913	1.995	9	107.3913	1.995	9	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:3:2:1:	3:4:	4:	C[6]-4:C[6]-3:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(SC[6a])(H){1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	106.1163	0.510	3	106.1163	0.260	3	107.3913	1.995	9	107.3913	1.995	9	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:3:2:1:	4:3:	4:	C[6]-4:C[6]-3:S-2:H-1:	C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC)(H)	S(C[6]C[6]2H)(CC[6]N)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]C[6]H)(SC)(H){1|C<4>,3|H<1>}	S(C[6]C[6]2H)(CC[6]N)	H(C[6]C[6]2S)	106.4030	0.000	1	106.4030	0.000	1	106.4030	0.000	1	105.9530	0.405	2	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:3:2:1:	4:3:	4:	C[6]-4:N[6]-3:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]C)(N[6]C[6]C)(SC[6a])(H)	S(C[6]C[6]N[6]H)(C[6a]C[6a]2)	H(C[6]C[6]N[6]S)	C[6](C[6]C[6,6a]C[6a]C)(N[6]C[6]C)(SC[6a])(H){1|O<1>,4|C<3>}	S(C[6]C[6]N[6]H)(C[6a]C[6a]2)	H(C[6]C[6]N[6]S)	105.5030	0.000	1	105.5030	0.000	1	105.5030	0.000	1	105.9530	0.405	2	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[5a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(SC[5a])(H)	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)2(SC[5a])(H){1|C<4>,4|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)	H(C[6]C[6]2S)	108.4750	0.000	1	108.4750	0.000	1	108.5655	0.016	2	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[5a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(SC[5a])(H)	S(C[5a]C[5a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)2(SC[5a])(H){1|C<4>,4|H<1>}	S(C[5a]C[5a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	108.6560	0.000	1	108.6560	0.000	1	108.5655	0.016	2	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SC[6a])(H){2|C<4>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	105.1940	0.000	1	105.1940	0.000	1	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(SC[6a])(H){1|C<4>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	107.7593	0.504	6	107.7593	0.254	6	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6,6a]C[6a]H)(C[6]N[6]HH)(SC[6a])(H){5|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	109.0150	0.386	2	109.0150	0.149	2	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HO)(SC[6a])(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	107.0118	2.159	4	107.0118	4.660	4	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC[6a])(H){1|C<3>,1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	107.1010	0.000	1	107.1010	0.000	1	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(SC[6a])(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	108.2930	2.602	2	108.2930	6.771	2	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC[6a])(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	108.4660	0.000	1	108.4660	0.000	1	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC[6a])(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	107.9465	1.059	4	107.9465	1.121	4	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CC)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(SC[6a])(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	107.7670	0.000	1	107.7670	0.000	1	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(SC[6a])(H){1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	108.5920	0.000	1	108.5920	0.000	1	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6a]2O[6])(C[6]C[6,6a]HO)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6a]2O[6])(C[6]C[6,6a]HO)(SC[6a])(H){6|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	105.7670	0.144	2	105.7670	0.021	2	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CC)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CC)(SC[6a])(H){1|C<4>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	105.8405	0.525	2	105.8405	0.276	2	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SC[6a])(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SC[6a])(H){1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2S)	109.0370	0.000	1	109.0370	0.000	1	107.5135	2.051	28	107.5836	1.981	30	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	4:3:	4:	C[5,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O[5])(C[6]C[6]HH)(SC[6a])(H)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[5,6]C[6]S)	C[6](C[5,6]C[5,6]C[5]O[5])(C[6]C[6]HH)(SC[6a])(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[5,6]C[6]S)	108.9980	0.000	1	108.9980	0.000	1	108.4570	0.585	2	108.5181	0.391	14	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	4:3:	4:	C[5,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(SC[6a])(H)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[5,6]C[6]S)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(SC[6a])(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[5,6]C[6]S)	107.9160	0.000	1	107.9160	0.000	1	108.4570	0.585	2	108.5181	0.391	14	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	4:3:	4:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-3:	C[6]-4:	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(SC)(H)	S(C[6]C[6,6]C[6]H)(CCO)	H(C[6]C[6,6]C[6]S)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(SC)(H){1|C<3>,2|H<1>,4|C<4>}	S(C[6]C[6,6]C[6]H)(CCO)	H(C[6]C[6,6]C[6]S)	108.2346	0.403	5	108.2346	0.163	5	108.2346	0.163	5	108.5181	0.391	14	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	4:3:	4:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(SC[6a])(H)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]C[6]S)	C[6](C[6,6]C[6,6]2C)(C[6]C[6]HH)(SC[6a])(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]C[6]S)	109.3680	0.000	1	109.3680	0.000	1	108.5747	0.461	4	108.5181	0.391	14	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	4:3:	4:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(SC[6a])(H)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]C[6]S)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(SC[6a])(H){3|C<4>,5|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]C[6]S)	108.6530	0.000	1	108.6530	0.000	1	108.5747	0.461	4	108.5181	0.391	14	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	4:3:	4:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6,6]C[6]2O[6])(C[6]N[6]CH)(SC[6a])(H)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]C[6]S)	C[6](C[6,6]C[6]2O[6])(C[6]N[6]CH)(SC[6a])(H){1|C<3>,2|C<4>,5|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]C[6]S)	108.1390	0.607	2	108.1390	0.368	2	108.5747	0.461	4	108.5181	0.391	14	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	4:3:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H)	S(C[6]C[6]2H)(CNS)	H(C[6]C[6]2S)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	S(C[6]C[6]2H)(CNS)	H(C[6]C[6]2S)	109.8730	0.000	1	109.8730	0.000	1	108.9557	0.735	3	108.5181	0.391	14	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	4:3:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC)(H)	S(C[6]C[6]2H)(CC[6a]O)	H(C[6]C[6]2S)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(SC)(H){1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CC[6a]O)	H(C[6]C[6]2S)	108.1750	0.000	1	108.1750	0.000	1	108.9557	0.735	3	108.5181	0.391	14	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP2	C[6]	S	H	4:4:2:1:	4:3:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(SC)(H)	S(C[6]C[6]2H)(CCH)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)2(SC)(H){1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CCH)	H(C[6]C[6]2S)	108.8190	0.000	1	108.8190	0.000	1	108.9557	0.735	3	108.5181	0.391	14	108.2155	2.052	103	108.1703	2.266	106
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	3:2:2:1:	4:1:	4:	C[6]-3:O[6]-2:S-2:H-1:	C[6]-4:H-1:	C[6]-4:	C[6](C[6]C[6]O)(O[6]C[6])(SH)(H)	S(C[6]C[6]O[6]H)(H)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]O)(O[6]C[6])(SH)(H){1|C<1>,1|C<4>,1|O<2>,2|H<1>}	S(C[6]C[6]O[6]H)(H)	H(C[6]C[6]O[6]S)	107.6170	0.000	1	107.6170	0.000	1	107.6170	0.000	1	107.6170	0.000	1	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	3:3:2:1:	4:4:	4:	C[6,6a]-3:C[6,6a]-3:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6,6a]C[6,6a,6a]N[6a])(C[6,6a]C[6,6a]C[6a])(SC)(H)	S(C[6]C[6,6a]2H)(CCHH)	H(C[6]C[6,6a]2S)	C[6](C[6,6a]C[6,6a,6a]N[6a])(C[6,6a]C[6,6a]C[6a])(SC)(H){2|O<2>,4|C<3>}	S(C[6]C[6,6a]2H)(CCHH)	H(C[6]C[6,6a]2S)	106.8920	0.000	1	106.8920	0.000	1	106.6097	4.876	3	107.5343	2.173	8	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	3:3:2:1:	4:4:	4:	C[6,6a]-3:C[6,6a]-3:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])2(SC)(H)	S(C[6]C[6,6a]2H)(CCHH)	H(C[6]C[6,6a]2S)	C[6](C[6,6a]C[6,6a]C[6a])2(SC)(H){1|C<4>,2|H<1>,4|C<3>}	S(C[6]C[6,6a]2H)(CCHH)	H(C[6]C[6,6a]2S)	106.4685	3.103	2	106.4685	9.632	2	106.6097	4.876	3	107.5343	2.173	8	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	3:3:2:1:	4:4:	4:	C[6,6a]-3:C[6]-3:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]N)(SC)(H)	S(C[6]C[6,6a]C[6]H)(CH3)	H(C[6]C[6,6a]C[6]S)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]N)(SC)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	S(C[6]C[6,6a]C[6]H)(CH3)	H(C[6]C[6,6a]C[6]S)	107.6180	0.226	2	107.6180	0.051	2	108.1480	0.430	4	107.5343	2.173	8	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	3:3:2:1:	4:4:	4:	C[6,6a]-3:C[6]-3:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(SC)(H)	S(C[6]C[6,6a]C[6]H)(CCHH)	H(C[6]C[6,6a]C[6]S)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(SC)(H){1|O<2>,2|C<3>,2|C<4>}	S(C[6]C[6,6a]C[6]H)(CCHH)	H(C[6]C[6,6a]C[6]S)	108.6780	0.339	2	108.6780	0.115	2	108.1480	0.430	4	107.5343	2.173	8	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	3:3:2:1:	4:4:	4:	C[6]-3:N[6]-3:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]N[5,6]O)(N[6]C[6]C)(SC)(H)	S(C[6]C[6]N[6]H)(CH3)	H(C[6]C[6]N[6]S)	C[6](C[6]N[5,6]O)(N[6]C[6]C)(SC)(H){1|O<1>,2|C<4>}	S(C[6]C[6]N[6]H)(CH3)	H(C[6]C[6]N[6]S)	107.8530	0.000	1	107.8530	0.000	1	107.8530	0.000	1	107.5343	2.173	8	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	3:4:2:1:	4:4:	4:	C[6,6a]-3:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(SC)(H)	S(C[6]C[6,6a]C[6]H)(CCHH)	H(C[6]C[6,6a]C[6]S)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(SC)(H){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	S(C[6]C[6,6a]C[6]H)(CCHH)	H(C[6]C[6,6a]C[6]S)	106.3395	0.145	2	106.3395	0.021	2	106.3395	0.021	2	107.4710	2.185	4	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	3:4:2:1:	4:4:	4:	N[6]-3:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](N[6]C[5]C[6])(C[6]C[6]HH)(SC)(H)	S(C[6]C[6]N[6]H)(CC[5]HH)	H(C[6]C[6]N[6]S)	C[6](N[6]C[5]C[6])(C[6]C[6]HH)(SC)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>}	S(C[6]C[6]N[6]H)(CC[5]HH)	H(C[6]C[6]N[6]S)	108.6025	1.189	2	108.6025	1.413	2	108.6025	1.413	2	107.4710	2.185	4	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:2:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:S-2:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H)	S(C[6]C[6]O[6]H)(SS)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(SS)	H(C[6]C[6]O[6]S)	110.1700	0.000	1	110.1700	0.000	1	110.1700	0.000	1	110.1700	0.000	1	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[5,6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(SC)(H)	S(C[6]C[5,6]O[6]H)(CCHH)	H(C[6]C[5,6]O[6]S)	C[6](C[5,6]C[5,6]N[5]H)(O[6]C[6])(SC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	S(C[6]C[5,6]O[6]H)(CCHH)	H(C[6]C[5,6]O[6]S)	110.1670	0.000	1	110.1670	0.000	1	110.1670	0.000	1	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[5]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5])(H)	S(C[5]C[5,6a]C[6a]C[5])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC[5])(H){1|O<2>,2|C<4>,2|H<1>}	S(C[5]C[5,6a]C[6a]C[5])(C[6]C[6]O[6]H)	H(C[6]C[6]O[6]S)	109.5100	0.000	1	109.5100	0.000	1	109.5100	0.000	1	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CCHS)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HH)(O[6]C[6])(SC)(H){1|C<4>,4|H<1>}	S(C[6]C[6]O[6]H)(CCHS)	H(C[6]C[6]O[6]S)	107.9377	1.259	3	107.9377	1.585	3	108.5539	1.225	18	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CHHS)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HH)(O[6]C[6])(SC)(H){1|C<4>,4|H<1>}	S(C[6]C[6]O[6]H)(CHHS)	H(C[6]C[6]O[6]S)	107.7800	0.000	1	107.7800	0.000	1	108.5539	1.225	18	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HN)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CC[5]HH)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HN)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CC[5]HH)	H(C[6]C[6]O[6]S)	107.1140	0.000	1	107.1140	0.000	1	108.5539	1.225	18	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CCHH)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CCHH)	H(C[6]C[6]O[6]S)	108.2292	0.622	6	108.2292	0.386	6	108.5539	1.225	18	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CC[6a]CH)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CC[6a]CH)	H(C[6]C[6]O[6]S)	109.7900	0.000	1	109.7900	0.000	1	108.5539	1.225	18	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CC[6a]HH)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CC[6a]HH)	H(C[6]C[6]O[6]S)	110.5070	0.000	1	110.5070	0.000	1	108.5539	1.225	18	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CH3)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	S(C[6]C[6]O[6]H)(CH3)	H(C[6]C[6]O[6]S)	108.3025	1.273	2	108.9337	2.006	3	108.5539	1.225	18	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CH3)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SC)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CH3)	H(C[6]C[6]O[6]S)	110.1960	0.000	1	108.9337	2.006	3	108.5539	1.225	18	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]N[5]H)(O[6]C[6,6])(SC)(H)	S(C[6]C[6]O[6]H)(CCHH)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]N[5]H)(O[6]C[6,6])(SC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CCHH)	H(C[6]C[6]O[6]S)	109.1900	0.000	1	109.1900	0.000	1	108.5539	1.225	18	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]N[5]H)(O[6]C[6])(SC)(H)	S(C[6]C[6]O[6]H)(CCHH)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]N[5]H)(O[6]C[6])(SC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(CCHH)	H(C[6]C[6]O[6]S)	109.6010	0.000	1	109.6010	0.000	1	108.5539	1.225	18	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:S-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H)	S(C[6]C[6]O[6]H)(SCOO)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(SCOO)	H(C[6]C[6]O[6]S)	110.5640	0.000	1	110.5640	0.000	1	110.2527	0.073	3	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:S-2:H-1:	C[6]-4:S-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H)	S(C[6]C[6]O[6]H)(SC[6a]OO)	H(C[6]C[6]O[6]S)	C[6](C[6]C[6]HO)(O[6]C[6])(SS)(H){1|O<2>,2|C<4>,2|H<1>}	S(C[6]C[6]O[6]H)(SC[6a]OO)	H(C[6]C[6]O[6]S)	110.0970	0.000	2	110.0970	0.000	2	110.2527	0.073	3	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:2:2:1:	4:4:	4:	C[6]-4:S[6]-2:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6a]C[6]C)(S[6]C[6])(SC)(H)	S(C[6]C[6]S[6]H)(CH3)	H(C[6]C[6]S[6]S)	C[6](C[6]C[6a]C[6]C)(S[6]C[6])(SC)(H){1|O<1>,1|O<2>,3|C<3>}	S(C[6]C[6]S[6]H)(CH3)	H(C[6]C[6]S[6]S)	106.8830	0.000	1	106.8830	0.000	1	106.8830	0.000	1	108.8037	1.498	24	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:3:2:1:	4:4:	4:	C[6,6]-4:C[6,6a]-3:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6,6]C[6,6]N[6,6]H)(C[6,6a]C[6,6a]C[6a])(SC)(H)	S(C[6]C[6,6a]C[6,6]H)(CC[6]HH)	H(C[6]C[6,6a]C[6,6]S)	C[6](C[6,6]C[6,6]N[6,6]H)(C[6,6a]C[6,6a]C[6a])(SC)(H){1|H<1>,1|N<3>,1|O<2>,2|C<4>,3|C<3>}	S(C[6]C[6,6a]C[6,6]H)(CC[6]HH)	H(C[6]C[6,6a]C[6,6]S)	106.0930	0.000	1	106.0930	0.000	1	106.0930	0.000	1	107.3995	3.414	2	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:3:2:1:	4:4:	4:	C[6]-4:C[6]-3:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]N)(SC)(H)	S(C[6]C[6]2H)(CH3)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]C[6]N)(SC)(H){1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CH3)	H(C[6]C[6]2S)	108.7060	0.000	1	108.7060	0.000	1	108.7060	0.000	1	107.3995	3.414	2	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:2:	4:	C[6,6]-4:C[6]-4:S-2:H-1:	C[6]-4:S-2:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(SS)(H)	S(C[6]C[6,6]C[6]H)(SC[6])	H(C[6]C[6,6]C[6]S)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CH)(SS)(H){1|C<3>,2|C<4>,5|H<1>}	S(C[6]C[6,6]C[6]H)(SC[6])	H(C[6]C[6,6]C[6]S)	107.7415	0.059	2	107.7415	0.003	2	107.7415	0.003	2	107.2152	0.240	5	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:2:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-2:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC)(H)	S(C[6]C[6]2H)(CN)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(SC)(H){1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CN)	H(C[6]C[6]2S)	106.8560	0.000	1	106.8560	0.000	1	106.8560	0.000	1	107.2152	0.240	5	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:2:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:S-2:	C[6]-4:	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(SS)(H)	S(C[6]C[6]2H)(SC[5,6])	H(C[6]C[6]2S)	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(SS)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	S(C[6]C[6]2H)(SC[5,6])	H(C[6]C[6]2S)	106.8685	0.186	2	106.8685	0.035	2	106.8685	0.035	2	107.2152	0.240	5	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[5,6]-4:C[6,6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[5,6]O[5,6]C[5]S)(C[6,6]C[6,6]C[6]H)(SC)(H)	S(C[6]C[5,6]C[6,6]H)(CCHH)	H(C[6]C[5,6]C[6,6]S)	C[6](C[5,6]O[5,6]C[5]S)(C[6,6]C[6,6]C[6]H)(SC)(H){1|C<3>,4|C<4>,4|H<1>}	S(C[6]C[5,6]C[6,6]H)(CCHH)	H(C[6]C[5,6]C[6,6]S)	106.2220	0.000	1	106.2220	0.000	1	106.2220	0.000	1	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[5,6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[5,6]C[5,6,6]C[5]O)(C[6]C[6]HH)(SC)(H)	S(C[6]C[5,6]C[6]H)(CCHH)	H(C[6]C[5,6]C[6]S)	C[6](C[5,6]C[5,6,6]C[5]O)(C[6]C[6]HH)(SC)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	S(C[6]C[5,6]C[6]H)(CCHH)	H(C[6]C[5,6]C[6]S)	106.9290	0.000	1	106.9290	0.000	1	106.9290	0.000	1	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[5]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(SC[5])(H)	S(C[5]C[5]O[5]H)(C[6]C[6]2H)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)2(SC[5])(H){1|C<4>,4|H<1>}	S(C[5]C[5]O[5]H)(C[6]C[6]2H)	H(C[6]C[6]2S)	108.5840	0.000	1	108.5840	0.000	1	108.5840	0.000	1	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H)	S(C[6]C[6]2H)(CC[6a]HH)	H(C[6]C[6]2S)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(SC)(H){1|C<3>,1|H<1>,3|C<4>}	S(C[6]C[6]2H)(CC[6a]HH)	H(C[6]C[6]2S)	107.3180	1.069	2	107.3180	1.143	2	108.4982	2.182	11	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]O[6]CH)(SC)(H)	S(C[6]C[6]2H)(CC[6a]HH)	H(C[6]C[6]2S)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CH)(SC)(H){2|C<3>}	S(C[6]C[6]2H)(CC[6a]HH)	H(C[6]C[6]2S)	108.9250	0.000	1	108.9250	0.000	1	108.4982	2.182	11	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC)(H)	S(C[6]C[6]2H)(CC[6a]HH)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SC)(H){1|C<4>,1|O<1>,2|H<1>}	S(C[6]C[6]2H)(CC[6a]HH)	H(C[6]C[6]2S)	105.0970	0.000	1	105.0970	0.000	1	108.4982	2.182	11	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HH)2(SC)(H)	S(C[6]C[6]2H)(CCCH)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)2(SC)(H){1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CCCH)	H(C[6]C[6]2S)	108.7640	0.000	1	108.7640	0.000	1	108.4982	2.182	11	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HH)2(SC)(H)	S(C[6]C[6]2H)(CCHH)	H(C[6]C[6]2S)	C[6](C[6]C[6]HH)2(SC)(H){1|C<4>,4|H<1>}	S(C[6]C[6]2H)(CCHH)	H(C[6]C[6]2S)	108.6325	0.467	2	108.6325	0.218	2	108.4982	2.182	11	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H)	S(C[6]C[6]2H)(CF3)	H(C[6]C[6]2S)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H){1|H<1>,4|C<3>}	S(C[6]C[6]2H)(CF3)	H(C[6]C[6]2S)	109.8410	0.000	1	109.7805	0.007	2	108.4982	2.182	11	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H)	S(C[6]C[6]2H)(CF3)	H(C[6]C[6]2S)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(SC)(H){4|C<3>}	S(C[6]C[6]2H)(CF3)	H(C[6]C[6]2S)	109.7200	0.000	1	109.7805	0.007	2	108.4982	2.182	11	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]HH)(SC)(H)	S(C[6]C[6]2H)(CC[6a]HH)	H(C[6]C[6]2S)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]HH)(SC)(H){1|H<1>,1|S<4>,3|C<3>}	S(C[6]C[6]2H)(CC[6a]HH)	H(C[6]C[6]2S)	109.6160	0.130	2	109.6160	0.017	2	108.4982	2.182	11	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	951	0:SP3_SP-NON_SP3	C[6]	S	H	4:4:2:1:	4:4:	4:	C[6]-4:C[6]-4:S-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)2(SC[6])(H)	S(C[6]C[6]2H)2	H(C[6]C[6]2S)	C[6](C[6]C[6]HO)2(SC[6])(H){1|C<4>,2|H<1>,2|O<2>}	S(C[6]C[6]2H)2	H(C[6]C[6]2S)	109.0645	0.158	2	109.0645	0.025	2	109.0645	0.025	2	108.3340	1.980	16	108.2533	1.920	61	108.2533	1.920	61
466	909	983	0:SP3_SP1_SP2	C[6]	S	C	3:3:2:2:	4:2:	4:1:	C[5a,6]-3:N[6]-3:C-2:S-2:	C[6]-4:S-2:	C[6]-4:N-1:	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[5a]C[6])(CN)(SS)	S(C[6]C[5a,6]N[6]C)(SS)	C(C[6]C[5a,6]N[6]S)(N)	C[6](C[5a,6]C[5a,6]C[5a])(N[6]C[5a]C[6])(CN)(SS){1|C<2>,1|C<3>,1|C<4>,2|N<2>,2|N<3>}	S(C[6]C[5a,6]N[6]C)(SS)	C(C[6]C[5a,6]N[6]S)(N)	110.3250	0.000	1	110.3250	0.000	1	110.3250	0.000	1	110.3250	0.000	1	110.3250	0.000	1	110.3250	0.000	1
466	914	914	6:SP3_SP2_SP2	C[6]	N[6]	N[6]	2:2:1:1:	3:4:	4:4:	N[6]-2:N[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	S[6]-4:C[6]-4:	C[6](N[6]C[6,6a])(N[6]S[6])(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)	C[6](N[6]C[6,6a])(N[6]S[6])(H)2{2|C<3>,2|O<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH){1|H<1>,1|S<4>,2|C<3>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH){2|C<3>}	111.9900	0.000	1	111.9900	0.000	1	111.9900	0.000	1	111.9900	0.000	1	111.9444	32.293	8	111.9444	32.293	8
466	914	914	6:SP3_SP2_SP2	C[6]	N[6]	N[6]	2:2:1:1:	4:3:	4:3:	N[6]-2:N[6]-2:F-1:F-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:	C[6](N[6]C[6])2(F)2	N[6](C[6]N[6]FF)(C[6]N[6]F)	N[6](C[6]N[6]FF)(C[6]N[6]F)	C[6](N[6]C[6])2(F)2{1|N<2>,2|F<1>}	N[6](C[6]N[6]FF)(C[6]N[6]F){1|C<3>}	N[6](C[6]N[6]FF)(C[6]N[6]F){1|C<3>}	120.3810	0.000	1	120.3810	0.000	1	120.3810	0.000	1	120.3810	0.000	1	111.9444	32.293	8	111.9444	32.293	8
466	914	914	6:SP3_SP2_SP2	C[6]	N[6]	N[6]	2:2:4:1:	4:3:	4:3:	N[6]-2:N[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:	C[6](N[6]C[6])2(CSi2H)(H)	N[6](C[6]N[6]CH)(C[6]N[6]H)	N[6](C[6]N[6]CH)(C[6]N[6]H)	C[6](N[6]C[6])2(CSi2H)(H){1|N<2>,2|H<1>}	N[6](C[6]N[6]CH)(C[6]N[6]H){1|C<3>}	N[6](C[6]N[6]CH)(C[6]N[6]H){1|C<3>}	113.7810	0.000	1	113.5225	0.134	2	113.5225	0.134	2	113.5225	0.134	2	111.9444	32.293	8	111.9444	32.293	8
466	914	914	6:SP3_SP2_SP2	C[6]	N[6]	N[6]	2:2:4:1:	4:3:	4:3:	N[6]-2:N[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:	C[6](N[6]C[6])2(CSi2H)(H)	N[6](C[6]N[6]CH)(C[6]N[6]H)	N[6](C[6]N[6]CH)(C[6]N[6]H)	C[6](N[6]C[6])2(CSi2H)(H){1|N<3>,2|H<1>}	N[6](C[6]N[6]CH)(C[6]N[6]H){1|C<3>,1|H<1>}	N[6](C[6]N[6]CH)(C[6]N[6]H){1|C<3>,1|H<1>}	113.2640	0.000	1	113.5225	0.134	2	113.5225	0.134	2	113.5225	0.134	2	111.9444	32.293	8	111.9444	32.293	8
466	914	914	6:SP3_SP2_SP2	C[6]	N[6]	N[6]	2:2:4:4:	3:4:	3:4:	N[6]-2:N[6]-2:C-4:C-4:	C[6,6a]-3:C[6]-4:	C[6]-3:C[6]-4:	C[6](N[6]C[6,6a])(N[6]C[6])(CCHH)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CC)	N[6](C[6]C[6,6a]O)(C[6]N[6]CC)	C[6](N[6]C[6,6a])(N[6]C[6])(CCHH)2{1|O<1>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CC){1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]O)(C[6]N[6]CC){2|C<3>}	105.9270	0.000	3	105.9270	0.000	3	105.9270	0.000	3	105.9270	0.000	3	111.9444	32.293	8	111.9444	32.293	8
466	914	914	6:SP3_SP2_SP2	C[6]	N[6]	N[6]	2:2:4:4:	4:3:	4:3:	N[6]-2:N[6]-2:C-4:C-4:	C[6]-4:C[6]-3:	C[6]-4:C[6]-3:	C[6](N[6]C[6])2(CF3)2	N[6](C[6]N[6]CC)(C[6]N[6]C)	N[6](C[6]N[6]CC)(C[6]N[6]F)	C[6](N[6]C[6])2(CF3)2{1|C<4>,1|F<1>,1|N<2>}	N[6](C[6]N[6]CC)(C[6]N[6]C){1|C<3>}	N[6](C[6]N[6]CC)(C[6]N[6]F){1|C<3>}	118.3580	0.000	1	118.3580	0.000	1	118.3580	0.000	1	118.3580	0.000	1	111.9444	32.293	8	111.9444	32.293	8
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	2:2:3:1:	3:4:	4:3:2:	O[6]-2:N[6]-2:C-3:H-1:	C[6]-3:C[6]-4:	C[6]-4:C-3:O-2:	C[6](O[6]C[6,6a])(N[6]C[6])(CCO)(H)	N[6](C[6]C[6,6a]C[6a])(C[6]O[6]CH)	C(C[6]N[6]O[6]H)(CC[6a]H)(OC)	C[6](O[6]C[6,6a])(N[6]C[6])(CCO)(H){3|C<3>}	N[6](C[6]C[6,6a]C[6a])(C[6]O[6]CH){4|C<3>}	C(C[6]N[6]O[6]H)(CC[6a]H)(OC)	110.1590	0.000	1	110.1590	0.000	1	110.1590	0.000	1	110.1590	0.000	1	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	3:2:3:2:	4:4:	4:2:1:	C[6]-3:N[6]-2:C-3:O-2:	S[6]-4:C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(N[6]S[6])(COO)(OH)	N[6](S[6]C[6,6a]OO)(C[6]C[6]CO)	C(C[6]C[6]N[6]O)(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6])(COO)(OH){2|C<3>,2|O<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]CO){1|O<1>,2|C<3>}	C(C[6]C[6]N[6]O)(OC)(O)	108.4120	0.000	1	108.4120	0.000	1	108.4120	0.000	1	108.4120	0.000	1	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	3:2:4:3:	3:4:	4:2:1:	N[6]-3:N[6]-2:C-4:C-3:	C[6]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](N[6]C[3,6]C[6a])(N[6]C[6])(CF3)(COO)	N[6](C[6]C[3,6]C[6a])(C[6]N[6]CC)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[3,6]C[6a])(N[6]C[6])(CF3)(COO){1|H<1>,2|C<4>,3|C<3>}	N[6](C[6]C[3,6]C[6a])(C[6]N[6]CC){1|H<1>,2|C<4>,3|C<3>}	C(C[6]N[6]2C)(OC)(O)	103.9985	2.474	2	103.9985	6.122	2	105.2853	8.029	3	105.2853	8.029	3	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	3:2:4:3:	3:4:	4:2:1:	N[6]-3:N[6]-2:C-4:C-3:	C[6]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO)	N[6](C[6]C[6a]C[6])(C[6]N[6]CC)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO){1|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6])(C[6]N[6]CC){1|C<4>,4|C<3>}	C(C[6]N[6]2C)(OC)(O)	107.8590	0.000	1	107.8590	0.000	1	105.2853	8.029	3	105.2853	8.029	3	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	3:2:4:3:	4:3:	4:2:1:	N[6]-3:N[6]-2:C-4:C-3:	C[6]-4:C[6]-3:	C[6]-4:O-2:O-1:	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO)	N[6](C[6]N[6]CC)(C[6]C[6]H)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO){2|H<1>,3|C<3>}	N[6](C[6]N[6]CC)(C[6]C[6]H){3|C<3>}	C(C[6]N[6]2C)(OC)(O)	103.4830	0.000	1	103.4830	0.000	1	103.4830	0.000	1	103.4830	0.000	1	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	3:3:2:3:	4:3:	4:3:1:	C[6a]-3:N[6]-3:N[6]-2:C-3:	C[6]-4:C[6]-3:	C[6]-4:C-3:H-1:	C[6](C[6a]C[6a]2)(N[6]C[6]H)(N[6]C[6])(CCH)	N[6](C[6]C[6a]N[6]C)(C[6]C[6a]C[6])	C(C[6]C[6a]N[6]2)(CCC)(H)	C[6](C[6a]C[6a]2)(N[6]C[6]H)(N[6]C[6])(CCH){2|H<1>,3|C<3>,3|C<4>}	N[6](C[6]C[6a]N[6]C)(C[6]C[6a]C[6]){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6a]N[6]2)(CCC)(H)	107.7920	0.000	1	107.7920	0.000	1	107.7920	0.000	1	107.7920	0.000	1	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	3:3:2:3:	4:4:	4:2:1:	C[6,6a]-3:C[6a]-3:N[6]-2:C-3:	C[6]-4:S[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6])(COO)	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6])(COO){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	N[6](C[6]C[6,6a]C[6a]C)(S[6]O[6]OO){4|C<3>}	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	101.9070	0.000	1	101.9070	0.000	1	101.9070	0.000	1	101.9070	0.000	1	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	4:2:3:1:	3:4:	4:2:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H)	N[6](C[6]N[5a,6]O)(C[6]C[6]CH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H){1|C<3>,1|N<3>,1|O<1>}	N[6](C[6]N[5a,6]O)(C[6]C[6]CH){2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	110.6790	0.000	1	110.6790	0.000	1	108.5643	3.231	4	108.5643	3.231	4	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	4:2:3:1:	3:4:	4:2:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	N[6](C[6]C[6,6a]C[6])(C[6]C[6]CH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|C<4>,2|C<3>}	N[6](C[6]C[6,6a]C[6])(C[6]C[6]CH){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	107.1110	0.608	2	107.1110	0.370	2	108.5643	3.231	4	108.5643	3.231	4	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	4:2:3:1:	3:4:	4:2:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-3:C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	N[6](C[6]C[6,6a]N)(C[6]C[6]CH)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|N<3>,2|C<3>}	N[6](C[6]C[6,6a]N)(C[6]C[6]CH){2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	109.3560	0.000	1	109.3560	0.000	1	108.5643	3.231	4	108.5643	3.231	4	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	4:2:3:1:	4:3:	4:2:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-3:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H)	N[6](C[6]C[6]CH)(C[6]O[6]C)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H){1|H<1>,1|O<2>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]O[6]C){1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	108.9620	0.000	1	108.9620	0.000	1	108.9620	0.000	1	108.9620	0.000	1	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	4:2:3:1:	4:3:	4:3:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-3:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]HH)(N[6]C[6])(CCH)(H)	N[6](C[6]C[6]CH)(C[6]O[6]C)	C(C[6]C[6]N[6]H)(CHH)(H)	C[6](C[6]C[6]HH)(N[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]O[6]C){1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(CHH)(H)	110.2040	0.000	1	110.2040	0.000	1	110.2040	0.000	1	110.2040	0.000	1	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	4:2:3:1:	4:4:	4:2:1:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H){1|C<4>,1|O<2>,3|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]N[6]H)(OH)(O)	110.3270	0.000	1	110.3270	0.000	1	110.3270	0.000	1	110.3270	0.000	1	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	4:2:3:1:	4:4:	4:3:1:	C[5,6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-4:	C[6]-4:C-3:H-1:	C[6](C[5,6]C[5,6]O[5]H)(N[6]C[6])(CCH)(H)	N[6](C[6]C[5,6]CH)(C[6]C[6]CH)	C(C[6]C[5,6]N[6]H)(CHH)(H)	C[6](C[5,6]C[5,6]O[5]H)(N[6]C[6])(CCH)(H){1|O<2>,2|H<1>,3|C<4>}	N[6](C[6]C[5,6]CH)(C[6]C[6]CH){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[5,6]N[6]H)(CHH)(H)	116.1800	0.000	1	116.1800	0.000	1	116.1800	0.000	1	116.1800	0.000	1	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	4:2:3:3:	4:2:	4:2:1:	C[6]-4:N[6]-2:C-3:C-3:	C[6]-4:N[6]-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2	N[6](C[6]C[6]CC)(N[6]N[6])	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2{1|C<3>,1|H<1>,1|N<3>}	N[6](C[6]C[6]CC)(N[6]N[6]){2|C<4>,2|H<1>}	C(C[6]C[6]N[6]C)(OC)(O)	106.5310	3.553	2	106.5310	12.620	2	106.5310	12.620	2	106.5310	12.620	2	107.9531	11.824	19	107.9531	11.824	19
466	914	930	0:SP3_SP2_SP2	C[6]	N[6]	C	4:2:4:3:	3:4:	4:1:1:	C[6]-4:N[6]-2:C-4:C-3:	C[6,6]-3:C[6]-4:	C[6]-4:O-1:O-1:	C[6](C[6]C[6]HO)(N[6]C[6,6])(CH3)(COO)	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]CC)	C(C[6]C[6]N[6]C)(O)2	C[6](C[6]C[6]HO)(N[6]C[6,6])(CH3)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]CC){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]N[6]C)(O)2	110.5070	0.000	1	110.5070	0.000	1	110.5070	0.000	1	110.5070	0.000	1	107.9531	11.824	19	107.9531	11.824	19
466	914	951	0:SP3_SP-NON_SP2	C[3x6]	N[6,6]	H	3:3:2:1:	3:4:	4:	C[6,6,6a]-3:C[6,6,6a]-3:N[6,6]-2:H-1:	C[5,6,6]-3:C[3x6]-4:	C[3x6]-4:	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(N[6,6]C[5,6,6])(H)	N[6,6](C[5,6,6]C[5,3x6]C[5])(C[3x6]C[6,6,6a]2H)	H(C[3x6]C[6,6,6a]2N[6,6])	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(N[6,6]C[5,6,6])(H){1|C<4>,2|H<1>,5|C<3>}	N[6,6](C[5,6,6]C[5,3x6]C[5])(C[3x6]C[6,6,6a]2H){1|H<1>,1|S<2>,5|C<3>}	H(C[3x6]C[6,6,6a]2N[6,6])	111.9340	0.055	2	111.9340	0.003	2	111.9340	0.003	2	111.9340	0.003	2	109.9947	4.482	7	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[3x6]	N[6,6]	H	4:3:2:1:	4:3:	4:	C[5,6,6]-4:C[6,6,6a]-3:N[6,6]-2:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6]-4:	C[3x6](C[5,6,6]C[5,6a]C[5,5]C[6,6])(C[6,6,6a]N[6,6,6a]N[6a])(N[6,6]C[6,6])(H)	N[6,6](C[3x6]C[6,6,6a]C[5,6,6]H)(C[6,6]C[3x6]O)	H(C[3x6]C[6,6,6a]C[5,6,6]N[6,6])	C[3x6](C[5,6,6]C[5,6a]C[5,5]C[6,6])(C[6,6,6a]N[6,6,6a]N[6a])(N[6,6]C[6,6])(H){1|C<4>,1|O<1>,2|N<3>,3|H<1>,4|C<3>}	N[6,6](C[3x6]C[6,6,6a]C[5,6,6]H)(C[6,6]C[3x6]O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	H(C[3x6]C[6,6,6a]C[5,6,6]N[6,6])	108.4490	0.000	1	108.4490	0.000	1	108.4490	0.000	1	110.0590	5.184	2	109.9947	4.482	7	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[3x6]	N[6,6]	H	4:3:2:1:	4:3:	4:	C[5,6,6]-4:C[6,6]-3:N[6,6]-2:H-1:	C[3x6]-4:C[6,6]-3:	C[3x6]-4:	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]N[5,6,6]O)(N[6,6]C[6,6])(H)	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[5,3x6]O)	H(C[3x6]C[5,6,6]C[6,6]N[6,6])	C[3x6](C[5,6,6]C[5,6,6]C[5]H)(C[6,6]N[5,6,6]O)(N[6,6]C[6,6])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>}	N[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[5,3x6]O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	H(C[3x6]C[5,6,6]C[6,6]N[6,6])	111.6690	0.000	1	111.6690	0.000	1	111.6690	0.000	1	110.0590	5.184	2	109.9947	4.482	7	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[3x6]	N[6,6]	H	4:4:2:1:	4:2:	4:	C[3,6,6]-4:C[6,6]-4:N[6,6]-2:H-1:	C[3x6]-4:N[6,6]-2:	C[3x6]-4:	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[5,6,6]HO)(N[6,6]N[6,6])(H)	N[6,6](C[3x6]C[3,6,6]C[6,6]H)(N[6,6]C[5,3x6])	H(C[3x6]C[3,6,6]C[6,6]N[6,6])	C[3x6](C[3,6,6]C[3,6,6]O[3]H)(C[6,6]C[5,6,6]HO)(N[6,6]N[6,6])(H){1|C<4>,1|N<3>,2|H<1>}	N[6,6](C[3x6]C[3,6,6]C[6,6]H)(N[6,6]C[5,3x6]){2|H<1>,2|O<2>,3|C<4>}	H(C[3x6]C[3,6,6]C[6,6]N[6,6])	111.0450	0.000	1	111.0450	0.000	1	111.0450	0.000	1	108.6590	4.413	3	109.9947	4.482	7	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[3x6]	N[6,6]	H	4:4:2:1:	4:2:	4:	C[4,6,6]-4:C[6,6]-4:N[6,6]-2:H-1:	C[3x6]-4:N[6,6]-2:	C[3x6]-4:	C[3x6](C[4,6,6]C[4,6,6]C[4,4]H)(C[6,6]C[6,6]HH)(N[6,6]N[6,6])(H)	N[6,6](C[3x6]C[4,6,6]C[6,6]H)(N[6,6]C[3x6])	H(C[3x6]C[4,6,6]C[6,6]N[6,6])	C[3x6](C[4,6,6]C[4,6,6]C[4,4]H)(C[6,6]C[6,6]HH)(N[6,6]N[6,6])(H){3|C<4>,4|H<1>}	N[6,6](C[3x6]C[4,6,6]C[6,6]H)(N[6,6]C[3x6]){3|C<4>,4|H<1>}	H(C[3x6]C[4,6,6]C[6,6]N[6,6])	107.4660	0.535	2	107.4660	0.286	2	107.4660	0.286	2	108.6590	4.413	3	109.9947	4.482	7	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	3:4:2:1:	3:4:	4:	N[6,6]-3:C[6]-4:N[6]-2:H-1:	C[6,6]-3:C[6,6]-4:	C[6,6]-4:	C[6,6](N[6,6]C[6,6]C[6a])(C[6]C[6]HH)(N[6]C[6,6])(H)	N[6](C[6,6]C[6,6]N[6,6])(C[6,6]N[6,6]C[6]H)	H(C[6,6]N[6,6]C[6]N[6])	C[6,6](N[6,6]C[6,6]C[6a])(C[6]C[6]HH)(N[6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[6,6]C[6,6]N[6,6])(C[6,6]N[6,6]C[6]H){1|C<2>,2|H<1>,3|C<3>,3|C<4>}	H(C[6,6]N[6,6]C[6]N[6])	107.7265	0.193	2	107.7265	0.037	2	107.7265	0.037	2	107.7265	0.037	2	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	3:4:2:1:	4:3:	4:	C[5,6]-3:C[6,6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:	C[6,6](C[5,6]C[5,3x6]N[5])(C[6,6]C[4x6]HH)(N[6]C[6])(H)	N[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[3x6]H)	H(C[6,6]C[5,6]C[6,6]N[6])	C[6,6](C[5,6]C[5,3x6]N[5])(C[6,6]C[4x6]HH)(N[6]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	N[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[3x6]H){1|N<2>,2|H<1>,4|C<4>}	H(C[6,6]C[5,6]C[6,6]N[6])	109.2900	0.000	1	109.2900	0.000	1	109.2900	0.000	1	108.7710	0.539	2	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6,6a]-3:C[6,6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6])(H)	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]S)	H(C[6,6]C[6,6a]C[6,6]N[6])	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]CH)(N[6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,1|S<1>,2|C<3>}	N[6](C[6,6]C[6,6a]C[6,6]H)(C[6]N[6]S){1|C<4>,2|H<1>,3|C<3>}	H(C[6,6]C[6,6a]C[6,6]N[6])	108.2520	0.000	1	108.2520	0.000	1	108.2520	0.000	1	108.7710	0.539	2	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	4:2:2:1:	3:4:	4:	C[6,6]-4:N[6]-2:O[6]-2:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:	C[6,6](C[6,6]C[6,6]HH)(N[6]C[6,6a])(O[6]C[6])(H)	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6]C[6,6]O[6]H)	H(C[6,6]C[6,6]N[6]O[6])	C[6,6](C[6,6]C[6,6]HH)(N[6]C[6,6a])(O[6]C[6])(H){1|C<4>,2|C<3>,3|H<1>}	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6]C[6,6]O[6]H){2|C<4>,2|H<1>,3|C<3>}	H(C[6,6]C[6,6]N[6]O[6])	108.2180	0.000	1	108.2180	0.000	1	108.2180	0.000	1	108.2180	0.000	1	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	4:2:2:1:	4:3:	4:	C[6,6]-4:N[6]-2:O[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:	C[6,6](C[6,6]C[6]O[6]H)(N[6]C[6])(O[6]C[6])(H)	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]O)	H(C[6,6]C[6,6]N[6]O[6])	C[6,6](C[6,6]C[6]O[6]H)(N[6]C[6])(O[6]C[6])(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	N[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]O){1|O<2>,2|C<4>,3|H<1>}	H(C[6,6]C[6,6]N[6]O[6])	109.9480	0.122	2	109.9480	0.015	2	109.9480	0.015	2	109.9480	0.015	2	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	4:2:4:1:	3:4:	4:	C[6,6]-4:N[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:	C[6,6](C[6,6]C[6]2H)(N[6]C[6,6a])(C[6]C[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)	H(C[6,6]C[6,6]C[6]N[6])	C[6,6](C[6,6]C[6]2H)(N[6]C[6,6a])(C[6]C[6]HH)(H){2|C<3>,3|H<1>,4|C<4>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H){2|C<3>,3|C<4>,4|H<1>}	H(C[6,6]C[6,6]C[6]N[6])	108.6040	0.000	1	108.6040	0.000	1	100.6226	127.404	2	100.6226	127.404	2	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	4:2:4:1:	3:4:	4:	C[6,6]-4:N[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6,6]-4:	C[6,6]-4:	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a])(C[6]C[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)	H(C[6,6]C[6,6]C[6]N[6])	C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a])(C[6]C[6]HH)(H){1|C<4>,1|S<4>,2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	H(C[6,6]C[6,6]C[6]N[6])	92.6413	0.000	1	92.6413	0.000	1	100.6226	127.404	2	100.6226	127.404	2	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	4:4:2:1:	4:3:	4:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6])(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)	H(C[6,6]C[6,6]C[6]N[6])	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C){1|C<3>,2|H<1>,3|C<4>}	H(C[6,6]C[6,6]C[6]N[6])	107.6580	0.000	1	107.6580	0.000	1	107.8668	0.566	9	107.8668	0.566	9	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	4:4:2:1:	4:3:	4:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[5]O[6]H)(N[6]C[6])(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)	H(C[6,6]C[6,6]C[6]N[6])	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[5]O[6]H)(N[6]C[6])(H){1|C<4>,1|N<3>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C){1|N<2>,1|O<2>,2|C<4>,2|H<1>}	H(C[6,6]C[6,6]C[6]N[6])	106.7790	0.000	1	106.7790	0.000	1	107.8668	0.566	9	107.8668	0.566	9	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	4:4:2:1:	4:3:	4:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6])	H(C[6,6]C[6,6]C[6]N[6])	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	H(C[6,6]C[6,6]C[6]N[6])	108.2755	0.439	6	108.2755	0.193	6	107.8668	0.566	9	107.8668	0.566	9	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6,6]	N[6]	H	4:4:2:1:	4:3:	4:	C[6,6]-4:C[6]-4:N[6]-2:H-1:	C[6,6]-4:C[6]-3:	C[6,6]-4:	C[6,6](C[6,6]C[6]N[6]H)(C[6]O[6]CH)(N[6]C[6])(H)	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C)	H(C[6,6]C[6,6]C[6]N[6])	C[6,6](C[6,6]C[6]N[6]H)(C[6]O[6]CH)(N[6]C[6])(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	N[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]C){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	H(C[6,6]C[6,6]C[6]N[6])	106.7110	0.000	1	106.7110	0.000	1	107.8668	0.566	9	107.8668	0.566	9	107.3975	14.351	18	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:2:1:1:	3:4:	4:	N[6]-2:N[6]-2:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6a])(N[6]S[6])(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)	H(C[6]N[6]2H)	C[6](N[6]C[6,6a])(N[6]S[6])(H)2{2|C<3>,2|O<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH){1|H<1>,1|S<4>,2|C<3>}	H(C[6]N[6]2H)	109.2455	0.005	2	109.2455	0.000	2	109.2455	0.000	2	109.2455	0.000	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:2:1:1:	4:4:	4:	N[6]-2:N[6]-2:H-1:H-1:	S[6]-4:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6a])(N[6]S[6])(H)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)	H(C[6]N[6]2H)	C[6](N[6]C[6,6a])(N[6]S[6])(H)2{2|C<3>,2|O<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH){2|C<3>}	H(C[6]N[6]2H)	109.2210	0.004	2	109.2210	0.000	2	109.2210	0.000	2	109.2210	0.000	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:2:3:1:	3:4:	4:	O[6]-2:N[6]-2:C-3:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](O[6]C[6,6a])(N[6]C[6])(CCO)(H)	N[6](C[6]C[6,6a]C[6a])(C[6]O[6]CH)	H(C[6]N[6]O[6]C)	C[6](O[6]C[6,6a])(N[6]C[6])(CCO)(H){3|C<3>}	N[6](C[6]C[6,6a]C[6a])(C[6]O[6]CH){4|C<3>}	H(C[6]N[6]O[6]C)	108.4740	0.000	1	108.4740	0.000	1	108.4740	0.000	1	108.4740	0.000	1	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:2:4:1:	3:4:	4:	O[6]-2:N[6]-2:C-4:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](O[6]C[6,6a])(N[6]C[6])(CH3)(H)	N[6](C[6]C[6,6a]O)(C[6]O[6]CH)	H(C[6]N[6]O[6]C)	C[6](O[6]C[6,6a])(N[6]C[6])(CH3)(H){1|O<1>,2|C<3>}	N[6](C[6]C[6,6a]O)(C[6]O[6]CH){2|C<3>}	H(C[6]N[6]O[6]C)	109.5210	0.000	1	109.5210	0.000	1	109.5210	0.000	1	109.5210	0.000	1	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:2:4:1:	4:3:	4:	N[6]-2:N[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](N[6]C[6])2(CSi2H)(H)	N[6](C[6]N[6]CH)(C[6]N[6]H)	H(C[6]N[6]2C)	C[6](N[6]C[6])2(CSi2H)(H){1|N<2>,2|H<1>}	N[6](C[6]N[6]CH)(C[6]N[6]H){1|C<3>}	H(C[6]N[6]2C)	107.1905	0.080	2	107.2023	0.004	3	107.2023	0.004	3	107.2023	0.004	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:2:4:1:	4:3:	4:	N[6]-2:N[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](N[6]C[6])2(CSi2H)(H)	N[6](C[6]N[6]CH)(C[6]N[6]H)	H(C[6]N[6]2C)	C[6](N[6]C[6])2(CSi2H)(H){1|N<3>,2|H<1>}	N[6](C[6]N[6]CH)(C[6]N[6]H){1|C<3>,1|H<1>}	H(C[6]N[6]2C)	107.2260	0.000	1	107.2023	0.004	3	107.2023	0.004	3	107.2023	0.004	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:1:1:	3:4:	4:	N[6]-2:C[6]-3:H-1:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(H)2	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(H)2{2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]HH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	H(C[6]C[6]N[6]H)	108.8850	0.004	2	108.8850	0.000	2	108.8850	0.000	2	108.6596	0.188	7	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:1:1:	3:4:	4:	N[6]-2:C[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6])(C[6]C[6]H)(H)2	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](N[6]C[6,6])(C[6]C[6]H)(H)2{1|C<3>,2|C<4>}	N[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	H(C[6]C[6]N[6]H)	108.0815	0.021	2	108.0815	0.000	2	108.0815	0.000	2	108.6596	0.188	7	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:1:1:	3:4:	4:	N[6]-2:N[6]-3:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6])(N[6]C[6]N)(H)2	N[6](C[6,6]N[6,6]C[6])(C[6]N[6]HH)	H(C[6]N[6]2H)	C[6](N[6]C[6,6])(N[6]C[6]N)(H)2{1|C<4>,1|N<3>,2|H<1>}	N[6](C[6,6]N[6,6]C[6])(C[6]N[6]HH){3|C<4>,3|N<3>}	H(C[6]N[6]2H)	108.7175	0.047	2	108.7175	0.002	2	108.7175	0.002	2	108.6596	0.188	7	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:1:1:	3:4:	4:	N[6]-2:N[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6a])(N[6]S[6]H)(H)2	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)	H(C[6]N[6]2H)	C[6](N[6]C[6,6a])(N[6]S[6]H)(H)2{2|C<3>,2|O<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH){1|S<4>,2|C<3>,2|H<1>}	H(C[6]N[6]2H)	109.2490	0.000	1	109.2490	0.000	1	109.2490	0.000	1	108.6596	0.188	7	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[3x6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCH)(H)	N[6](C[3x6]C[3x6]C[6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCH)(H){2|C<4>}	N[6](C[3x6]C[3x6]C[6,6])(C[6]C[6]CH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[6]C[6]N[6]C)	108.4030	0.847	2	108.4030	0.718	2	108.4050	0.359	3	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[3x6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCO)(H)	N[6](C[3x6]C[3x6]C[6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[3x6])(C[6]O[6]O)(CCCO)(H){2|C<4>}	N[6](C[3x6]C[3x6]C[6,6])(C[6]C[6]CH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[6]C[6]N[6]C)	108.4090	0.000	1	108.4090	0.000	1	108.4050	0.359	3	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCCH)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCCH)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	H(C[6]C[6]N[6]C)	107.5375	0.684	2	107.5375	0.468	2	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHH)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHH)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	H(C[6]C[6]N[6]C)	106.6160	0.317	2	106.6160	0.100	2	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHO)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHO)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	H(C[6]C[6]N[6]C)	105.7760	0.000	1	107.1876	0.779	7	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHO)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CCHO)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[6]C[6]N[6]C)	107.4228	0.686	6	107.1876	0.779	7	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6]HO)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6]HO)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	H(C[6]C[6]N[6]C)	106.5820	0.000	1	106.5820	0.000	1	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]CH)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]CH)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	H(C[6]C[6]N[6]C)	105.6740	0.000	1	105.3028	0.051	5	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]CH)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]CH)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[6]C[6]N[6]C)	105.2100	0.105	4	105.3028	0.051	5	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HH)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HH)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	H(C[6]C[6]N[6]C)	108.2590	0.000	1	108.2590	0.000	1	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HN)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HN)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	H(C[6]C[6]N[6]C)	105.3350	0.083	2	105.2767	0.046	4	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HN)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HN)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[6]C[6]N[6]C)	105.2185	0.342	2	105.2767	0.046	4	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HO)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HO)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|H<1>,1|O<1>,1|O<2>,4|C<4>}	H(C[6]C[6]N[6]C)	105.9505	0.033	2	106.1140	0.059	7	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[5,6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HO)(H)	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HO)(H){2|C<4>}	N[6](C[5,6,6]C[5,5,6]C[5,6,6])(C[6]C[6]CH){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	H(C[6]C[6]N[6]C)	106.1794	0.263	5	106.1140	0.059	7	106.3407	1.000	29	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:3:4:1:	3:4:	4:	N[6]-2:C[6]-3:C-4:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6])(C[6]O[6]O)(CC[6a]HH)(H)	N[6](C[6,6]C[5,6,6]C[6,6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6,6])(C[6]O[6]O)(CC[6a]HH)(H){2|C<4>}	N[6](C[6,6]C[5,6,6]C[6,6])(C[6]C[6]CH){1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	H(C[6]C[6]N[6]C)	110.1140	0.000	1	110.1140	0.000	1	110.1140	0.000	1	106.6427	1.647	33	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:4:1:1:	3:4:	4:	N[6]-2:C[6]-4:H-1:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[5a,6])(C[6]C[6]HH)(H)2	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](N[6]C[5a,6])(C[6]C[6]HH)(H)2{1|N<3>,1|S<2>,2|H<1>}	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	H(C[6]C[6]N[6]H)	108.9760	0.016	4	108.9760	0.000	4	108.9760	0.000	4	108.9760	0.000	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	2:4:4:1:	3:4:	4:	N[6]-2:C[6]-4:C-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6a])(C[6]C[6]HH)(CH3)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6,6a])(C[6]C[6]HH)(CH3)(H){1|H<1>,1|N<3>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH){1|C<4>,2|C<3>,3|H<1>}	H(C[6]C[6]N[6]C)	109.5070	0.000	1	109.5070	0.000	1	109.5070	0.000	1	109.5070	0.000	1	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	3:4:	4:	C[6]-3:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[5,6]O)(N[6]C[6])(H)2	N[6](C[6]C[5,6]O)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]N[5,6]O)(N[6]C[6])(H)2{1|O<2>,2|C<4>}	N[6](C[6]C[5,6]O)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[6]C[6]N[6]H)	109.5370	0.717	2	109.5370	0.514	2	109.5370	0.514	2	108.5875	2.532	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	3:4:	4:	N[6,6]-3:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](N[6,6]C[6,6a]C[6,6])(N[6]C[6,6])(H)2	N[6](C[6,6]C[3x6]C[6])(C[6]N[6,6]HH)	H(C[6]N[6,6]N[6]H)	C[6](N[6,6]C[6,6a]C[6,6])(N[6]C[6,6])(H)2{1|C<4>,2|H<1>,3|C<3>}	N[6](C[6,6]C[3x6]C[6])(C[6]N[6,6]HH){1|H<1>,2|C<4>,3|C<3>}	H(C[6]N[6,6]N[6]H)	107.6380	1.864	2	107.6380	3.474	2	107.6380	3.474	2	108.5875	2.532	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	4:3:	4:	C[6,6a]-3:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(H)2	N[6](C[6]C[6,6a]HH)(C[6]C[6]H)	H(C[6]C[6,6a]N[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(H)2{1|C<4>,2|C<3>,2|H<1>}	N[6](C[6]C[6,6a]HH)(C[6]C[6]H){2|C<3>,2|C<4>}	H(C[6]C[6,6a]N[6]H)	105.5740	0.016	2	105.5740	0.000	2	107.2280	3.648	4	108.7514	3.271	18	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	4:3:	4:	C[6,6a]-3:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(H)2	N[6](C[6]C[6,6a]HH)(C[6]C[6a]O[6])	H(C[6]C[6,6a]N[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(H)2{1|H<1>,1|O<2>,3|C<3>}	N[6](C[6]C[6,6a]HH)(C[6]C[6a]O[6]){4|C<3>}	H(C[6]C[6,6a]N[6]H)	108.8820	0.023	2	108.8820	0.001	2	107.2280	3.648	4	108.7514	3.271	18	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	4:3:	4:	C[6]-3:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)	H(C[6]C[6]N[6]H)	C[6](C[6]N[6]O)(N[6]C[6])(H)2{1|C<4>,1|H<1>,1|O<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[6]C[6]N[6]H)	110.1808	2.992	4	110.1808	8.951	4	110.1808	8.951	4	108.7514	3.271	18	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	4:3:	4:	N[6]-3:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](N[6]C[6]N)(N[6]C[6])(H)2	N[6](C[6]N[6]HH)(C[6]N[6]C)	H(C[6]N[6]2H)	C[6](N[6]C[6]N)(N[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	N[6](C[6]N[6]HH)(C[6]N[6]C){1|C<4>,1|H<1>,1|N<3>}	H(C[6]N[6]2H)	108.8030	0.135	4	108.7891	0.038	10	108.7891	0.038	10	108.7514	3.271	18	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	4:3:	4:	N[6]-3:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](N[6]C[6]N)(N[6]C[6])(H)2	N[6](C[6]N[6]HH)(C[6]N[6]C)	H(C[6]N[6]2H)	C[6](N[6]C[6]N)(N[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	N[6](C[6]N[6]HH)(C[6]N[6]C){1|C<4>,1|N<2>,1|N<3>}	H(C[6]N[6]2H)	109.0870	0.016	2	108.7891	0.038	10	108.7891	0.038	10	108.7514	3.271	18	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	4:3:	4:	N[6]-3:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](N[6]C[6]N)(N[6]C[6])(H)2	N[6](C[6]N[6]HH)(C[6]N[6]C)	H(C[6]N[6]2H)	C[6](N[6]C[6]N)(N[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	N[6](C[6]N[6]HH)(C[6]N[6]C){1|C<4>,2|N<3>}	H(C[6]N[6]2H)	108.6262	0.022	4	108.7891	0.038	10	108.7891	0.038	10	108.7514	3.271	18	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	4:4:	4:	C[6,6a]-3:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(H)2	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)	H(C[6]C[6,6a]N[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(H)2{1|N<3>,2|H<1>,3|C<3>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH){1|H<1>,4|C<3>}	H(C[6]C[6,6a]N[6]H)	108.7057	0.056	3	108.7057	0.003	3	108.7057	0.003	3	108.6191	0.065	7	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	4:4:	4:	C[6]-3:N[6]-2:H-1:H-1:	S[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]N)(N[6]S[6])(H)2	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6,6a]N)(N[6]S[6])(H)2{2|C<3>,2|O<1>}	N[6](S[6]C[6,6a]OO)(C[6]C[6]HH){1|N<2>,2|C<3>}	H(C[6]C[6]N[6]H)	108.2630	0.037	2	108.2630	0.001	2	108.2630	0.001	2	108.6191	0.065	7	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:1:1:	4:4:	4:	N[6]-3:N[6]-2:H-1:H-1:	S[6]-4:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6a]C)(N[6]S[6])(H)2	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH)	H(C[6]N[6]2H)	C[6](N[6]C[6,6a]C)(N[6]S[6])(H)2{2|C<3>,2|O<1>}	N[6](S[6]C[6,6a]OO)(C[6]N[6]HH){1|C<4>,2|C<3>}	H(C[6]N[6]2H)	108.8455	0.035	2	108.8455	0.001	2	108.8455	0.001	2	108.6191	0.065	7	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:2:1:	4:3:	4:	C[6,6a]-3:N[6]-2:O-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(OH)(H)	N[6](C[6]C[6,6a]HO)(C[6]C[6a]N[6])	H(C[6]C[6,6a]N[6]O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6])(OH)(H){1|H<1>,1|N<3>,3|C<3>}	N[6](C[6]C[6,6a]HO)(C[6]C[6a]N[6]){1|C<4>,4|C<3>}	H(C[6]C[6,6a]N[6]O)	119.7750	0.000	1	119.7750	0.000	1	119.7750	0.000	1	114.0895	64.650	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:2:1:	4:3:	4:	C[6a]-3:N[6]-2:O[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6])(O[6]C[6])(H)	N[6](C[6]C[6a]O[6]H)(C[6]C[6a]C[6])	H(C[6]C[6a]N[6]O[6])	C[6](C[6a]C[6a]2)(N[6]C[6])(O[6]C[6])(H){2|H<1>,5|C<3>}	N[6](C[6]C[6a]O[6]H)(C[6]C[6a]C[6]){1|H<1>,5|C<3>}	H(C[6]C[6a]N[6]O[6])	108.4040	0.000	1	108.4040	0.000	1	108.4040	0.000	1	114.0895	64.650	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:3:1:	3:4:	4:	C[6]-3:N[6]-2:N-3:H-1:	N[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]H)(N[6]N[6])(NCH)(H)	N[6](N[6]C[6a]C[6])(C[6]C[6]HN)	H(C[6]C[6]N[6]N)	C[6](C[6]C[6]H)(N[6]N[6])(NCH)(H){1|C<3>,1|C<4>,1|H<1>}	N[6](N[6]C[6a]C[6])(C[6]C[6]HN){1|N<2>,2|C<3>,3|H<1>}	H(C[6]C[6]N[6]N)	107.8550	0.000	1	107.8550	0.000	1	107.8550	0.000	1	107.4940	0.206	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:3:1:	3:4:	4:	C[6a]-3:N[6]-2:C[6]-3:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[5,6])(C[6]C[6]C)(H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(N[6]C[5,6])(C[6]C[6]C)(H){1|C<4>,1|N<3>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){6|C<3>}	H(C[6]C[6a]C[6]N[6])	107.6420	0.000	1	107.6420	0.000	1	107.6420	0.000	1	107.4940	0.206	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:3:1:	3:4:	4:	C[6a]-3:N[6]-2:N[6]-3:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(N[6]C[6]C)(H)	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6a]N[6]H)	H(C[6]C[6a]N[6]2)	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(N[6]C[6]C)(H){3|H<1>,4|C<3>}	N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6a]N[6]H){1|C<4>,6|C<3>}	H(C[6]C[6a]N[6]2)	106.9850	0.000	1	106.9850	0.000	1	106.9850	0.000	1	107.4940	0.206	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	3:4:	4:	C[6,6a]-3:N[6]-2:C-4:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(CCHH)(H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6,6a]CH)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(CCHH)(H){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6,6a]CH){4|C<3>}	H(C[6]C[6,6a]N[6]C)	107.1970	0.000	1	107.1970	0.000	1	107.1970	0.000	1	106.5317	14.371	9	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	3:4:	4:	C[6]-3:N[6]-2:C-4:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H){1|C<4>,1|O<2>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH){1|C<4>,1|N<2>,2|O<2>}	H(C[6]C[6]N[6]C)	106.5080	0.000	1	106.5697	0.496	3	107.5086	3.093	5	106.5317	14.371	9	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	3:4:	4:	C[6]-3:N[6]-2:C-4:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H)	N[6](C[6]C[5,6]O)(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H){1|C<4>,1|O<2>}	N[6](C[6]C[5,6]O)(C[6]C[6]CH){1|N<2>,1|O<2>,2|C<4>}	H(C[6]C[6]N[6]C)	106.6005	0.993	2	106.5697	0.496	3	107.5086	3.093	5	106.5317	14.371	9	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	3:4:	4:	C[6]-3:N[6]-2:C-4:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H)	N[6](C[6]C[6,6]O)(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H){1|C<4>,1|O<2>}	N[6](C[6]C[6,6]O)(C[6]C[6]CH){1|N<2>,1|O<2>,2|C<4>}	H(C[6]C[6]N[6]C)	108.9170	2.184	2	108.9170	4.768	2	107.5086	3.093	5	106.5317	14.371	9	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	3:4:	4:	C[6a]-3:N[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HH)(H){1|O<1>,2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){3|H<1>,5|C<3>}	H(C[6]C[6a]C[6]N[6])	97.1156	0.000	1	97.1156	0.000	1	104.6819	43.559	3	106.5317	14.371	9	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	3:4:	4:	C[6a]-3:N[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HS)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]C[6]HS)(H){4|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	107.6760	0.000	1	107.6760	0.000	1	104.6819	43.559	3	106.5317	14.371	9	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	3:4:	4:	C[6a]-3:N[6]-2:C[6]-4:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]N[6]HH)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(N[6]C[6,6a])(C[6]N[6]HH)(H){1|S<4>,2|H<1>,4|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H){1|N<3>,3|H<1>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	109.2540	0.000	1	109.2540	0.000	1	104.6819	43.559	3	106.5317	14.371	9	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	4:2:	4:	N[6]-3:N[6]-2:C-4:H-1:	C[6]-4:N[6]-2:	C[6]-4:	C[6](N[6]N[6]C)(N[6]N[6])(CH3)(H)	N[6](C[6]N[6]CH)(N[6]C[6])	H(C[6]N[6]2C)	C[6](N[6]N[6]C)(N[6]N[6])(CH3)(H){1|C<3>}	N[6](C[6]N[6]CH)(N[6]C[6]){1|N<2>,2|C<3>}	H(C[6]N[6]2C)	108.9635	0.094	2	108.9635	0.009	2	109.0507	0.027	3	109.0507	0.027	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	4:2:	4:	N[6]-3:N[6]-2:C-4:H-1:	C[6]-4:N[6]-2:	C[6]-4:	C[6](N[6]N[6]H)(N[6]N[6])(CH3)(H)	N[6](C[6]N[6]CH)(N[6]C[6])	H(C[6]N[6]2C)	C[6](N[6]N[6]H)(N[6]N[6])(CH3)(H){1|C<3>}	N[6](C[6]N[6]CH)(N[6]C[6]){1|C<3>,1|H<1>,1|N<2>}	H(C[6]N[6]2C)	109.2250	0.000	1	109.2250	0.000	1	109.0507	0.027	3	109.0507	0.027	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	4:3:	4:	C[6]-3:N[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H)	N[6](C[6]C[6]CH)(C[6]C[6]O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H){1|C<4>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[6]C[6]N[6]C)	107.3720	0.181	3	107.0144	0.256	5	107.0276	0.280	7	106.8610	0.462	8	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	4:3:	4:	C[6]-3:N[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H)	N[6](C[6]C[6]CH)(C[6]C[6]O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(N[6]C[6])(CCCH)(H){1|C<4>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O){1|N<2>,1|O<2>,2|C<4>}	H(C[6]C[6]N[6]C)	106.4780	0.030	2	107.0144	0.256	5	107.0276	0.280	7	106.8610	0.462	8	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	4:3:	4:	C[6]-3:N[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6])(CC[3]HO)(H)	N[6](C[6]C[6]CH)(C[6]C[6]O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(N[6]C[6])(CC[3]HO)(H){1|C<4>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[6]C[6]N[6]C)	107.6300	0.000	1	107.6300	0.000	1	107.0276	0.280	7	106.8610	0.462	8	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	4:3:	4:	C[6]-3:N[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6])(CC[6]HH)(H)	N[6](C[6]C[6]CH)(C[6]C[6]O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(N[6]C[6])(CC[6]HH)(H){1|C<4>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[6]C[6]N[6]C)	106.4910	0.000	1	106.4910	0.000	1	107.0276	0.280	7	106.8610	0.462	8	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	4:3:	4:	N[6]-3:N[6]-2:C-4:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](N[6]C[6]C)(N[6]C[6])(CC3)(H)	N[6](C[6]N[6]CH)(C[6]C[6]O)	H(C[6]N[6]2C)	C[6](N[6]C[6]C)(N[6]C[6])(CC3)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]N[6]CH)(C[6]C[6]O){1|C<3>,1|C<4>,2|H<1>}	H(C[6]N[6]2C)	105.6950	0.000	1	105.6950	0.000	1	105.6950	0.000	1	106.8610	0.462	8	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:2:4:1:	4:4:	4:	C[6,6a]-3:N[6]-2:C-4:H-1:	C[6]-4:S[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6])(CCHH)(H)	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6])(CCHH)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	N[6](C[6]C[6,6a]CH)(S[6]O[6]OO){2|C<3>}	H(C[6]C[6,6a]N[6]C)	106.7920	0.000	1	106.7920	0.000	1	106.7920	0.000	1	106.7920	0.000	1	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	3:4:	4:	C[6]-3:C[6a]-3:N[6]-2:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6,6])(H)	N[6](C[6,6]C[6,6a]N[6,6])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6,6])(H){1|N<3>,2|H<1>,5|C<3>}	N[6](C[6,6]C[6,6a]N[6,6])(C[6]C[6a]C[6]H){1|C<4>,1|N<2>,5|C<3>}	H(C[6]C[6a]C[6]N[6])	107.9400	0.000	1	107.9400	0.000	1	107.9400	0.000	1	108.0418	0.218	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	3:4:	4:	N[6]-3:C[6a]-3:N[6]-2:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]H)	H(C[6]C[6a]N[6]2)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6])(H){1|Cl<1>,1|H<1>,1|N<2>,4|C<3>}	N[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]H){1|H<1>,6|C<3>}	H(C[6]C[6a]N[6]2)	108.7180	0.000	1	108.0757	0.320	3	108.0757	0.320	3	108.0418	0.218	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	3:4:	4:	N[6]-3:C[6a]-3:N[6]-2:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]H)	H(C[6]C[6a]N[6]2)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6])(H){1|H<1>,1|O<2>,5|C<3>}	N[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]H){1|H<1>,6|C<3>}	H(C[6]C[6a]N[6]2)	107.6510	0.000	1	108.0757	0.320	3	108.0757	0.320	3	108.0418	0.218	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	3:4:	4:	N[6]-3:C[6a]-3:N[6]-2:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]H)	H(C[6]C[6a]N[6]2)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6])(H){2|H<1>,5|C<3>}	N[6](C[6]C[6,6a]C[6a])(C[6]C[6a]N[6]H){1|H<1>,6|C<3>}	H(C[6]C[6a]N[6]2)	107.8580	0.000	1	108.0757	0.320	3	108.0757	0.320	3	108.0418	0.218	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	C[6,6a]-3:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6])	H(C[6]C[6,6a]C[6a]N[6])	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6])(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6]){1|H<1>,1|O<2>,6|C<3>}	H(C[6]C[6,6a]C[6a]N[6])	109.0420	0.000	1	108.9935	0.005	2	108.9935	0.005	2	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	C[6,6a]-3:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6])	H(C[6]C[6,6a]C[6a]N[6])	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6])(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,4|C<3>}	N[6](C[6]C[6,6a]C[6a]H)(C[6]C[6a]C[6]){1|H<1>,1|N<3>,6|C<3>}	H(C[6]C[6,6a]C[6a]N[6])	108.9450	0.000	1	108.9935	0.005	2	108.9935	0.005	2	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	C[6a]-3:C[6]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6])(H){1|C<4>,1|N<3>,1|S<1>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S){1|H<1>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	103.9830	0.000	1	106.7187	5.628	3	107.0083	2.447	6	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	C[6a]-3:C[6]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6])(H){1|C<4>,1|N<3>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S){1|H<1>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	107.9650	0.000	1	106.7187	5.628	3	107.0083	2.447	6	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	C[6a]-3:C[6]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]C)(N[6]C[6])(H){1|N<2>,1|S<1>,2|C<3>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S){4|C<3>}	H(C[6]C[6a]C[6]N[6])	108.2080	0.000	1	106.7187	5.628	3	107.0083	2.447	6	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	C[6a]-3:C[6]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]N[6]O)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]N[6]O)(N[6]C[6])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]O){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	H(C[6]C[6a]C[6]N[6])	107.2980	0.489	3	107.2980	0.239	3	107.0083	2.447	6	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	C[6a]-3:N[6]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6]H)(N[6]C[6])(H)	N[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6])	H(C[6]C[6a]N[6]2)	C[6](C[6a]C[6a]2)(N[6]C[6]H)(N[6]C[6])(H){1|C<4>,3|H<1>,4|C<3>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6]){1|C<4>,2|H<1>,5|C<3>}	H(C[6]C[6a]N[6]2)	106.7630	0.000	1	106.7630	0.000	1	107.4355	0.135	8	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	C[6a]-3:N[6]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6]H)(N[6]C[6])(H)	N[6](C[6]C[6a]N[6]H)(C[6]N[6]N)	H(C[6]C[6a]N[6]2)	C[6](C[6a]C[6a]2)(N[6]C[6]H)(N[6]C[6])(H){1|N<2>,2|C<3>,2|H<1>,2|N<3>}	N[6](C[6]C[6a]N[6]H)(C[6]N[6]N){1|H<1>,3|C<3>}	H(C[6]C[6a]N[6]2)	107.4613	0.209	6	107.4613	0.044	6	107.4355	0.135	8	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	C[6a]-3:N[6]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(N[6]C[6]H)(N[6]C[6])(H)	N[6](C[6]C[6a]N[6]H)(C[6]N[6]S)	H(C[6]C[6a]N[6]2)	C[6](C[6a]C[6a]2)(N[6]C[6]H)(N[6]C[6])(H){1|N<3>,1|S<1>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]N[6]H)(C[6]N[6]S){2|H<1>,3|C<3>}	H(C[6]C[6a]N[6]2)	107.9530	0.000	1	107.9530	0.000	1	107.4355	0.135	8	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	N[5a,6]-3:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]N[5a,6]C[6a]H)(C[6]C[6]C)	H(C[6]N[5a,6]C[6a]N[6])	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(N[6]C[6])(H){1|Br<1>,1|H<1>,7|C<3>}	N[6](C[6]N[5a,6]C[6a]H)(C[6]C[6]C){1|H<1>,4|C<3>}	H(C[6]N[5a,6]C[6a]N[6])	108.2055	0.255	2	108.2055	0.065	2	108.2055	0.065	2	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:3:	4:	N[6]-3:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6])	H(C[6]C[6a]N[6]2)	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(N[6]C[6])(H){1|C<4>,2|H<1>,6|C<3>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6]){1|H<1>,6|C<3>}	H(C[6]C[6a]N[6]2)	107.3240	0.000	1	107.3240	0.000	1	107.3240	0.000	1	107.5398	1.122	19	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:4:	4:	C[5a,6]-3:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)	H(C[6]C[5a,6]C[6a]N[6])	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(N[6]C[6])(H){1|C<4>,4|C<3>,5|H<1>}	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH){1|N<3>,5|C<3>}	H(C[6]C[5a,6]C[6a]N[6])	108.0360	0.000	1	108.0360	0.000	1	108.0360	0.000	1	105.7523	9.218	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:4:	4:	C[6,6a]-3:C[6]-3:N[6]-2:H-1:	C[6]-4:S[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6])(N[6]S[6])(H)	N[6](C[6]C[6,6a]C[6]H)(S[6]O[6]OO)	H(C[6]C[6,6a]C[6]N[6])	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6])(N[6]S[6])(H){1|H<1>,1|O<2>,3|O<1>,5|C<3>}	N[6](C[6]C[6,6a]C[6]H)(S[6]O[6]OO){4|C<3>}	H(C[6]C[6,6a]C[6]N[6])	101.2800	0.000	1	101.2800	0.000	1	101.2800	0.000	1	105.7523	9.218	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:3:2:1:	4:4:	4:	N[6]-3:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)	H(C[6]C[6a]N[6]2)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(N[6]C[6])(H){4|C<3>,4|H<1>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH){1|H<1>,4|C<3>}	H(C[6]C[6a]N[6]2)	106.8465	0.209	2	106.8465	0.044	2	106.8465	0.044	2	105.7523	9.218	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	3:4:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|C<4>,1|H<1>,5|C<3>}	H(C[6]C[6a]C[6]N[6])	106.2840	0.000	1	107.0987	1.114	3	107.2468	0.667	6	107.2468	0.667	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	3:4:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H){1|N<3>,1|S<2>,2|C<3>,4|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|H<1>,2|C<4>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	106.7210	0.000	1	107.0987	1.114	3	107.2468	0.667	6	107.2468	0.667	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	3:4:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(N[6]C[5,6])(H){1|S<2>,2|C<3>,2|N<3>,3|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|H<1>,2|C<4>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	108.2910	0.000	1	107.0987	1.114	3	107.2468	0.667	6	107.2468	0.667	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	3:4:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(N[6]C[5,6])(H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]CN)(N[6]C[5,6])(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H){1|C<4>,1|N<3>,5|C<3>}	H(C[6]C[6a]C[6]N[6])	107.0400	0.000	1	107.0400	0.000	1	107.2468	0.667	6	107.2468	0.667	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	3:4:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[5,6])(H)	N[6](C[5,6]N[5,6a]N[5,6])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[5,6])(H){2|N<3>,3|C<3>,3|H<1>}	N[6](C[5,6]N[5,6a]N[5,6])(C[6]C[6a]C[6]H){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	107.5725	0.886	2	107.5725	0.785	2	107.2468	0.667	6	107.2468	0.667	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6,6a]-3:C-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(CC[6a]CH)(N[6]C[6])(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6a]C[6])	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6a]CH)(N[6]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]CH)(C[6]C[6a]C[6]){1|C<4>,1|H<1>,4|C<3>}	H(C[6]C[6,6a]N[6]C)	106.1400	0.000	2	106.9520	1.978	3	106.9520	1.978	3	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6,6a]-3:C-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(CC[6a]CH)(N[6]C[6])(H)	N[6](C[6]C[6,6a]CH)(C[6]C[6a]C[6])	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6a]CH)(N[6]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6]C[6,6a]CH)(C[6]C[6a]C[6]){1|H<1>,1|N<3>,4|C<3>}	H(C[6]C[6,6a]N[6]C)	108.5760	0.000	1	106.9520	1.978	3	106.9520	1.978	3	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6,6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]H)(N[6]C[6])(H)	N[6](C[6]C[6,6a]C[6]H)(C[6]C[6]S)	H(C[6]C[6,6a]C[6]N[6])	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]C[6]H)(N[6]C[6])(H){1|C<4>,1|H<1>,1|N<2>,2|S<2>,4|C<3>}	N[6](C[6]C[6,6a]C[6]H)(C[6]C[6]S){1|C<4>,2|H<1>,4|C<3>}	H(C[6]C[6,6a]C[6]N[6])	107.2730	0.000	1	107.2730	0.000	1	107.2730	0.000	1	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6]-3:C-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]N[6]O)(CC[5a]HH)(N[6]C[6])(H)	N[6](C[6]C[6]CH)(C[6]C[6]O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(CC[5a]HH)(N[6]C[6])(H){1|O<2>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[6]C[6]N[6]C)	105.0730	0.000	1	105.0730	0.000	1	107.0127	0.602	9	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6]-3:C-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]N[6]O)(CC[6a]CH)(N[6]C[6])(H)	N[6](C[6]C[6]CH)(C[6]C[6]O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(CC[6a]CH)(N[6]C[6])(H){1|C<4>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[6]C[6]N[6]C)	106.8470	0.000	1	106.8470	0.000	1	107.0127	0.602	9	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6]-3:C-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]N[6]O)(CC[6a]HH)(N[6]C[6])(H)	N[6](C[6]C[6]CH)(C[6]C[6]O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(CC[6a]HH)(N[6]C[6])(H){1|C<4>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[6]C[6]N[6]C)	107.2562	0.225	6	107.2562	0.051	6	107.0127	0.602	9	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6]-3:C-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]N[6]O)(CC[6a]HO)(N[6]C[6])(H)	N[6](C[6]C[6]CH)(C[6]C[6]O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(CC[6a]HO)(N[6]C[6])(H){1|C<4>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[6]C[6]N[6]C)	107.6570	0.000	1	107.6570	0.000	1	107.0127	0.602	9	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a,6a]2)(C[6]C[6]HH)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a,6a]2)(C[6]C[6]HH)(N[6]C[6])(H){1|N<3>,1|O<1>,1|S<2>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S){3|C<3>,3|H<1>}	H(C[6]C[6a]C[6]N[6])	106.2480	0.000	1	106.2480	0.000	1	107.6370	0.372	11	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]CC)(N[6]C[6])(H){1|N<3>,1|S<1>,3|C<3>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	H(C[6]C[6a]C[6]N[6])	108.2250	0.000	1	108.2250	0.000	1	107.6370	0.372	11	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6])	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H){2|O<2>,3|C<3>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]O[6]){1|C<4>,2|H<1>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	107.3590	0.132	2	107.3590	0.017	2	107.6370	0.372	11	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S){3|C<3>,3|H<1>}	H(C[6]C[6a]C[6]N[6])	107.5910	0.191	3	107.5910	0.037	3	107.6370	0.372	11	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6])	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6])(H){2|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	H(C[6]C[6a]C[6]N[6])	107.9750	0.000	1	107.9750	0.000	1	107.6370	0.372	11	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]C)	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]N[6]CH)(N[6]C[6])(H){1|N<3>,3|C<3>,3|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[6]C[6a]C[6]N[6])	108.3460	0.035	2	108.3460	0.001	2	107.6370	0.372	11	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:3:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]O[6]CH)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6])	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]O[6]CH)(N[6]C[6])(H){2|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	107.3760	0.000	1	107.3760	0.000	1	107.6370	0.372	11	107.3021	0.645	24	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:4:	4:	C[6,6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:S[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(N[6]S[6])(H)	N[6](C[6]C[6,6a]C[6]H)(S[6]O[6]OO)	H(C[6]C[6,6a]C[6]N[6])	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]2H)(N[6]S[6])(H){1|N<4>,1|O<2>,2|C<3>,2|C<4>,2|O<1>,4|H<1>}	N[6](C[6]C[6,6a]C[6]H)(S[6]O[6]OO){1|H<1>,2|C<3>,2|C<4>}	H(C[6]C[6,6a]C[6]N[6])	108.6790	0.000	1	108.6790	0.000	1	108.6790	0.000	1	108.9980	0.076	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:4:	4:	C[6]-3:C-4:N[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]N[5,6]O)(CC[6a]HH)(N[6]C[6])(H)	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]N[5,6]O)(CC[6a]HH)(N[6]C[6])(H){2|C<4>,2|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]CH){1|H<1>,1|N<3>,1|O<1>,1|O<2>}	H(C[6]C[6]N[6]C)	109.1470	0.000	1	109.1470	0.000	1	109.1470	0.000	1	108.9980	0.076	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	3:4:2:1:	4:4:	4:	C[6a]-3:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)2	H(C[6]C[6a]C[6]N[6])	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[6](C[6]C[6a]C[6]H)2{1|Cl<1>,1|C<4>,2|H<1>,5|C<3>}	H(C[6]C[6a]C[6]N[6])	109.1680	0.000	1	109.1680	0.000	1	109.1680	0.000	1	108.9980	0.076	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[5,6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]Cl)(N[6]C[6])(H)2	N[6](C[6]C[6a]O[6])(C[6]C[5,6]HH)	H(C[6]C[5,6]N[6]H)	C[6](C[5,6]C[5,6a]C[5,6]Cl)(N[6]C[6])(H)2{1|H<1>,1|N<3>,1|O<2>,3|C<3>}	N[6](C[6]C[6a]O[6])(C[6]C[5,6]HH){1|Cl<1>,1|C<4>,3|C<3>}	H(C[6]C[5,6]N[6]H)	109.2383	0.093	3	109.2383	0.009	3	109.2383	0.009	3	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2	N[6](C[5,6]C[5,5,6]N[5,6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2{1|C<4>,1|N<3>,2|H<1>}	N[6](C[5,6]C[5,5,6]N[5,6])(C[6]C[6]HH){1|C<3>,3|C<4>,3|H<1>}	H(C[6]C[6]N[6]H)	108.7345	0.005	2	108.7345	0.000	2	108.8033	0.264	12	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2{1|C<3>,1|N<3>,2|H<1>}	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH){1|C<4>,1|N<2>,1|N<3>,1|P<4>,2|H<1>}	H(C[6]C[6]N[6]H)	108.9222	0.110	4	109.0588	0.052	6	108.8033	0.264	12	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2{1|H<1>,1|N<3>,2|C<4>}	N[6](C[5,6]C[5,6]N[5,6])(C[6]C[6]HH){3|H<1>,4|C<4>}	H(C[6]C[6]N[6]H)	109.3320	0.008	2	109.0588	0.052	6	108.8033	0.264	12	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2{1|C<3>,1|C<4>,2|H<1>}	N[6](C[5,6]C[5,6a]C[5,6])(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	H(C[6]C[6]N[6]H)	107.7920	0.027	2	107.7920	0.001	2	108.8033	0.264	12	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[5,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[5,6])(H)2{1|N<3>,1|S<2>,2|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]HH){1|C<3>,2|C<4>,2|H<1>}	H(C[6]C[6]N[6]H)	109.1170	0.055	2	109.1170	0.003	2	108.8033	0.264	12	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]CC)(N[6]C[6,6])(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]CC)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){1|H<1>,5|C<4>}	H(C[6]C[6]N[6]H)	108.2875	0.005	2	108.2875	0.000	2	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	N[6](C[6,6]C[6,6a]N[6,6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{1|C<3>,1|N<3>,2|H<1>}	N[6](C[6,6]C[6,6a]N[6,6])(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	H(C[6]C[6]N[6]H)	108.8490	0.160	4	108.8490	0.026	4	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{1|C<3>,1|N<3>,2|H<1>}	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	H(C[6]C[6]N[6]H)	109.1550	0.047	2	108.9873	0.039	4	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{1|C<3>,1|N<3>,2|H<1>}	N[6](C[6,6]N[6,6]C[6])(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	H(C[6]C[6]N[6]H)	108.8195	0.032	2	108.9873	0.039	4	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){1|C<3>,2|H<1>,3|C<4>}	H(C[6]C[6]N[6]H)	108.8595	0.220	10	109.1752	0.507	24	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){1|Cu<4>,2|H<1>,3|C<4>}	H(C[6]C[6]N[6]H)	109.6120	0.497	4	109.1752	0.507	24	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){1|Pd<4>,2|H<1>,3|C<4>}	H(C[6]C[6]N[6]H)	109.6753	0.331	6	109.1752	0.507	24	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){1|Si<4>,2|H<1>,3|C<4>}	H(C[6]C[6]N[6]H)	108.8470	0.025	2	109.1752	0.507	24	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{2|H<1>,2|N<3>}	N[6](C[6,6]N[6,6]N[6])(C[6]C[6]HH){3|C<4>,3|H<1>}	H(C[6]C[6]N[6]H)	108.7080	2.454	2	109.1752	0.507	24	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2	N[6](C[6,6]N[6,6]S[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6,6])(H)2{1|N<3>,1|S<2>,2|H<1>}	N[6](C[6,6]N[6,6]S[6])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	H(C[6]C[6]N[6]H)	107.4395	0.654	4	107.4395	0.427	4	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6,6]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[5,6]HH)(N[6]C[6,6])(H)2	N[6](C[6,6]C[5,6,6]C[6,6a])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]N[5,6]HH)(N[6]C[6,6])(H)2{1|C<3>,2|C<4>}	N[6](C[6,6]C[5,6,6]C[6,6a])(C[6]C[6]HH){2|H<1>,2|N<3>,3|C<3>}	H(C[6]C[6]N[6]H)	109.0095	0.035	2	109.0095	0.001	2	108.8975	0.623	40	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6a]O[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[5,6]HH)(N[6]C[6])(H)2{1|O<2>,3|C<3>}	N[6](C[6]C[6a]O[6])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	H(C[6]C[6]N[6]H)	108.9956	0.170	5	108.9956	0.029	5	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HO)(N[6]C[6])(H)2	N[6](C[6]C[5,6]O)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[5,6]HO)(N[6]C[6])(H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[6](C[6]C[5,6]O)(C[6]C[6]HH){1|H<1>,2|C<4>,2|O<2>}	H(C[6]C[6]N[6]H)	110.1155	0.610	2	110.1155	0.372	2	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2	N[6](C[6]C[5a,6]C)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2{1|C<4>,2|C<3>}	N[6](C[6]C[5a,6]C)(C[6]C[6]HH){1|C<3>,1|N<3>,2|H<1>}	H(C[6]C[6]N[6]H)	108.4420	0.033	2	107.6588	0.884	6	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2	N[6](C[6]C[5a,6]C)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2{3|C<3>}	N[6](C[6]C[5a,6]C)(C[6]C[6]HH){1|C<3>,1|N<3>,2|H<1>}	H(C[6]C[6]N[6]H)	107.2673	0.927	4	107.6588	0.884	6	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2	N[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(H)2{3|C<3>}	N[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	H(C[6]C[6]N[6]H)	108.1660	0.024	2	108.1660	0.001	2	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2	N[6](C[6]C[6,6a]C)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2{1|C<4>,2|C<3>}	N[6](C[6]C[6,6a]C)(C[6]C[6]HH){2|C<3>,2|H<1>}	H(C[6]C[6]N[6]H)	109.4775	0.013	2	109.4775	0.000	2	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2	N[6](C[6]C[6,6a]C[6a])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2{3|C<3>}	N[6](C[6]C[6,6a]C[6a])(C[6]C[6]HH){2|H<1>,4|C<3>}	H(C[6]C[6]N[6]H)	109.0303	0.824	6	109.0303	0.678	6	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2	N[6](C[6]C[6,6a]S)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(H)2{1|S<2>,2|C<3>}	N[6](C[6]C[6,6a]S)(C[6]C[6]HH){2|C<3>,2|H<1>}	H(C[6]C[6]N[6]H)	109.0920	0.020	2	109.0920	0.000	2	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]CH)(N[6]C[6])(H)2	N[6](C[6]C[6a]O[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]CH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]C[6a]O[6])(C[6]C[6]HH){1|C<4>,1|H<1>,3|C<3>}	H(C[6]C[6]N[6]H)	108.9970	0.028	2	109.0505	0.004	4	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]CH)(N[6]C[6])(H)2	N[6](C[6]C[6a]O[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]CH)(N[6]C[6])(H)2{1|H<1>,1|O<2>,2|C<3>}	N[6](C[6]C[6a]O[6])(C[6]C[6]HH){1|H<1>,2|C<3>,2|C<4>}	H(C[6]C[6]N[6]H)	109.1040	0.006	2	109.0505	0.004	4	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6,6]O)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,1|O<1>,2|H<1>}	N[6](C[6]C[6,6]O)(C[6]C[6]HH){2|H<1>,3|C<4>}	H(C[6]C[6]N[6]H)	109.3720	0.000	1	109.3720	0.000	1	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6a]N[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|N<3>,1|O<1>}	N[6](C[6]C[6a]N[6])(C[6]C[6]HH){1|S<4>,2|H<1>,3|C<3>}	H(C[6]C[6]N[6]H)	109.7955	0.063	4	109.8597	0.012	6	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6a]N[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|N<3>,2|H<1>}	N[6](C[6]C[6a]N[6])(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	H(C[6]C[6]N[6]H)	109.9880	0.018	2	109.8597	0.012	6	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[5,6]HH)(N[6]C[6])(H)2	N[6](C[6]C[5,6]C[6a])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]N[5,6]HH)(N[6]C[6])(H)2{1|C<3>,2|C<4>}	N[6](C[6]C[5,6]C[6a])(C[6]C[6]HH){2|H<1>,2|N<3>,3|C<3>}	H(C[6]C[6]N[6]H)	105.2680	0.337	2	105.2680	0.113	2	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[5a,6]HH)(N[6]C[6])(H)2	N[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]N[5a,6]HH)(N[6]C[6])(H)2{3|C<3>}	N[6](C[6]C[5a,6]C[6a])(C[6]C[6]HH){1|N<3>,2|H<1>,3|C<3>}	H(C[6]C[6]N[6]H)	108.9125	0.015	2	108.9125	0.000	2	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[6,6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6,6]C[6a])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]N[6,6]HH)(N[6]C[6])(H)2{1|C<3>,2|C<4>}	N[6](C[6]C[6,6]C[6a])(C[6]C[6]HH){2|H<1>,2|N<3>,3|C<3>}	H(C[6]C[6]N[6]H)	108.1225	0.818	2	108.1225	0.669	2	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[5a]C[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{2|C<3>}	N[6](C[6]C[5a]C[6])(C[6]C[6]HH){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	H(C[6]C[6]N[6]H)	109.7637	0.076	3	109.7637	0.006	3	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{2|C<3>}	N[6](C[6]C[6a]C[6])(C[6]C[6]HH){2|C<3>,2|H<1>,2|N<2>}	H(C[6]C[6]N[6]H)	107.5895	2.117	4	107.5895	4.481	4	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	3:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]O[6]CH)(N[6]C[6])(H)2	N[6](C[6]C[6a]C[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]O[6]CH)(N[6]C[6])(H)2{2|C<3>}	N[6](C[6]C[6a]C[6])(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	H(C[6]C[6]N[6]H)	109.4205	0.192	6	109.4205	0.037	6	108.8059	1.493	55	108.8507	0.996	110	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[5,6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6])(H)2	N[6](C[6]C[5,6]HH)(C[6]C[6]O[6])	H(C[6]C[5,6]N[6]H)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6])(H)2{1|O<2>,3|C<4>,3|H<1>}	N[6](C[6]C[5,6]HH)(C[6]C[6]O[6]){2|H<1>,4|C<4>}	H(C[6]C[5,6]N[6]H)	108.8870	0.037	2	108.8870	0.001	2	108.8870	0.001	2	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6,6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6]C[3x6]C[6]C)(N[6]C[6])(H)2	N[6](C[6]C[6,6]HH)(C[6]C[3x6]H)	H(C[6]C[6,6]N[6]H)	C[6](C[6,6]C[3x6]C[6]C)(N[6]C[6])(H)2{3|C<4>,4|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[3x6]H){5|C<4>}	H(C[6]C[6,6]N[6]H)	107.8290	0.000	1	107.8290	0.000	1	107.8290	0.000	1	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]S[6]N)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6,6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,1|N<3>,1|S<2>}	N[6](C[6]C[6]HH)(C[6]S[6]N){1|C<4>,2|H<1>}	H(C[6]C[6]N[6]H)	106.3760	0.549	2	107.4006	0.651	10	108.7474	1.011	46	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]S[6]N)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6,6]HH)(N[6]C[6])(H)2{1|N<3>,1|S<2>,2|C<4>}	N[6](C[6]C[6]HH)(C[6]S[6]N){1|C<4>,2|H<1>}	H(C[6]C[6]N[6]H)	107.6568	0.647	8	107.4006	0.651	10	108.7474	1.011	46	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]CH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]C[6]C)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]CH)(N[6]C[6])(H)2{2|C<4>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]C){2|C<4>,3|H<1>}	H(C[6]C[6]N[6]H)	108.1825	0.011	2	108.1825	0.000	2	108.7474	1.011	46	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]C[6]O)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,1|O<1>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]C[6]O){1|C<4>,4|H<1>}	H(C[6]C[6]N[6]H)	109.2395	0.215	4	109.2395	0.046	4	108.7474	1.011	46	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]N[6]C)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]C){1|C<4>,1|N<3>,2|H<1>}	H(C[6]C[6]N[6]H)	108.8067	0.133	4	109.3234	0.459	18	108.7474	1.011	46	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]N[6]C)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,1|N<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]C){2|C<4>,2|H<1>}	H(C[6]C[6]N[6]H)	109.4710	0.700	14	109.3234	0.459	18	108.7474	1.011	46	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]N[6]N)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|N<2>,1|N<3>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]N){1|C<4>,3|H<1>}	H(C[6]C[6]N[6]H)	109.6905	0.036	2	109.5472	0.015	6	108.7474	1.011	46	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]N[6]N)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|H<1>,2|N<3>}	N[6](C[6]C[6]HH)(C[6]N[6]N){2|C<4>,2|H<1>}	H(C[6]C[6]N[6]H)	109.4755	0.064	4	109.5472	0.015	6	108.7474	1.011	46	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]O[6]C)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,1|O<2>,2|H<1>}	N[6](C[6]C[6]HH)(C[6]O[6]C){1|C<4>,2|H<1>}	H(C[6]C[6]N[6]H)	108.8580	0.025	2	108.8580	0.001	2	108.7474	1.011	46	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:3:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)(C[6]S[6]S)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|H<1>,2|S<2>}	N[6](C[6]C[6]HH)(C[6]S[6]S){1|C<4>,2|H<1>}	H(C[6]C[6]N[6]H)	108.0583	0.230	4	108.0583	0.053	4	108.7474	1.011	46	108.7344	0.966	49	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[5,6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[5,6]N[5,6]O[5]H)(N[6]C[6])(H)2	N[6](C[6]C[5,6]HH)(C[6]C[6]CH)	H(C[6]C[5,6]N[6]H)	C[6](C[5,6]N[5,6]O[5]H)(N[6]C[6])(H)2{1|C<3>,1|H<1>,3|C<4>}	N[6](C[6]C[5,6]HH)(C[6]C[6]CH){1|H<1>,1|N<3>,1|O<1>,1|O<2>}	H(C[6]C[5,6]N[6]H)	108.5220	0.088	2	108.5220	0.008	2	108.5220	0.008	2	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6])(H)2	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[5a,6]C[6a]C)(N[6]C[6])(H)2{1|H<1>,5|C<3>}	N[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH){1|N<3>,5|C<3>}	H(C[6]C[6]N[6]H)	108.6640	0.000	1	108.6640	0.000	1	108.6439	3.067	34	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)2	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2{1|C<4>,4|H<1>}	H(C[6]C[6]N[6]H)	108.5507	0.506	4	108.5507	0.256	4	108.6439	3.067	34	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(N[6]C[6])(H)2	N[6](C[6]C[6]CH)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HO)(N[6]C[6])(H)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	H(C[6]C[6]N[6]H)	108.7395	0.361	2	108.7395	0.131	2	108.6439	3.067	34	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)2	H(C[6]C[6]N[6]H)	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2{1|N<2>,4|H<1>}	H(C[6]C[6]N[6]H)	107.6467	1.213	8	108.5708	5.341	19	108.6439	3.067	34	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)2	H(C[6]C[6]N[6]H)	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{1|C<4>,3|H<1>}	N[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	H(C[6]C[6]N[6]H)	109.8093	0.041	3	108.5708	5.341	19	108.6439	3.067	34	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)2	H(C[6]C[6]N[6]H)	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2{1|N<4>,4|H<1>}	H(C[6]C[6]N[6]H)	108.8372	0.219	4	108.5708	5.341	19	108.6439	3.067	34	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)2	H(C[6]C[6]N[6]H)	C[6](C[6]N[6]HH)(N[6]C[6])(H)2{2|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2{1|N<3>,4|H<1>}	H(C[6]C[6]N[6]H)	109.2237	4.908	4	108.5708	5.341	19	108.6439	3.067	34	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]O[6]HH)(N[6]C[6])(H)2	N[6](C[6]C[6]HH)2	H(C[6]C[6]N[6]H)	C[6](C[6]O[6]HH)(N[6]C[6])(H)2{1|C<4>,2|H<1>}	N[6](C[6]C[6]HH)2{1|O<2>,4|H<1>}	H(C[6]C[6]N[6]H)	108.8375	0.728	8	108.8375	0.530	8	108.6439	3.067	34	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	P[6,6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]P[6,6])(H)2	N[6](P[6,6]N[6]2O[6])(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]P[6,6])(H)2{1|O<2>,2|H<1>,2|N<2>}	N[6](P[6,6]N[6]2O[6])(C[6]C[6]HH){1|C<4>,2|H<1>,2|P<4>}	H(C[6]C[6]N[6]H)	109.5301	0.271	19	109.5301	0.073	19	109.4764	0.061	33	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:1:1:	4:4:	4:	C[6]-4:N[6]-2:H-1:H-1:	P[6,6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]P[6,6])(H)2	N[6](P[6,6]N[6]3)(C[6]C[6]HH)	H(C[6]C[6]N[6]H)	C[6](C[6]C[6]HH)(N[6]P[6,6])(H)2{1|N<3>,2|H<1>,2|N<2>}	N[6](P[6,6]N[6]3)(C[6]C[6]HH){2|C<4>,2|H<1>,2|P<4>}	H(C[6]C[6]N[6]H)	109.4035	0.197	14	109.4035	0.039	14	109.4764	0.061	33	109.0385	1.696	69	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:2:1:	3:4:	4:	C[6]-4:N[6]-2:O-2:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]CO)(N[6]C[6])(OC)(H)	N[6](C[6]C[6a]C[6])(C[6]C[6]HO)	H(C[6]C[6]N[6]O)	C[6](C[6]C[6]CO)(N[6]C[6])(OC)(H){3|C<3>}	N[6](C[6]C[6a]C[6])(C[6]C[6]HO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(C[6]C[6]N[6]O)	108.4730	0.000	1	108.4730	0.000	1	108.4730	0.000	1	108.4730	0.000	1	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:2:1:	4:3:	4:	C[5,5,6]-4:N[6]-2:O-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[5,5,6]C[5,5,6]C[5]2)(N[6]C[6])(OC)(H)	N[6](C[6]C[5,5,6]HO)(C[6]C[6a]C[6])	H(C[6]C[5,5,6]N[6]O)	C[6](C[5,5,6]C[5,5,6]C[5]2)(N[6]C[6])(OC)(H){2|C<3>,2|O<2>,3|C<4>,3|H<1>}	N[6](C[6]C[5,5,6]HO)(C[6]C[6a]C[6]){2|C<3>,2|H<1>,3|C<4>}	H(C[6]C[5,5,6]N[6]O)	109.2540	0.000	1	109.2540	0.000	1	109.2540	0.000	1	108.8680	0.298	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:2:1:	4:3:	4:	C[6]-4:N[6]-2:O-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]HO)(N[6]C[6])(OC)(H)	N[6](C[6]C[6]HO)(C[6]C[6]O)	H(C[6]C[6]N[6]O)	C[6](C[6]C[6]HO)(N[6]C[6])(OC)(H){1|C<4>,1|H<1>,1|O<2>,1|W<7>}	N[6](C[6]C[6]HO)(C[6]C[6]O){1|C<4>,1|O<2>,1|W<7>,2|H<1>}	H(C[6]C[6]N[6]O)	108.4820	0.000	1	108.4820	0.000	1	108.4820	0.000	1	108.8680	0.298	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:3:1:	3:4:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H)	N[6](C[6]N[5a,6]O)(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H){1|C<3>,1|N<3>,1|O<1>}	N[6](C[6]N[5a,6]O)(C[6]C[6]CH){2|C<3>,2|H<1>}	H(C[6]C[6]N[6]C)	108.6440	0.000	1	108.6440	0.000	1	108.5195	0.044	4	108.5195	0.044	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:3:1:	3:4:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	N[6](C[6]C[6,6a]C[6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|C<4>,2|C<3>}	N[6](C[6]C[6,6a]C[6])(C[6]C[6]CH){2|C<3>,2|C<4>,3|H<1>}	H(C[6]C[6]N[6]C)	108.4500	0.325	2	108.4500	0.106	2	108.5195	0.044	4	108.5195	0.044	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:3:1:	3:4:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	N[6](C[6]C[6,6a]N)(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|N<3>,2|C<3>}	N[6](C[6]C[6,6a]N)(C[6]C[6]CH){2|C<3>,2|H<1>}	H(C[6]C[6]N[6]C)	108.5340	0.000	1	108.5340	0.000	1	108.5195	0.044	4	108.5195	0.044	4	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:3:1:	4:3:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(CCH)(H)	N[6](C[6]C[6]CH)(C[6]O[6]C)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[6](C[6]C[6]CH)(C[6]O[6]C){1|C<4>,2|H<1>}	H(C[6]C[6]N[6]C)	107.8350	0.000	1	107.8350	0.000	1	108.6410	1.299	2	108.6410	1.299	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:3:1:	4:3:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H)	N[6](C[6]C[6]CH)(C[6]O[6]C)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H){1|H<1>,1|O<2>,2|C<4>}	N[6](C[6]C[6]CH)(C[6]O[6]C){1|C<4>,2|H<1>}	H(C[6]C[6]N[6]C)	109.4470	0.000	1	109.4470	0.000	1	108.6410	1.299	2	108.6410	1.299	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:3:1:	4:4:	4:	C[5,6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(N[6]C[6])(CCH)(H)	N[6](C[6]C[5,6]CH)(C[6]C[6]CH)	H(C[6]C[5,6]N[6]C)	C[6](C[5,6]C[5,6]O[5]H)(N[6]C[6])(CCH)(H){1|O<2>,2|H<1>,3|C<4>}	N[6](C[6]C[5,6]CH)(C[6]C[6]CH){1|C<4>,2|H<1>,2|O<2>}	H(C[6]C[5,6]N[6]C)	106.7300	0.000	1	106.7300	0.000	1	106.7300	0.000	1	107.7800	2.205	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:3:1:	4:4:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H)	N[6](C[6]C[6]CH)(C[6]C[6]HH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H){1|C<4>,1|O<2>,3|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH){1|C<4>,2|H<1>,2|O<2>}	H(C[6]C[6]N[6]C)	108.8300	0.000	1	108.8300	0.000	1	108.8300	0.000	1	107.7800	2.205	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:4:1:	3:4:	4:	C[5,6]-4:N[6]-2:C-4:H-1:	C[5a,6]-3:C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]S[5]H)(N[6]C[5a,6])(CCHO)(H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)	H(C[6]C[5,6]N[6]C)	C[6](C[5,6]C[5,6]S[5]H)(N[6]C[5a,6])(CCHO)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	H(C[6]C[5,6]N[6]C)	107.1175	0.066	4	107.1175	0.004	4	107.1175	0.004	4	107.3706	0.271	7	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:4:1:	3:4:	4:	C[6]-4:N[6]-2:C-4:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]ClH)(N[6]C[6])(CH3)(H)	N[6](C[6]C[6a]O[6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]ClH)(N[6]C[6])(CH3)(H){1|H<1>,1|O<2>,2|C<3>}	N[6](C[6]C[6a]O[6])(C[6]C[6]CH){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	H(C[6]C[6]N[6]C)	107.4250	0.731	2	107.4250	0.535	2	107.7080	0.508	3	107.3706	0.271	7	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:4:1:	3:4:	4:	C[6]-4:N[6]-2:C-4:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(N[6]C[6])(CH3)(H)	N[6](C[6]C[6a]C[6])(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6a]N[6]H)(N[6]C[6])(CH3)(H){4|C<3>}	N[6](C[6]C[6a]C[6])(C[6]C[6]CH){1|H<1>,1|N<2>,4|C<3>}	H(C[6]C[6]N[6]C)	108.2740	0.000	1	108.2740	0.000	1	107.7080	0.508	3	107.3706	0.271	7	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:4:1:	4:4:	4:	C[6]-4:N[6]-2:C-4:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]HO)(N[6]C[6])(CHHS)(H)	N[6](C[6]C[5,6]CH)(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5,6]HO)(N[6]C[6])(CHHS)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N[6](C[6]C[5,6]CH)(C[6]C[6]CH){1|C<4>,2|H<1>,2|O<2>}	H(C[6]C[6]N[6]C)	109.8120	0.000	1	109.8120	0.000	1	109.8120	0.000	1	109.2660	0.229	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:2:4:1:	4:4:	4:	C[6]-4:N[6]-2:C-4:H-1:	S[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(N[6]S[6])(CCHH)(H)	N[6](S[6]N[6,6]OO)(C[6]C[6]CH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6]HH)(N[6]S[6])(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	N[6](S[6]N[6,6]OO)(C[6]C[6]CH){2|C<4>,2|H<1>}	H(C[6]C[6]N[6]C)	108.9930	0.105	2	108.9930	0.011	2	108.9930	0.011	2	109.2660	0.229	3	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:3:2:1:	3:4:	4:	C[5,6]-4:C[6a]-3:N[6]-2:H-1:	C[6,6a]-3:C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(N[6]C[6,6a])(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)	H(C[6]C[5,6]C[6a]N[6])	C[6](C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(N[6]C[6,6a])(H){1|C<4>,1|N<3>,4|C<3>,5|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H){2|C<4>,2|H<1>,4|C<3>}	H(C[6]C[5,6]C[6a]N[6])	107.0300	0.000	1	107.0300	0.000	1	107.0300	0.000	1	107.3295	0.179	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:3:2:1:	3:4:	4:	C[6]-4:C[6a]-3:N[6]-2:H-1:	C[6]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6,6a]C[6a])(C[6]C[6a]C[6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6]C[6,6a]HH)(C[6a]C[6a]2)(N[6]C[6])(H){1|N<2>,2|H<1>,4|C<3>}	N[6](C[6]C[6,6a]C[6a])(C[6]C[6a]C[6]H){2|H<1>,6|C<3>}	H(C[6]C[6a]C[6]N[6])	107.6290	0.000	1	107.6290	0.000	1	107.6290	0.000	1	107.3295	0.179	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:3:2:1:	4:3:	4:	C[4]-4:C[6]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[4]C[4]S[4]H)(C[6]C[6a]N[6])(N[6]C[6])(H)	N[6](C[6]C[4]C[6]H)(C[6]C[6a]N[6])	H(C[6]C[4]C[6]N[6])	C[6](C[4]C[4]S[4]H)(C[6]C[6a]N[6])(N[6]C[6])(H){1|N<3>,1|O<1>,4|C<3>}	N[6](C[6]C[4]C[6]H)(C[6]C[6a]N[6]){1|S<2>,2|H<1>,2|N<2>,3|C<3>}	H(C[6]C[4]C[6]N[6])	108.3690	0.000	1	108.3690	0.000	1	108.3690	0.000	1	107.5477	0.359	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:3:2:1:	4:3:	4:	C[5,6]-4:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[5,6]C[3,5]N[5,6]C)(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[5,6]C[6a]H)(C[6]C[5,6]C)	H(C[6]C[5,6]C[6a]N[6])	C[6](C[5,6]C[3,5]N[5,6]C)(C[6a]C[6a]2)(N[6]C[6])(H){1|N<3>,2|C<4>,3|H<1>,4|C<3>}	N[6](C[6]C[5,6]C[6a]H)(C[6]C[5,6]C){1|C<4>,2|N<3>,4|C<3>}	H(C[6]C[5,6]C[6a]N[6])	108.0630	0.000	1	108.0630	0.000	1	108.0630	0.000	1	107.5477	0.359	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:3:2:1:	4:3:	4:	C[6,6]-4:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6,6]C[6a]H)(C[6]C[6a]O[6])	H(C[6]C[6,6]C[6a]N[6])	C[6](C[6,6]C[6,6]C[6]H)(C[6a]C[6a]2)(N[6]C[6])(H){1|C<4>,2|O<2>,3|C<3>,5|H<1>}	N[6](C[6]C[6,6]C[6a]H)(C[6]C[6a]O[6]){1|H<1>,2|C<4>,4|C<3>}	H(C[6]C[6,6]C[6a]N[6])	107.5550	0.000	1	107.5550	0.000	1	107.3075	0.123	2	107.5477	0.359	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:3:2:1:	4:3:	4:	C[6,6]-4:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)	H(C[6]C[6,6]C[6a]N[6])	C[6](C[6,6]C[6]3)(C[6a]C[6a]2)(N[6]C[6])(H){3|C<3>,3|H<1>,3|N<3>,3|O<1>}	N[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>}	H(C[6]C[6,6]C[6a]N[6])	107.0600	0.000	1	107.0600	0.000	1	107.3075	0.123	2	107.5477	0.359	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:3:2:1:	4:3:	4:	C[6]-4:C[6]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]C[6]2H)(C[6]C[6]H)(N[6]C[6])(H)	N[6](C[6]C[6]2H)(C[6]C[6]O)	H(C[6]C[6]2N[6])	C[6](C[6]C[6]2H)(C[6]C[6]H)(N[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|O<1>}	N[6](C[6]C[6]2H)(C[6]C[6]O){1|C<4>,3|C<3>,3|H<1>}	H(C[6]C[6]2N[6])	107.4730	0.000	1	107.4730	0.000	1	107.4730	0.000	1	107.5477	0.359	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:3:2:1:	4:3:	4:	C[6]-4:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[6]N[5a,6]CH)(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]H)	H(C[6]C[6a]C[6]N[6])	C[6](C[6]N[5a,6]CH)(C[6a]C[6a]2)(N[6]C[6])(H){3|H<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]H){1|H<1>,1|N<3>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	106.7660	0.000	1	106.7660	0.000	1	106.7660	0.000	1	107.5477	0.359	6	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:3:2:1:	4:4:	4:	C[6]-4:C[6a]-3:N[6]-2:H-1:	C[6]-4:C[6]-4:	C[6]-4:	C[6](C[6]C[6]ClC)(C[6a]C[6a]2)(N[6]C[6])(H)	N[6](C[6]C[6a]C[6]H)2	H(C[6]C[6a]C[6]N[6])	C[6](C[6]C[6]ClC)(C[6a]C[6a]2)(N[6]C[6])(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[6](C[6]C[6a]C[6]H)2{1|Cl<1>,1|C<4>,2|H<1>,5|C<3>}	H(C[6]C[6a]C[6]N[6])	107.2770	0.000	1	107.2770	0.000	1	107.2770	0.000	1	107.3120	0.002	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:3:2:1:	4:4:	4:	C[6]-4:C[6a]-3:N[6]-2:H-1:	C[6]-4:S[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(N[6]S[6])(H)	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO)	H(C[6]C[6a]C[6]N[6])	C[6](C[6]C[6,6a]HO)(C[6a]C[6a]2)(N[6]S[6])(H){2|H<1>,2|O<1>,4|C<3>}	N[6](C[6]C[6a]C[6]H)(S[6]C[6,6a]OO){1|H<1>,1|O<1>,4|C<3>}	H(C[6]C[6a]C[6]N[6])	107.3470	0.000	1	107.3470	0.000	1	107.3470	0.000	1	107.3120	0.002	2	108.3348	2.431	429	108.3232	2.972	454
466	914	951	0:SP3_SP-NON_SP2	C[6]	N[6]	H	4:4:2:1:	4:3:	4:	C[3x6]-4:C[6]-4:N[6]-2:H-1:	C[6]-4:C[6]-3:	C[6]-4:	C[6](C[3x6]C[6,6]3)(C[6]C[6]HH)(N[6]C[6])(H)	N[6](C[6]C[3x6]C[6]H)(C[6]O[6]O)	H(C[6]C[3x6]C[6]N[6])	C[6](C[3x6]C[6,6]3)(C[6]C[6]HH)(N[6]C[6])(H){2|O<2>,4|C<4>,7|H<1>}	N[6](C[6]C[3x6]C[6]H)(C[6]O[6]O){2|H<1>,4|C<4>}	H(C[6]C[3x6]C[6]N[6])	106.8790	0.000	1	106.8790	0.000	1	106.8790	0.000	1	106.8790	0.000	1	108.3348	2.431	429	108.3232	2.972	454
466	914	956	0:SP3_SP2_SP2	C[6]	N[6]	N	3:2:3:1:	3:4:	4:3:1:	C[6]-3:N[6]-2:N-3:H-1:	N[6]-3:C[6]-4:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]H)(N[6]N[6])(NCH)(H)	N[6](N[6]C[6a]C[6])(C[6]C[6]HN)	N(C[6]C[6]N[6]H)(COO)(H)	C[6](C[6]C[6]H)(N[6]N[6])(NCH)(H){1|C<3>,1|C<4>,1|H<1>}	N[6](N[6]C[6a]C[6])(C[6]C[6]HN){1|N<2>,2|C<3>,3|H<1>}	N(C[6]C[6]N[6]H)(COO)(H)	110.7330	0.000	1	110.7330	0.000	1	110.7330	0.000	1	110.7330	0.000	1	110.7330	0.000	1	110.7330	0.000	1
466	914	967	0:SP3_SP2_SP3	C[6]	N[6]	O	3:4:2:4:	4:3:	4:1:1:1:	C[6]-3:C-4:N[6]-2:O-4:	C[6]-4:C[6]-3:	C[6]-4:H-1:H-1:H-1:	C[6](C[6]O[6]O)(CC[6a]HN)(N[6]C[6])(OH3)	N[6](C[6]C[6]CO)(C[6]C[6]O)	O(C[6]C[6]N[6]C)(H)3	C[6](C[6]O[6]O)(CC[6a]HN)(N[6]C[6])(OH3){1|C<4>,1|O<2>}	N[6](C[6]C[6]CO)(C[6]C[6]O){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(C[6]C[6]N[6]C)(H)3	109.1280	0.000	1	109.1280	0.000	1	109.1280	0.000	1	109.1280	0.000	1	109.1280	0.000	1	109.1280	0.000	1
466	914	992	0:SP3_SP2_SP3	C[6]	N[6]	P	3:3:2:4:	4:4:	4:2:2:1:	C[6,6a]-3:C[6a]-3:N[6]-2:P-4:	C[6]-4:S[6]-4:	C[6]-4:O-2:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6])(PO3)	N[6](C[6]C[6,6a]C[6a]P)(S[6]O[6]OO)	P(C[6]C[6,6a]C[6a]N[6])(OC)2(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6])(PO3){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	N[6](C[6]C[6,6a]C[6a]P)(S[6]O[6]OO){4|C<3>}	P(C[6]C[6,6a]C[6a]N[6])(OC)2(O)	104.8550	0.000	1	104.8550	0.000	1	104.8550	0.000	1	104.8550	0.000	1	104.8550	0.000	1	104.8550	0.000	1
466	917	951	0:SP3_SP-NON_SP3	C[6]	P[4]	H	4:4:4:1:	3:3:4:1:	4:	P[4]-4:C[6]-4:C[6]-4:H-1:	P[4]-3:P[4]-3:C[6]-4:Cl-1:	C[6]-4:	C[6](P[4]P[4]2Cl)(C[6]C[6]HH)2(H)	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(Cl)	H(C[6]C[6]2P[4])	C[6](P[4]P[4]2Cl)(C[6]C[6]HH)2(H){1|P<3>,3|C<4>,4|H<1>}	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(Cl){6|H<1>,7|C<4>}	H(C[6]C[6]2P[4])	108.1470	0.000	1	103.1501	30.337	3	103.1501	30.337	3	103.1501	30.337	3	104.8948	20.878	5	104.8948	20.878	5
466	917	951	0:SP3_SP-NON_SP3	C[6]	P[4]	H	4:4:4:1:	3:3:4:1:	4:	P[4]-4:C[6]-4:C[6]-4:H-1:	P[4]-3:P[4]-3:C[6]-4:Cl-1:	C[6]-4:	C[6](P[4]P[4]2Cl)(C[6]C[6]HH)2(H)	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(Cl)	H(C[6]C[6]2P[4])	C[6](P[4]P[4]2Cl)(C[6]C[6]HH)2(H){1|P<4>,3|C<4>,4|H<1>}	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(Cl){1|Cl<1>,6|H<1>,7|C<4>}	H(C[6]C[6]2P[4])	100.6516	4.819	2	103.1501	30.337	3	103.1501	30.337	3	103.1501	30.337	3	104.8948	20.878	5	104.8948	20.878	5
466	917	951	0:SP3_SP-NON_SP3	C[6]	P[4]	H	4:4:4:1:	3:3:4:4:	4:	C[6]-4:C[6]-4:P[4]-4:H-1:	P[4]-3:P[4]-3:C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HH)2(P[4]P[4]2C)(H)	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(CH3)	H(C[6]C[6]2P[4])	C[6](C[6]C[6]HH)2(P[4]P[4]2C)(H){1|P<4>,3|C<4>,4|H<1>}	P[4](P[4]C[6]P[4])2(C[6]C[6]2H)(CH3){6|H<1>,8|C<4>}	H(C[6]C[6]2P[4])	107.5120	0.076	2	107.5120	0.006	2	107.5120	0.006	2	107.5120	0.006	2	104.8948	20.878	5	104.8948	20.878	5
466	921	930	0:SP3_SP2_SP3	C[6]	Se	C	3:4:3:2:	4:2:	4:2:1:	C[6]-3:C[6]-4:C-3:Se-2:	C[6]-4:C-2:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SeC)	Se(C[6]C[6]2C)(CN)	C(C[6]C[6]2Se)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SeC){2|C<3>,2|H<1>}	Se(C[6]C[6]2C)(CN)	C(C[6]C[6]2Se)(OC[3x6])(O)	108.5075	1.043	2	108.5075	1.088	2	108.5075	1.088	2	108.5075	1.088	2	108.5075	1.088	2	108.5075	1.088	2
466	921	951	0:SP3_SP-NON_SP3	C[6]	Se	H	4:2:2:1:	4:3:	4:	C[6]-4:O[6]-2:Se-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6,6])(SeC[6a])(H)	Se(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]Se)	C[6](C[6]C[6]HH)(O[6]C[6,6])(SeC[6a])(H){2|C<3>,2|H<1>}	Se(C[6]C[6]O[6]H)(C[6a]C[6a]2)	H(C[6]C[6]O[6]Se)	107.7710	0.000	1	107.7710	0.000	1	107.7710	0.000	1	107.7710	0.000	1	108.2585	1.106	11	108.2585	1.106	11
466	921	951	0:SP3_SP-NON_SP3	C[6]	Se	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:Se-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(SeC)(H)	Se(C[6]C[6]O[6]H)(CCHH)	H(C[6]C[6]O[6]Se)	C[6](C[6]C[6]HO)(O[6]C[6])(SeC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	Se(C[6]C[6]O[6]H)(CCHH)	H(C[6]C[6]O[6]Se)	106.7450	0.000	1	106.7450	0.000	1	106.6840	0.007	2	106.6840	0.007	2	108.2585	1.106	11	108.2585	1.106	11
466	921	951	0:SP3_SP-NON_SP3	C[6]	Se	H	4:2:2:1:	4:4:	4:	C[6]-4:O[6]-2:Se-2:H-1:	C[6]-4:C-4:	C[6]-4:	C[6](C[6]C[6]HS)(O[6]C[6])(SeC)(H)	Se(C[6]C[6]O[6]H)(CF3)	H(C[6]C[6]O[6]Se)	C[6](C[6]C[6]HS)(O[6]C[6])(SeC)(H){1|C<4>,4|H<1>}	Se(C[6]C[6]O[6]H)(CF3)	H(C[6]C[6]O[6]Se)	106.6230	0.000	1	106.6230	0.000	1	106.6840	0.007	2	106.6840	0.007	2	108.2585	1.106	11	108.2585	1.106	11
466	921	951	0:SP3_SP-NON_SP3	C[6]	Se	H	4:3:2:1:	4:3:	4:	C[6,6]-4:C[6]-3:Se-2:H-1:	C[6]-4:C[6a]-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SeC[6a])(H)	Se(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]C[6]Se)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(SeC[6a])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	Se(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	H(C[6]C[6,6]C[6]Se)	108.8150	0.000	1	108.8150	0.000	1	108.8150	0.000	1	108.8150	0.000	1	108.2585	1.106	11	108.2585	1.106	11
466	921	951	0:SP3_SP-NON_SP3	C[6]	Se	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SeC[6a])(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(SeC[6a])(H){2|C<4>,3|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	107.2930	0.000	1	107.2930	0.000	1	108.6984	0.699	7	108.6984	0.699	7	108.2585	1.106	11	108.2585	1.106	11
466	921	951	0:SP3_SP-NON_SP3	C[6]	Se	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[6]HO)(SeC[6a])(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	C[6](C[6]C[6]ClH)(C[6]C[6]HO)(SeC[6a])(H){1|C<4>,1|O<2>,3|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	108.2150	0.000	1	108.2150	0.000	1	108.6984	0.699	7	108.6984	0.699	7	108.2585	1.106	11	108.2585	1.106	11
466	921	951	0:SP3_SP-NON_SP3	C[6]	Se	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SeC[6a])(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(SeC[6a])(H){1|C<4>,4|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	108.8070	0.000	1	108.8070	0.000	1	108.6984	0.699	7	108.6984	0.699	7	108.2585	1.106	11	108.2585	1.106	11
466	921	951	0:SP3_SP-NON_SP3	C[6]	Se	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SeC[6a])(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(SeC[6a])(H){1|C<4>,2|C<3>,4|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	108.3690	0.000	1	108.3690	0.000	1	108.6984	0.699	7	108.6984	0.699	7	108.2585	1.106	11	108.2585	1.106	11
466	921	951	0:SP3_SP-NON_SP3	C[6]	Se	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]HH)(SeC[6a])(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]HH)(SeC[6a])(H){4|C<3>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	109.6830	0.000	1	109.6830	0.000	1	108.6984	0.699	7	108.6984	0.699	7	108.2585	1.106	11	108.2585	1.106	11
466	921	951	0:SP3_SP-NON_SP3	C[6]	Se	H	4:4:2:1:	3:4:	4:	C[6]-4:C[6]-4:Se-2:H-1:	C[6a]-3:C[6]-4:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SeC[6a])(H)	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(SeC[6a])(H){1|C<4>,2|C<3>,2|H<1>}	Se(C[6a]C[6a]2)(C[6]C[6]2H)	H(C[6]C[6]2Se)	109.2610	0.513	2	109.2610	0.264	2	108.6984	0.699	7	108.6984	0.699	7	108.2585	1.106	11	108.2585	1.106	11
466	922	922	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	3:3:4:1:	4:4:1:	4:4:1:	S[6]-3:S[6]-3:C-4:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:O-1:	C[6](S[6]C[6]O)2(CHHO)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	C[6](S[6]C[6]O)2(CHHO)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,1|O<1>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,1|O<1>,2|H<1>}	108.4190	0.000	1	108.4190	0.000	1	108.4190	0.000	1	108.4190	0.000	1	109.0200	0.722	2	109.0200	0.722	2
466	922	922	6:SP3_SP3_SP3	C[6]	S[6]	S[6]	4:3:3:1:	4:4:1:	4:4:1:	C-4:S[6]-3:S[6]-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:O-1:	C[6](CC[6a]C[6]H)(S[6]C[6]O)2(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	C[6](CC[6a]C[6]H)(S[6]C[6]O)2(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,1|O<1>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,1|O<1>,2|H<1>}	109.6210	0.000	1	109.6210	0.000	1	109.6210	0.000	1	109.6210	0.000	1	109.0200	0.722	2	109.0200	0.722	2
466	922	951	0:SP3_SP-NON_SP3	C[6,6]	S[6,6]	H	4:3:1:1:	4:4:3:	4:	C[4x6]-4:S[6,6]-3:H-1:H-1:	C[3x6]-4:C[6,6]-4:C[6a]-3:	C[6,6]-4:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(S[6,6]C[3x6]C[6a])(H)2	S[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]HH)(C[6a]C[6a]2)	H(C[6,6]C[4x6]S[6,6]H)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(S[6,6]C[3x6]C[6a])(H)2{1|O<1>,2|C<3>,3|H<1>,5|C<4>}	S[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]HH)(C[6a]C[6a]2){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	H(C[6,6]C[4x6]S[6,6]H)	110.2400	0.052	4	110.2400	0.003	4	110.2400	0.003	4	110.2400	0.003	4	110.2400	0.003	4	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6,6]	S[6]	H	4:3:2:1:	4:4:1:	4:	C[6,6]-4:S[6]-3:O[6]-2:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6]O[6]H)(S[6]C[6]O)(O[6]C[6])(H)	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(O)	H(C[6,6]C[6,6]O[6]S[6])	C[6,6](C[6,6]C[6]O[6]H)(S[6]C[6]O)(O[6]C[6])(H){1|O<2>,3|C<4>,4|H<1>}	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(O){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	H(C[6,6]C[6,6]O[6]S[6])	111.2590	0.000	1	111.2590	0.000	1	111.2590	0.000	1	111.2590	0.000	1	111.2590	0.000	1	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:2:2:1:	4:4:1:	4:	S[6]-3:S[6]-2:C-2:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](S[6]C[6]O)(S[6]C[6])(CC)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	H(C[6]S[6]2C)	C[6](S[6]C[6]O)(S[6]C[6])(CC)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,2|H<1>}	H(C[6]S[6]2C)	105.6190	0.290	4	105.6190	0.084	4	105.6190	0.084	4	105.6190	0.084	4	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:2:4:1:	4:4:2:	4:	S[6]-3:S[6]-2:C-4:H-1:	C[6]-4:C[6]-4:N-2:	C[6]-4:	C[6](S[6]C[6]N)(S[6]C[6])(CH3)(H)	S[6](C[6]S[6]CH)2(NS)	H(C[6]S[6]2C)	C[6](S[6]C[6]N)(S[6]C[6])(CH3)(H){1|C<4>,1|S<2>,3|H<1>}	S[6](C[6]S[6]CH)2(NS){1|C<4>}	H(C[6]S[6]2C)	109.6540	0.361	2	109.6540	0.130	2	109.6540	0.130	2	109.6540	0.130	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:1:1:	3:4:1:	4:	S[6]-3:C[6]-3:H-1:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](S[6]C[6,6a]O)(C[6]N[6]O)(H)2	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](S[6]C[6,6a]O)(C[6]N[6]O)(H)2{3|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	H(C[6]C[6]S[6]H)	105.3800	1.237	2	105.3800	1.531	2	105.3800	1.531	2	105.3800	1.531	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:1:1:	4:2:1:	4:	C[6,6]-3:S[6]-3:H-1:H-1:	C[6]-4:O[6]-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(S[6]O[6]O)(H)2	S[6](C[6]C[6,6]HH)(O[6]C[6])(O)	H(C[6]C[6,6]S[6]H)	C[6](C[6,6]C[6,6]C[6])(S[6]O[6]O)(H)2{1|C<3>,2|C<4>,2|H<1>}	S[6](C[6]C[6,6]HH)(O[6]C[6])(O){1|C<3>,1|C<4>,1|F<1>,1|H<1>}	H(C[6]C[6,6]S[6]H)	109.4965	0.018	2	109.4965	0.000	2	109.4965	0.000	2	109.3990	0.013	4	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:1:1:	4:2:1:	4:	C[6,6a]-3:S[6]-3:H-1:H-1:	C[6]-4:S[6]-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]S[6]O)(H)2	S[6](C[6]C[6,6a]HH)(S[6]C[6])(O)	H(C[6]C[6,6a]S[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]S[6]O)(H)2{1|C<4>,1|H<1>,2|C<3>}	S[6](C[6]C[6,6a]HH)(S[6]C[6])(O){2|C<3>,2|H<1>}	H(C[6]C[6,6a]S[6]H)	109.3015	0.035	2	109.3015	0.001	2	109.3015	0.001	2	109.3990	0.013	4	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:1:1:	4:3:1:	4:	C[6,6a]-3:S[6]-3:H-1:H-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]O)(H)2	S[6](C[6]C[6,6a]HH)(C[6]C[6]N)(O)	H(C[6]C[6,6a]S[6]H)	C[6](C[6,6a]C[6,6a]C[6a])(S[6]C[6]O)(H)2{1|H<1>,1|N<2>,3|C<3>}	S[6](C[6]C[6,6a]HH)(C[6]C[6]N)(O){1|O<1>,2|C<3>}	H(C[6]C[6,6a]S[6]H)	109.1240	0.018	2	109.1240	0.000	2	109.1240	0.000	2	108.7562	0.131	5	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:1:1:	4:3:1:	4:	C[6]-3:S[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]H)(S[6]N[6]O)(H)2	S[6](C[6]C[6]HH)(N[6]C[6]C)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]H)(S[6]N[6]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	S[6](C[6]C[6]HH)(N[6]C[6]C)(O){1|C<3>,1|C<4>,2|H<1>}	H(C[6]C[6]S[6]H)	108.7320	0.000	1	108.7320	0.000	1	108.5110	0.037	3	108.7562	0.131	5	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:1:1:	4:3:1:	4:	C[6]-3:S[6]-3:H-1:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]H)(S[6]N[6]O)(H)2	S[6](C[6]C[6]HH)(N[6]C[6]S)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]H)(S[6]N[6]O)(H)2{1|C<4>,1|H<1>,1|S<4>}	S[6](C[6]C[6]HH)(N[6]C[6]S)(O){1|C<3>,1|C<4>,2|H<1>}	H(C[6]C[6]S[6]H)	108.4005	0.026	2	108.4005	0.001	2	108.5110	0.037	3	108.7562	0.131	5	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:1:1:	4:4:4:	4:	C[6]-3:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[6]-4:	C[6](C[6]N[6]O)(S[6]C[6]C)(H)2	S[6](C[6]C[6]HH)2(CCHH)	H(C[6]C[6]S[6]H)	C[6](C[6]N[6]O)(S[6]C[6]C)(H)2{2|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2(CCHH){1|N<3>,1|O<1>,2|H<1>}	H(C[6]C[6]S[6]H)	109.5775	0.045	2	109.5775	0.002	2	109.5775	0.002	2	109.5775	0.002	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:2:1:	4:4:1:	4:	C[6]-3:S[6]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]2)(S[6]C[6]O)(S[6]C[6])(H)	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]2)	C[6](C[6]C[6]2)(S[6]C[6]O)(S[6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)(O){1|C<3>,2|C<4>,2|H<1>}	H(C[6]C[6]S[6]2)	103.9900	0.000	1	103.9900	0.000	1	103.9900	0.000	1	105.5115	4.630	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:2:1:	4:4:1:	4:	C[6a]-3:S[6]-3:S[6]-2:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6a]C[6a]2)(S[6]C[6]O)(S[6]C[6])(H)	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(O)	H(C[6]C[6a]S[6]2)	C[6](C[6a]C[6a]2)(S[6]C[6]O)(S[6]C[6])(H){1|C<4>,2|C<3>,6|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(O){1|C<4>,2|C<3>,2|H<1>}	H(C[6]C[6a]S[6]2)	107.0330	0.000	1	107.0330	0.000	1	107.0330	0.000	1	105.5115	4.630	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:3:1:	3:4:1:	4:	N[6]-3:S[6]-3:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(S[6]C[6,6a]O)(C[6a]C[6a]2)(H)	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(O)	H(C[6]C[6a]N[6]S[6])	C[6](N[6]C[6a]C[6])(S[6]C[6,6a]O)(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,6|C<3>}	S[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(O){1|H<1>,6|C<3>}	H(C[6]C[6a]N[6]S[6])	106.8770	0.000	1	106.8770	0.000	1	106.8770	0.000	1	106.8770	0.000	1	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:3:1:	4:4:1:	4:	N[6]-3:C[6a]-3:S[6]-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6]O)(H)	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O)	H(C[6]C[6a]N[6]S[6])	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6]O)(H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O){1|H<1>,1|N<3>,4|C<3>}	H(C[6]C[6a]N[6]S[6])	106.2755	0.368	2	106.2767	0.068	3	106.2767	0.068	3	106.2767	0.068	3	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:3:1:	4:4:1:	4:	N[6]-3:C[6a]-3:S[6]-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6]O)(H)	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O)	H(C[6]C[6a]N[6]S[6])	C[6](N[6]C[6a]C[6])(C[6a]C[6a]2)(S[6]C[6]O)(H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O){2|H<1>,4|C<3>}	H(C[6]C[6a]N[6]S[6])	106.2790	0.000	1	106.2767	0.068	3	106.2767	0.068	3	106.2767	0.068	3	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:4:1:	4:3:1:	4:	C[6]-3:S[6]-3:C-4:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]H)(S[6]N[6]O)(CH3)(H)	S[6](C[6]C[6]CH)(N[6]C[6]S)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6]H)(S[6]N[6]O)(CH3)(H){1|C<4>,1|H<1>,1|S<4>}	S[6](C[6]C[6]CH)(N[6]C[6]S)(O){1|C<3>,1|C<4>,2|H<1>}	H(C[6]C[6]S[6]C)	106.9560	0.000	1	106.9560	0.000	1	106.9560	0.000	1	106.9560	0.000	1	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:3:4:1:	4:4:1:	4:	S[6]-3:S[6]-3:C-4:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](S[6]C[6]O)2(CHHO)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	H(C[6]S[6]2C)	C[6](S[6]C[6]O)2(CHHO)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,1|O<1>,2|H<1>}	H(C[6]S[6]2C)	107.5310	1.756	2	107.5310	3.085	2	107.5310	3.085	2	107.5310	3.085	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:4:1:1:	3:4:2:	4:	S[6]-3:C[6]-4:H-1:H-1:	C[6a]-3:C[6]-4:N[6]-2:	C[6]-4:	C[6](S[6]C[6a]N[6])(C[6]O[6]CH)(H)2	S[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6])	H(C[6]C[6]S[6]H)	C[6](S[6]C[6a]N[6])(C[6]O[6]CH)(H)2{3|C<3>}	S[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	H(C[6]C[6]S[6]H)	110.7800	0.025	2	110.7800	0.001	2	110.7800	0.001	2	110.7800	0.001	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:4:1:1:	4:4:1:	4:	S[6]-3:C[6]-4:H-1:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6]-4:	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(H)2	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]HH)(O){4|C<4>,5|H<1>}	H(C[6]C[6]S[6]H)	108.2315	0.012	2	108.2315	0.000	2	108.2315	0.000	2	108.2315	0.000	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:4:1:1:	5:4:4:	4:	S[6]-3:C[6]-4:H-1:H-1:	B[4x3,4x5,4x6]-5:C[6]-4:C[6]-4:	C[6]-4:	C[6](S[6]B[4x3,4x5,4x6]C[6])(C[6]C[6]HH)(H)2	S[6](B[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(C[6]C[6]HH)2	H(C[6]C[6]S[6]H)	C[6](S[6]B[4x3,4x5,4x6]C[6])(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>,4|B<6>}	S[6](B[4x3,4x5,4x6]B[5x3,4,9x5,6,6]4)(C[6]C[6]HH)2{1|C<4>,4|B<6>,8|H<1>}	H(C[6]C[6]S[6]H)	106.7280	2.049	4	106.7280	4.197	4	106.7280	4.197	4	106.7280	4.197	4	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:4:1:1:	6:4:4:	4:	S[6]-3:C[6]-4:H-1:H-1:	B[3x3,3x5,12x6]-6:C[6]-4:C[6]-4:	C[6]-4:	C[6](S[6]B[3x3,3x5,12x6]C[6])(C[6]S[6]HH)(H)2	S[6](B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Mo)(C[6]C[6]HH)2	H(C[6]C[6]S[6]H)	C[6](S[6]B[3x3,3x5,12x6]C[6])(C[6]S[6]HH)(H)2{1|Mo<9>,1|C<4>,2|H<1>,4|B<6>}	S[6](B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Mo)(C[6]C[6]HH)2{1|C<6>,1|S<2>,4|B<6>,8|H<1>}	H(C[6]C[6]S[6]H)	109.5620	0.107	4	109.5620	0.011	4	109.5820	0.017	8	109.6472	0.017	17	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:4:1:1:	6:4:4:	4:	S[6]-3:C[6]-4:H-1:H-1:	B[3x3,3x5,12x6]-6:C[6]-4:C[6]-4:	C[6]-4:	C[6](S[6]B[3x3,3x5,12x6]C[6])(C[6]S[6]HH)(H)2	S[6](B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Mo)(C[6]C[6]HH)2	H(C[6]C[6]S[6]H)	C[6](S[6]B[3x3,3x5,12x6]C[6])(C[6]S[6]HH)(H)2{1|Mo<9>,1|C<4>,1|C<6>,2|H<1>,3|B<6>}	S[6](B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Mo)(C[6]C[6]HH)2{1|S<2>,5|B<6>,8|H<1>}	H(C[6]C[6]S[6]H)	109.6020	0.164	4	109.6020	0.027	4	109.5820	0.017	8	109.6472	0.017	17	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:4:1:1:	6:4:4:	4:	S[6]-3:C[6]-4:H-1:H-1:	B[5x3,5x5,20x6]-6:C[6]-4:C[6]-4:	C[6]-4:	C[6](S[6]B[5x3,5x5,20x6]C[6])(C[6]C[6]HH)(H)2	S[6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6]C[6]HH)2	H(C[6]C[6]S[6]H)	C[6](S[6]B[5x3,5x5,20x6]C[6])(C[6]C[6]HH)(H)2{2|C<4>,3|H<1>,5|B<6>}	S[6](B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[6]C[6]HH)2{1|C<4>,5|B<6>,9|H<1>}	H(C[6]C[6]S[6]H)	109.7052	0.109	9	109.7052	0.012	9	109.7052	0.012	9	109.6472	0.017	17	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:4:4:1:	4:4:1:	4:	S[6]-3:C[6]-4:C-4:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6]-4:	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(CC[6a]HH)(H)	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O)	H(C[6]C[6]S[6]C)	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(CC[6a]HH)(H){1|S<2>,2|C<4>,2|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O){4|C<4>,5|H<1>}	H(C[6]C[6]S[6]C)	108.1040	0.399	2	108.1040	0.159	2	108.4193	0.378	3	108.4193	0.378	3	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	3:4:4:1:	4:4:1:	4:	S[6]-3:C[6]-4:C-4:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6]-4:	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(CH3)(H)	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O)	H(C[6]C[6]S[6]C)	C[6](S[6]C[6,6]O)(C[6]C[6]HH)(CH3)(H){1|S<2>,2|C<4>,2|H<1>}	S[6](C[6,6]C[6]2S[6])(C[6]C[6]CH)(O){4|C<4>,5|H<1>}	H(C[6]C[6]S[6]C)	109.0500	0.000	1	109.0500	0.000	1	108.4193	0.378	3	108.4193	0.378	3	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	2:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	N[6]-2:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]CH)(S[6]N[6]O)(H)2	S[6](N[6]C[6,6a])(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6,6a]CH)(S[6]N[6]O)(H)2{2|C<3>}	S[6](N[6]C[6,6a])(C[6]C[6]HH)(O){1|C<4>,1|H<1>,2|C<3>}	H(C[6]C[6]S[6]H)	109.2850	0.007	2	109.2850	0.000	2	109.2850	0.000	2	109.2850	0.000	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	3:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]O[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[5a]N[6])(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]O[6]HH)(S[6]C[6]O)(H)2{1|C<3>,1|N<2>}	S[6](C[6]C[5a]N[6])(C[6]C[6]HH)(O){1|C<3>,1|O<2>,1|S<2>,2|H<1>}	H(C[6]C[6]S[6]H)	110.0590	0.035	2	110.0590	0.001	2	110.0590	0.001	2	110.0590	0.001	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:3:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[6]HH)(C[6]S[6]C)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<3>,1|S<3>,2|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]C)(O){1|C<4>,1|O<1>,2|H<1>}	H(C[6]C[6]S[6]H)	108.9343	0.130	3	108.9343	0.017	3	108.9343	0.017	3	108.9343	0.017	3	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:3:4:	4:	B[6]-4:S[6]-3:H-1:H-1:	B[6]-4:C[6a]-3:C[6]-4:	C[6]-4:	C[6](B[6]C[6a]2S[6])(S[6]C[6a]B[6])(H)2	S[6](B[6]C[6a]2C[6])(C[6a]C[6a]2)(C[6]B[6]HH)	H(C[6]B[6]S[6]H)	C[6](B[6]C[6a]2S[6])(S[6]C[6a]B[6])(H)2{1|C<4>,9|C<3>}	S[6](B[6]C[6a]2C[6])(C[6a]C[6a]2)(C[6]B[6]HH){1|S<3>,4|H<1>,8|C<3>}	H(C[6]B[6]S[6]H)	108.9878	0.155	4	108.9878	0.024	4	108.9878	0.024	4	108.9878	0.024	4	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6,6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]O)(H)2	S[6](C[6]C[6,6]HH)2(O)	H(C[6]C[6,6]S[6]H)	C[6](C[6,6]C[6,6]C[6]H)(S[6]C[6]O)(H)2{1|C<4>,1|N<3>,6|H<1>}	S[6](C[6]C[6,6]HH)2(O){2|H<1>,3|C<4>}	H(C[6]C[6,6]S[6]H)	103.8390	0.882	4	103.8390	0.779	4	103.8390	0.779	4	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6,6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]O[6]O)(S[6]C[6,6]O)(H)2	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6a]O[6]O)(S[6]C[6,6]O)(H)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	S[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]HH)(O){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	H(C[6]C[6]S[6]H)	108.5560	0.014	2	108.5560	0.000	2	108.5560	0.000	2	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<2>,1|S<2>,3|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,2|H<1>}	H(C[6]C[6]S[6]H)	105.4338	4.285	8	106.2728	11.433	16	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<4>,1|S<3>,3|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,1|O<1>,2|H<1>}	H(C[6]C[6]S[6]H)	107.1118	2.128	8	106.2728	11.433	16	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[6]HH)2(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<4>,1|N<3>,3|H<1>}	S[6](C[6]C[6]HH)2(O){1|C<4>,4|H<1>}	H(C[6]C[6]S[6]H)	109.1550	0.082	4	109.1550	0.007	4	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|S<2>,2|C<4>,2|H<1>}	S[6](C[6]C[6]S[6]C)(C[6]C[6]HH)(O){1|O<2>,2|C<4>,3|H<1>}	H(C[6]C[6]S[6]H)	108.6835	0.123	4	108.6835	0.015	4	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<3>,1|S<2>,3|H<1>}	S[6](C[6]C[6]S[6]H)(C[6]C[6]HH)(O){1|C<3>,2|C<4>,2|H<1>}	H(C[6]C[6]S[6]H)	104.2500	0.296	2	104.2500	0.087	2	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O){2|H<1>,4|C<3>}	H(C[6]C[6]S[6]H)	109.4225	0.029	2	109.4225	0.001	2	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]HH)(S[6]C[6]O)(H)2{1|C<3>,1|S<2>,3|H<1>}	S[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(O){1|C<4>,2|C<3>,2|H<1>}	H(C[6]C[6]S[6]H)	104.4475	4.242	2	104.4475	17.994	2	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HN)(S[6]C[6]O)(H)2	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6]HN)(S[6]C[6]O)(H)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>}	S[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(O){1|H<1>,1|N<3>,4|C<3>}	H(C[6]C[6]S[6]H)	109.7367	0.145	3	109.7367	0.021	3	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(S[6]C[6]O)(H)2	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]H)	C[6](C[6]C[6a]O[6]H)(S[6]C[6]O)(H)2{1|H<1>,2|C<3>,2|C<4>}	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O){1|C<3>,1|O<2>,3|H<1>}	H(C[6]C[6]S[6]H)	109.6595	0.260	4	109.6595	0.068	4	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]N[6]CH)(S[6]C[6]O)(H)2	S[6](C[6]C[6]HH)2(O)	H(C[6]C[6]S[6]H)	C[6](C[6]N[6]CH)(S[6]C[6]O)(H)2{1|C<4>,3|H<1>}	S[6](C[6]C[6]HH)2(O){1|N<3>,2|C<3>,2|H<1>}	H(C[6]C[6]S[6]H)	109.1607	0.454	6	109.1607	0.206	6	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:1:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]S[6]HH)(S[6]C[6]O)(H)2	S[6](C[6]C[6]HH)2(O)	H(C[6]C[6]S[6]H)	C[6](C[6]S[6]HH)(S[6]C[6]O)(H)2{1|C<4>,1|O<1>,2|H<1>}	S[6](C[6]C[6]HH)2(O){1|S<3>,4|H<1>}	H(C[6]C[6]S[6]H)	106.3986	2.380	30	106.3986	5.664	30	107.1607	7.239	73	107.0278	7.310	79	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:4:	4:	B[3x6]-4:S[6]-3:H-1:H-1:	B[3x6]-4:C[6]-4:C-4:	C[6]-4:	C[6](B[3x6]C[6,6]2C[6])(S[6]B[3x6]C)(H)2	S[6](B[3x6]C[6,6]2S[6])(C[6]B[3x6]HH)(CH3)	H(C[6]B[3x6]S[6]H)	C[6](B[3x6]C[6,6]2C[6])(S[6]B[3x6]C)(H)2{1|S<3>,4|H<1>,6|C<4>}	S[6](B[3x6]C[6,6]2S[6])(C[6]B[3x6]HH)(CH3){2|H<1>,8|C<4>}	H(C[6]B[3x6]S[6]H)	106.8915	0.013	2	106.8915	0.000	2	107.8833	1.312	4	108.8129	1.164	10	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:4:	4:	B[3x6]-4:S[6]-3:H-1:H-1:	B[3x6]-4:C[6]-4:C-4:	C[6]-4:	C[6](B[3x6]C[6,6]2S[6])(S[6]B[3x6]C)(H)2	S[6](B[3x6]C[6,6]2C[6])(C[6]B[3x6]HH)(CH3)	H(C[6]B[3x6]S[6]H)	C[6](B[3x6]C[6,6]2S[6])(S[6]B[3x6]C)(H)2{2|H<1>,8|C<4>}	S[6](B[3x6]C[6,6]2C[6])(C[6]B[3x6]HH)(CH3){1|S<3>,4|H<1>,6|C<4>}	H(C[6]B[3x6]S[6]H)	108.8750	0.035	2	108.8750	0.001	2	107.8833	1.312	4	108.8129	1.164	10	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:4:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:B-4:	C[6]-4:	C[6](C[6]O[6]HH)(S[6]C[6]B)(H)2	S[6](C[6]C[6]HH)2(BC[6a]3)	H(C[6]C[6]S[6]H)	C[6](C[6]O[6]HH)(S[6]C[6]B)(H)2{1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2(BC[6a]3){1|O<2>,4|H<1>}	H(C[6]C[6]S[6]H)	109.6808	0.114	4	109.6808	0.013	4	109.6808	0.013	4	108.8129	1.164	10	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:1:1:	4:4:4:	4:	C[6]-4:S[6]-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:	C[6]-4:	C[6](C[6]N[6]HH)(S[6]C[6]C)(H)2	S[6](C[6]C[6]HH)2(CCHH)	H(C[6]C[6]S[6]H)	C[6](C[6]N[6]HH)(S[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	S[6](C[6]C[6]HH)2(CCHH){1|N<3>,1|O<1>,2|H<1>}	H(C[6]C[6]S[6]H)	108.9365	0.013	2	108.9365	0.000	2	108.9365	0.000	2	108.8129	1.164	10	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:3:1:	4:4:1:	4:	C-4:S[6]-3:S[6]-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](CC[6a]C[6]H)(S[6]C[6]O)2(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	H(C[6]S[6]2C)	C[6](CC[6a]C[6]H)(S[6]C[6]O)2(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,1|O<1>,2|H<1>}	H(C[6]S[6]2C)	107.4850	0.010	2	107.4850	0.000	2	107.4850	0.000	2	107.4850	0.000	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:4:1:	3:4:1:	4:	C[6]-4:S[6]-3:C-4:H-1:	N[6]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]CH)(S[6]N[6]O)(CCHH)(H)	S[6](N[6]C[6,6a]H)(C[6]C[6]CH)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6,6a]CH)(S[6]N[6]O)(CCHH)(H){1|H<1>,2|C<3>}	S[6](N[6]C[6,6a]H)(C[6]C[6]CH)(O){1|C<4>,1|H<1>,2|C<3>}	H(C[6]C[6]S[6]C)	107.2080	0.000	1	107.2080	0.000	1	107.2080	0.000	1	107.2080	0.000	1	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:4:1:	4:3:1:	4:	C[6]-4:S[6]-3:C-4:H-1:	C[6]-4:C[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(S[6]C[6]O)(CH3)(H)	S[6](C[6]C[6]CH)(C[6]S[6]C)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6]HH)(S[6]C[6]O)(CH3)(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	S[6](C[6]C[6]CH)(C[6]S[6]C)(O){1|C<4>,2|H<1>}	H(C[6]C[6]S[6]C)	108.4830	0.290	2	108.4830	0.084	2	108.4830	0.084	2	108.4830	0.084	2	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:4:1:	4:4:1:	4:	C[6]-4:S[6]-3:C-4:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(S[6]C[6]O)(CH3)(H)	S[6](C[6]C[6]CH)(C[6]S[6]CC)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6]HH)(S[6]C[6]O)(CH3)(H){1|S<2>,2|C<4>,2|H<1>}	S[6](C[6]C[6]CH)(C[6]S[6]CC)(O){1|C<4>,2|H<1>}	H(C[6]C[6]S[6]C)	108.6820	0.000	1	108.6820	0.000	1	107.9960	1.203	3	107.9960	1.203	3	107.7678	5.214	164	107.8470	5.270	169
466	922	951	0:SP3_SP-NON_SP3	C[6]	S[6]	H	4:3:4:1:	4:4:1:	4:	C[6]-4:S[6]-3:C-4:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]O[6]HH)(S[6]C[6]O)(CH3)(H)	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]O[6]HH)(S[6]C[6]O)(CH3)(H){1|C<4>,2|H<1>}	S[6](C[6]C[6]CH)(C[6]C[6]HH)(O){1|C<3>,1|O<2>,3|H<1>}	H(C[6]C[6]S[6]C)	107.6530	1.304	2	107.6530	1.700	2	107.9960	1.203	3	107.9960	1.203	3	107.7678	5.214	164	107.8470	5.270	169
466	922	983	0:SP3_SP1_SP3	C[6]	S[6]	C	3:2:2:1:	4:4:1:	4:2:	S[6]-3:S[6]-2:C-2:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:C-2:	C[6](S[6]C[6]O)(S[6]C[6])(CC)(H)	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O)	C(C[6]S[6]2H)(CC[6a])	C[6](S[6]C[6]O)(S[6]C[6])(CC)(H){1|C<4>,4|H<1>}	S[6](C[6]C[6]HH)(C[6]S[6]CH)(O){1|C<4>,2|H<1>}	C(C[6]S[6]2H)(CC[6a])	108.3815	0.163	4	108.3815	0.027	4	108.3815	0.027	4	108.3815	0.027	4	108.3815	0.027	4	108.3815	0.027	4
466	924	924	0:SP3_SP-NON_SP-NON	C[6,6]	Br	Br	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:Br-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2	Br(C[6,6]C[3x6]C[6,6]Br)	Br(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)2{1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]Br)	Br(C[6,6]C[3x6]C[6,6]Br)	104.9305	0.713	2	104.9305	0.509	2	104.9305	0.509	2	104.9305	0.509	2	104.9305	0.509	2	108.6781	6.697	14
466	924	924	0:SP3_SP-NON_SP-NON	C[6]	Br	Br	3:3:1:1:	4:	4:	C[6]-3:C[6]-3:Br-1:Br-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[6]O)2(Br)2	Br(C[6]C[6]2Br)	Br(C[6]C[6]2Br)	C[6](C[6]N[6]O)2(Br)2{1|C<3>,2|H<1>}	Br(C[6]C[6]2Br)	Br(C[6]C[6]2Br)	110.5876	1.057	5	110.5876	1.117	5	110.5876	1.117	5	110.5876	1.117	5	109.3028	4.889	12	108.6781	6.697	14
466	924	924	0:SP3_SP-NON_SP-NON	C[6]	Br	Br	3:4:1:1:	4:	4:	C[6]-3:C[6]-4:Br-1:Br-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(Br)2	Br(C[6]C[6]2Br)	Br(C[6]C[6]2Br)	C[6](C[6]C[6,6]O)(C[6]C[6]CH)(Br)2{1|C<3>,1|O<2>,2|H<1>}	Br(C[6]C[6]2Br)	Br(C[6]C[6]2Br)	108.8430	0.000	1	108.8430	0.000	1	108.8430	0.000	1	110.2920	2.882	3	109.3028	4.889	12	108.6781	6.697	14
466	924	924	0:SP3_SP-NON_SP-NON	C[6]	Br	Br	3:4:1:1:	4:	4:	C[6]-3:S[6]-4:Br-1:Br-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2	Br(C[6]C[6]S[6]Br)	Br(C[6]C[6]S[6]Br)	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2{1|C<4>,2|C<3>}	Br(C[6]C[6]S[6]Br)	Br(C[6]C[6]S[6]Br)	111.0165	1.617	2	111.0165	2.615	2	111.0165	2.615	2	110.2920	2.882	3	109.3028	4.889	12	108.6781	6.697	14
466	924	924	0:SP3_SP-NON_SP-NON	C[6]	Br	Br	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:Br-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]C[6]O)(Br)2	Br(C[6]C[6]2Br)	Br(C[6]C[6]2Br)	C[6](C[6]C[6]HO)(C[6]C[6]O)(Br)2{2|Br<1>,1|C<4>,2|O<2>}	Br(C[6]C[6]2Br)	Br(C[6]C[6]2Br)	106.1485	0.927	2	106.1485	0.859	2	106.1485	0.859	2	106.1485	0.859	2	109.3028	4.889	12	108.6781	6.697	14
466	924	924	0:SP3_SP-NON_SP-NON	C[6]	Br	Br	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:Br-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)2	Br(C[6]C[6]2Br)	Br(C[6]C[6]2Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)2{2|C<4>,3|H<1>}	Br(C[6]C[6]2Br)	Br(C[6]C[6]2Br)	105.9110	0.000	1	105.9110	0.000	1	105.9110	0.000	1	107.7610	6.845	2	109.3028	4.889	12	108.6781	6.697	14
466	924	924	0:SP3_SP-NON_SP-NON	C[6]	Br	Br	4:4:1:1:	4:	4:	S[6]-4:S[6]-4:Br-1:Br-1:	C[6]-4:	C[6]-4:	C[6](S[6]C[6]OO)2(Br)2	Br(C[6]S[6]2Br)	Br(C[6]S[6]2Br)	C[6](S[6]C[6]OO)2(Br)2{1|C<4>,4|F<1>}	Br(C[6]S[6]2Br)	Br(C[6]S[6]2Br)	109.6110	0.000	1	109.6110	0.000	1	109.6110	0.000	1	107.7610	6.845	2	109.3028	4.889	12	108.6781	6.697	14
466	924	930	0:SP3_SP-NON_SP2	C[6]	Br	C	4:3:3:1:	4:	4:2:1:	C[6]-4:C[6]-3:C-3:Br-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br)	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br){1|C<3>,1|O<2>,2|H<1>}	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(OC)(O)	110.3950	0.000	1	110.3950	0.000	1	108.2017	5.576	3	108.2017	5.576	3	105.6012	10.600	6	105.6012	10.600	6
466	924	930	0:SP3_SP-NON_SP2	C[6]	Br	C	4:3:3:1:	4:	4:2:1:	C[6]-4:C[6]-3:C-3:Br-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br)	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br){1|C<4>,1|O<2>,2|C<3>}	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(OC)(O)	105.7020	0.000	1	107.1050	3.937	2	108.2017	5.576	3	108.2017	5.576	3	105.6012	10.600	6	105.6012	10.600	6
466	924	930	0:SP3_SP-NON_SP2	C[6]	Br	C	4:3:3:1:	4:	4:2:1:	C[6]-4:C[6]-3:C-3:Br-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br)	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br){1|H<1>,1|O<2>,2|C<3>}	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(OC)(O)	108.5080	0.000	1	107.1050	3.937	2	108.2017	5.576	3	108.2017	5.576	3	105.6012	10.600	6	105.6012	10.600	6
466	924	930	0:SP3_SP-NON_SP2	C[6]	Br	C	4:4:3:1:	4:	4:2:1:	C[6]-4:C[6]-4:C-3:Br-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br)	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br){1|C<3>,3|H<1>}	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(OC)(O)	103.3980	0.569	2	103.3980	0.323	2	103.0007	0.635	3	103.0007	0.635	3	105.6012	10.600	6	105.6012	10.600	6
466	924	930	0:SP3_SP-NON_SP2	C[6]	Br	C	4:4:3:1:	4:	4:2:1:	C[6]-4:C[6]-4:C-3:Br-1:	C[6]-4:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)(Br)	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(Br){1|C<4>,4|H<1>}	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(OH)(O)	102.2060	0.000	1	102.2060	0.000	1	103.0007	0.635	3	103.0007	0.635	3	105.6012	10.600	6	105.6012	10.600	6
466	924	951	0:SP3_SP-NON_SP-NON	C[3x6]	Br	H	4:4:1:1:	4:	4:	C[4x6]-4:C[5x6]-4:Br-1:H-1:	C[3x6]-4:	C[3x6]-4:	C[3x6](C[4x6]C[6,6]C[6x6]H)(C[5x6]C[5x6]2H)(Br)(H)	Br(C[3x6]C[4x6]C[5x6]H)	H(C[3x6]C[4x6]C[5x6]Br)	C[3x6](C[4x6]C[6,6]C[6x6]H)(C[5x6]C[5x6]2H)(Br)(H){4|C<4>,5|H<1>}	Br(C[3x6]C[4x6]C[5x6]H)	H(C[3x6]C[4x6]C[5x6]Br)	107.7240	0.120	2	107.7240	0.014	2	107.7240	0.014	2	107.7240	0.014	2	107.7240	0.014	2	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[3x6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[3x6]C[6,6]O[6,6]H)(Br)(H)	Br(C[6,6]C[3x6]2H)	H(C[6,6]C[3x6]2Br)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[3x6]C[6,6]O[6,6]H)(Br)(H){1|S<4>,2|C<4>,4|H<1>}	Br(C[6,6]C[3x6]2H)	H(C[6,6]C[3x6]2Br)	108.0310	0.242	2	108.0310	0.058	2	108.0310	0.058	2	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){3|C<4>,4|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	106.8145	0.763	2	106.8145	0.582	2	107.5494	0.923	14	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[4x6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[4x6]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){3|C<4>,4|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	107.0555	0.248	2	107.0555	0.062	2	107.5494	0.923	14	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H){1|C<3>,2|C<4>,3|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	108.8495	0.122	2	108.9173	0.021	3	107.5494	0.923	14	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[5,6,6]C[6,6]Br)(C[6,6]C[3x6]HH)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	109.0530	0.000	1	108.9173	0.021	3	107.5494	0.923	14	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	108.2660	0.000	1	107.3715	1.600	2	107.5494	0.923	14	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]Br2)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	106.4770	0.000	1	107.3715	1.600	2	107.5494	0.923	14	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	107.5600	0.000	1	107.5365	0.001	2	107.5494	0.923	14	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]BrH)(Br)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	107.5130	0.000	1	107.5365	0.001	2	107.5494	0.923	14	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(Br)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	105.9970	0.000	1	105.9970	0.000	1	107.5494	0.923	14	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[3x6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HO)(Br)(H)	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HO)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6,6]C[3x6]C[6,6]H)	H(C[6,6]C[3x6]C[6,6]Br)	107.6930	0.095	2	107.6930	0.009	2	107.5494	0.923	14	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[5,6,6]-4:C[3x6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,3x6]O[5]H)(C[3x6]C[3x6]C[6,6]H)(Br)(H)	Br(C[6,6]C[5,6,6]C[3x6]H)	H(C[6,6]C[5,6,6]C[3x6]Br)	C[6,6](C[5,6,6]C[5,3x6]O[5]H)(C[3x6]C[3x6]C[6,6]H)(Br)(H){4|C<4>,4|H<1>}	Br(C[6,6]C[5,6,6]C[3x6]H)	H(C[6,6]C[5,6,6]C[3x6]Br)	108.4880	0.000	1	108.4880	0.000	1	108.5360	0.006	3	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[5,6,6]-4:C[3x6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,3x6]O[5]H)(C[3x6]C[6,6]2H)(Br)(H)	Br(C[6,6]C[5,6,6]C[3x6]H)	H(C[6,6]C[5,6,6]C[3x6]Br)	C[6,6](C[5,6,6]C[5,3x6]O[5]H)(C[3x6]C[6,6]2H)(Br)(H){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	Br(C[6,6]C[5,6,6]C[3x6]H)	H(C[6,6]C[5,6,6]C[3x6]Br)	108.5600	0.093	2	108.5600	0.009	2	108.5360	0.006	3	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[5,6,6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]H)(Br)(H)	Br(C[6,6]C[5,6,6]C[6,6]H)	H(C[6,6]C[5,6,6]C[6,6]Br)	C[6,6](C[5,6,6]C[5,5,6,6]C[5,6]H)(C[6,6]C[6,6]C[6]H)(Br)(H){5|C<4>,5|H<1>}	Br(C[6,6]C[5,6,6]C[6,6]H)	H(C[6,6]C[5,6,6]C[6,6]Br)	107.6600	0.000	1	107.6600	0.000	1	107.6600	0.000	1	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[6,6]C[6]2H)2(Br)(H)	Br(C[6,6]C[6,6]2H)	H(C[6,6]C[6,6]2Br)	C[6,6](C[6,6]C[6]2H)2(Br)(H){1|Br<1>,1|C<4>,2|C<3>,5|H<1>}	Br(C[6,6]C[6,6]2H)	H(C[6,6]C[6,6]2Br)	102.9380	0.000	1	102.9380	0.000	1	105.6495	14.704	2	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6,6]	Br	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6,6]-4:Br-1:H-1:	C[6,6]-4:	C[6,6]-4:	C[6,6](C[6,6]C[6a]C[6]O[6])(C[6,6]C[6]2C)(Br)(H)	Br(C[6,6]C[6,6]2H)	H(C[6,6]C[6,6]2Br)	C[6,6](C[6,6]C[6a]C[6]O[6])(C[6,6]C[6]2C)(Br)(H){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	Br(C[6,6]C[6,6]2H)	H(C[6,6]C[6,6]2Br)	108.3610	0.000	1	108.3610	0.000	1	105.6495	14.704	2	107.5600	1.780	22	107.5600	1.780	22	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	3:3:1:1:	4:	4:	C[6]-3:N[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]O)(N[6]N[6]C)(Br)(H)	Br(C[6]C[6]N[6]H)	H(C[6]C[6]N[6]Br)	C[6](C[6]C[6]O)(N[6]N[6]C)(Br)(H){1|Br<1>,2|C<3>}	Br(C[6]C[6]N[6]H)	H(C[6]C[6]N[6]Br)	109.6350	0.000	1	109.6350	0.000	1	109.6350	0.000	1	109.6350	0.000	1	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	3:4:1:1:	4:	4:	C[6,6a]-3:C[6,6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]N[6,6]N[6]H)(Br)(H)	Br(C[6]C[6,6a]C[6,6]H)	H(C[6]C[6,6a]C[6,6]Br)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]N[6,6]N[6]H)(Br)(H){1|H<1>,2|C<4>,4|C<3>}	Br(C[6]C[6,6a]C[6,6]H)	H(C[6]C[6,6a]C[6,6]Br)	109.0150	0.000	1	109.0150	0.000	1	109.0150	0.000	1	106.7375	11.574	11	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	3:4:1:1:	4:	4:	C[6,6a]-3:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Br)	C[6](C[6,6a]C[6,6a]2)(C[6]C[6]HH)(Br)(H){2|C<3>,2|C<4>,2|H<1>}	Br(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Br)	108.5227	0.224	3	108.5227	0.050	3	106.7282	8.484	6	106.7375	11.574	11	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	3:4:1:1:	4:	4:	C[6,6a]-3:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Br)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]BrH)(Br)(H){2|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Br)	102.9905	0.586	2	102.9905	0.344	2	106.7282	8.484	6	106.7375	11.574	11	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	3:4:1:1:	4:	4:	C[6,6a]-3:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]H)(Br)(H)	Br(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Br)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]H)(Br)(H){1|H<1>,5|C<3>}	Br(C[6]C[6,6a]C[6]H)	H(C[6]C[6,6a]C[6]Br)	108.8200	0.000	1	108.8200	0.000	1	106.7282	8.484	6	106.7375	11.574	11	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	3:4:1:1:	4:	4:	C[6]-3:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(Br)(H){2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.6950	0.000	1	108.6950	0.000	1	106.1822	22.301	4	106.7375	11.574	11	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	3:4:1:1:	4:	4:	C[6]-3:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(Br)(H){2|C<3>,2|C<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	99.2188	0.000	1	99.2188	0.000	1	106.1822	22.301	4	106.7375	11.574	11	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	3:4:1:1:	4:	4:	C[6]-3:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(Br)(H){2|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	109.4550	0.000	1	109.4550	0.000	1	106.1822	22.301	4	106.7375	11.574	11	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	3:4:1:1:	4:	4:	C[6]-3:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(Br)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.3600	0.000	1	107.3600	0.000	1	106.1822	22.301	4	106.7375	11.574	11	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[5,5,6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,5,6]C[5,5,6]C[5]2)(C[6]C[6,6a]O)(Br)(H)	Br(C[6]C[5,5,6]C[6]H)	H(C[6]C[5,5,6]C[6]Br)	C[6](C[5,5,6]C[5,5,6]C[5]2)(C[6]C[6,6a]O)(Br)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	Br(C[6]C[5,5,6]C[6]H)	H(C[6]C[5,5,6]C[6]Br)	108.7260	0.000	1	108.7260	0.000	1	108.7260	0.000	1	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[3x5,6]C[5,6a]H)(C[6]C[6]O)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[3x5,6]C[5,6a]H)(C[6]C[6]O)(Br)(H){1|Br<1>,1|H<1>,2|C<3>,3|C<4>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	108.0780	0.250	2	108.0780	0.063	2	107.8884	4.279	8	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(Br)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	108.9480	0.170	2	108.9480	0.029	2	107.8884	4.279	8	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]H)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	102.8750	0.000	1	102.8750	0.000	1	107.8884	4.279	8	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]Br)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]Br)(Br)(H){1|C<4>,2|C<3>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	109.0310	0.000	1	109.0310	0.000	1	107.8884	4.279	8	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[5,6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]C)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]C)(Br)(H){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	108.5745	0.407	2	108.5745	0.165	2	107.8884	4.279	8	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6,6]-4:C[6,6a]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H)	Br(C[6]C[6,6a]C[6,6]H)	H(C[6]C[6,6a]C[6,6]Br)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H){1|C<4>,2|H<1>,2|N<2>,3|C<3>}	Br(C[6]C[6,6a]C[6,6]H)	H(C[6]C[6,6a]C[6,6]Br)	108.6020	0.233	6	108.6020	0.054	6	108.2062	0.213	19	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6,6]-4:C[6,6a]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]N[6a])(Br)(H)	Br(C[6]C[6,6a]C[6,6]H)	H(C[6]C[6,6a]C[6,6]Br)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]N[6a])(Br)(H){1|C<4>,2|H<1>,4|C<3>}	Br(C[6]C[6,6a]C[6,6]H)	H(C[6]C[6,6a]C[6,6]Br)	108.4995	0.176	2	108.4995	0.031	2	108.2062	0.213	19	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6,6]-4:C[6,6a]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6a]S[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H)	Br(C[6]C[6,6a]C[6,6]H)	H(C[6]C[6,6a]C[6,6]Br)	C[6](C[6,6]C[6,6a]S[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H){1|C<4>,1|H<1>,2|C<3>,2|N<2>}	Br(C[6]C[6,6a]C[6,6]H)	H(C[6]C[6,6a]C[6,6]Br)	107.7884	0.128	5	107.9369	0.162	11	108.2062	0.213	19	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6,6]-4:C[6,6a]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6a]S[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H)	Br(C[6]C[6,6a]C[6,6]H)	H(C[6]C[6,6a]C[6,6]Br)	C[6](C[6,6]C[6,6a]S[6,6]H)(C[6,6a]C[6,6a]C[6a])(Br)(H){1|C<4>,2|N<2>,3|C<3>}	Br(C[6]C[6,6a]C[6,6]H)	H(C[6]C[6,6a]C[6,6]Br)	108.0607	0.519	6	107.9369	0.162	11	108.2062	0.213	19	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6,6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(Br)(H)	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(Br)(H){1|Br<1>,1|C<3>,2|C<4>,3|H<1>}	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	102.7650	0.000	1	102.7650	0.000	1	106.1333	8.511	3	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6,6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(Br)(H)	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(Br)(H){1|Br<1>,3|H<1>,4|C<4>}	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	107.8175	0.060	2	107.8175	0.004	2	106.1333	8.511	3	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[3,6]HH)(C[6]C[6]C)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[3,6]HH)(C[6]C[6]C)(Br)(H){1|H<1>,3|C<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.5365	0.004	2	108.5365	0.000	2	108.0590	0.617	18	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]Br)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]Br)(Br)(H){2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.5000	0.081	2	108.5000	0.006	2	108.0590	0.617	18	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]O)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]O)(Br)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.6920	0.000	1	107.6920	0.000	1	108.0590	0.617	18	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CH)(C[6]C[6]O)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]CH)(C[6]C[6]O)(Br)(H){1|Br<1>,1|H<1>,3|C<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	106.7745	0.023	2	106.7745	0.001	2	108.0590	0.617	18	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.7950	1.030	2	107.7950	1.060	2	108.0590	0.617	18	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]OO)(C[6]C[6]O)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]OO)(C[6]C[6]O)(Br)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.1525	0.426	2	108.1525	0.182	2	108.0590	0.617	18	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]H)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]BrH)(C[6]C[6]H)(Br)(H){1|Br<1>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.8977	0.241	3	108.8977	0.058	3	108.0590	0.617	18	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[5,6]HH)(C[6]C[6]H)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]N[5,6]HH)(C[6]C[6]H)(Br)(H){1|C<4>,1|H<1>,1|S<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	109.0650	0.000	1	109.0650	0.000	1	108.0590	0.617	18	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[6]CC)(C[6]C[6]O)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]N[6]CC)(C[6]C[6]O)(Br)(H){1|Br<1>,1|C<4>,1|H<1>,1|O<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.4930	0.000	1	107.3650	0.058	3	108.0590	0.617	18	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:3:1:1:	4:	4:	C[6]-4:C[6]-3:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[6]CC)(C[6]C[6]O)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]N[6]CC)(C[6]C[6]O)(Br)(H){1|Br<1>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.3010	0.301	2	107.3650	0.058	3	108.0590	0.617	18	107.9839	1.526	49	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[4,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[4,6]C[4,6]O[4]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[4,6]C[6]H)	H(C[6]C[4,6]C[6]Br)	C[6](C[4,6]C[4,6]O[4]H)(C[6]C[6]HH)(Br)(H){2|C<3>,2|H<1>}	Br(C[6]C[4,6]C[6]H)	H(C[6]C[4,6]C[6]Br)	109.4120	0.000	1	109.4120	0.000	1	109.4120	0.000	1	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,5,6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[5,6]HH)(Br)(H)	Br(C[6]C[5,5,6,6]C[6]H)	H(C[6]C[5,5,6,6]C[6]Br)	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[5,6]HH)(Br)(H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	Br(C[6]C[5,5,6,6]C[6]H)	H(C[6]C[5,5,6,6]C[6]Br)	107.9355	0.091	2	107.9355	0.008	2	106.6975	7.101	4	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,5,6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,5,6,6]C[6]H)	H(C[6]C[5,5,6,6]C[6]Br)	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[6]HH)(Br)(H){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	Br(C[6]C[5,5,6,6]C[6]H)	H(C[6]C[5,5,6,6]C[6]Br)	108.2130	0.000	1	105.4595	15.164	2	106.6975	7.101	4	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,5,6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,5,6,6]C[6]H)	H(C[6]C[5,5,6,6]C[6]Br)	C[6](C[5,5,6,6]C[5,5,6]C[5,6,6]O[5,5])(C[6]C[6]HH)(Br)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	Br(C[6]C[5,5,6,6]C[6]H)	H(C[6]C[5,5,6,6]C[6]Br)	102.7060	0.000	1	105.4595	15.164	2	106.6975	7.101	4	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,5,6]C[3x5]O[5,6]C[5])(C[6]C[6,6]HH)(Br)(H)	Br(C[6]C[5,5,6]C[6]H)	H(C[6]C[5,5,6]C[6]Br)	C[6](C[5,5,6]C[3x5]O[5,6]C[5])(C[6]C[6,6]HH)(Br)(H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	Br(C[6]C[5,5,6]C[6]H)	H(C[6]C[5,5,6]C[6]Br)	107.9040	0.000	2	107.9040	0.000	2	107.9040	0.000	2	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HO)(Br)(H)	Br(C[6]C[5,6,6]C[6]H)	H(C[6]C[5,6,6]C[6]Br)	C[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HO)(Br)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	Br(C[6]C[5,6,6]C[6]H)	H(C[6]C[5,6,6]C[6]Br)	107.4440	0.000	1	107.4440	0.000	1	107.4440	0.000	1	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[5,6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O)(C[5,6]O[5,6]C[5]C)(Br)(H)	Br(C[6]C[5,6]2H)	H(C[6]C[5,6]2Br)	C[6](C[5,6]C[5,6]C[5]O)(C[5,6]O[5,6]C[5]C)(Br)(H){1|O<1>,3|H<1>,4|C<4>}	Br(C[6]C[5,6]2H)	H(C[6]C[5,6]2Br)	108.0620	0.000	1	108.0620	0.000	1	108.0620	0.000	1	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6,6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,5,6]C[5,6]H)(C[6,6]C[5,6,6]C[6,6]H)(Br)(H)	Br(C[6]C[5,6]C[6,6]H)	H(C[6]C[5,6]C[6,6]Br)	C[6](C[5,6]C[5,5,6]C[5,6]H)(C[6,6]C[5,6,6]C[6,6]H)(Br)(H){4|H<1>,7|C<4>}	Br(C[6]C[5,6]C[6,6]H)	H(C[6]C[5,6]C[6,6]Br)	106.3750	0.000	1	106.3750	0.000	1	106.3750	0.000	1	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,5,6]O[5]H)(C[6]O[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,5,6]O[5]H)(C[6]O[6]HH)(Br)(H){1|C<3>,1|N<3>,2|C<4>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	107.0020	0.000	1	107.0020	0.000	1	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6,6a]C[6a]H)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6,6a]C[6a]H)(Br)(H){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	109.7180	0.000	1	109.7180	0.000	1	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]Br)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]C[5]Br)(C[6]C[6]HH)(Br)(H){1|O<1>,3|C<4>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	108.5020	0.000	1	108.5020	0.000	1	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	109.0250	0.000	1	108.1420	1.381	4	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	106.4270	0.000	1	108.1420	1.381	4	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(Br)(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	108.5580	0.273	2	108.1420	1.381	4	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6]HH)(Br)(H){2|C<3>,2|C<4>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	108.1130	0.000	1	108.1130	0.000	1	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6a]O[6]H)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6a]O[6]H)(Br)(H){2|C<4>,4|C<3>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	107.7790	0.000	1	107.7790	0.000	1	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(Br)(H){1|C<3>,2|H<1>,3|C<4>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	107.9393	0.056	3	107.9393	0.003	3	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	102.5160	0.000	1	106.2710	10.663	3	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(Br)(H){1|O<2>,2|C<4>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	108.1485	0.419	2	106.2710	10.663	3	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HN)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HN)(Br)(H){1|C<3>,1|C<4>,4|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	106.0120	0.000	1	106.0120	0.000	1	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[6,6a]C[5]2)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[6,6a]C[5]2)(C[6]C[6]HH)(Br)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	108.0950	0.000	1	108.0950	0.000	1	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[6,6a]C[5]O[5])(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[6,6a]C[5]O[5])(C[6]C[6]HH)(Br)(H){1|C<4>,3|C<3>,4|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	108.0830	0.000	1	108.0830	0.000	1	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[6,6a]O[5]2)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[6,6a]O[5]2)(C[6]C[6]HH)(Br)(H){2|C<3>,2|C<4>,2|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	109.2990	0.000	1	109.2990	0.000	1	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]C[6]N[5]2)(C[6]C[6]BrH)(Br)(H){1|Br<1>,2|H<1>,4|C<3>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	105.8735	0.046	2	105.8735	0.002	2	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]BrH)(Br)(H){1|O<2>,2|C<4>,3|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	109.3335	0.066	2	109.3335	0.004	2	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[5,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[5,6]O[5,6]C[5]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	C[6](C[5,6]O[5,6]C[5]H)(C[6]C[6]HH)(Br)(H){2|C<4>,4|H<1>}	Br(C[6]C[5,6]C[6]H)	H(C[6]C[5,6]C[6]Br)	108.6740	0.000	1	108.6740	0.000	1	107.7871	2.453	24	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	C[6](C[6,6]C[5,6,6]C[6]O)(C[6]C[6]HH)(Br)(H){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	107.4220	0.000	1	107.4220	0.000	1	107.6696	0.402	16	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(Br)(H){1|O<2>,3|C<4>,4|H<1>}	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	107.3520	0.000	1	107.3520	0.000	1	107.6696	0.402	16	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(Br)(H)	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(Br)(H){4|C<4>,4|H<1>}	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	109.1460	0.000	1	109.1460	0.000	1	107.6696	0.402	16	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]BrC)(Br)(H)	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[6]BrC)(Br)(H){2|H<1>,4|C<4>}	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	107.5900	0.000	1	107.5900	0.000	1	107.6696	0.402	16	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	C[6](C[6,6]C[6]O[6]2)(C[6]C[6]HH)(Br)(H){1|C<3>,3|C<4>,3|H<1>}	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	107.8100	0.000	1	107.8100	0.000	1	107.6696	0.402	16	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	C[6](C[6,6]O[6,6]C[6]H)(C[6]C[6]HH)(Br)(H){2|C<4>,4|H<1>}	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	107.3045	0.261	2	107.3045	0.068	2	107.6696	0.402	16	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H){1|Br<1>,2|C<4>,4|H<1>}	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	107.8738	0.906	4	107.6428	0.415	9	107.6696	0.402	16	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6,6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	C[6](C[6,6]Se[6,6]C[6]H)(C[6]C[6]HH)(Br)(H){2|C<4>,4|H<1>}	Br(C[6]C[6,6]C[6]H)	H(C[6]C[6,6]C[6]Br)	107.4580	0.345	5	107.6428	0.415	9	107.6696	0.402	16	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[3,6]HO)(C[6]C[6]HO)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[3,6]HO)(C[6]C[6]HO)(Br)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	104.5625	1.006	2	104.5625	1.012	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]BrC)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[5,6]BrC)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.2150	0.000	1	108.2150	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[5,6]BrH)(C[6]C[5,6]HH)(Br)(H){1|C<3>,1|O<2>,3|C<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.3305	0.033	2	107.3305	0.001	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]BrH)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[5,6]BrH)(C[6]C[6]BrH)(Br)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.1090	0.362	2	108.1090	0.131	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]CO)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[5,6]C[6a]H)(C[6]O[6]CO)(Br)(H){1|H<1>,2|C<3>,2|C<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.5080	0.198	2	108.5080	0.039	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.6500	0.000	1	107.3044	0.091	16	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	106.9440	0.000	1	107.3044	0.091	16	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.3841	0.329	9	107.3044	0.091	16	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.1638	0.157	5	107.3044	0.091	16	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HO)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]CC)(C[6]C[6]HO)(Br)(H){1|C<4>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.0567	0.764	4	107.0567	0.584	4	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]HH)(Br)(H){1|C<4>,1|S<4>,4|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.8710	0.000	2	108.8710	0.000	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]CO)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]CO)(Br)(H){2|C<4>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.0020	0.000	1	108.0020	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.2440	0.000	1	108.3053	0.489	7	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){1|H<1>,2|C<4>,2|O<2>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.7550	0.000	1	108.3053	0.489	7	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){1|O<2>,4|C<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.2823	0.938	4	108.3053	0.489	7	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.0090	0.000	1	108.3053	0.489	7	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6]HH)(C[6]O[6]CC)(Br)(H){2|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.7055	0.127	2	107.7055	0.016	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]BrH)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]BrH)(C[6]C[6]BrH)(Br)(H){1|Br<1>,1|H<1>,2|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	104.6205	2.780	2	104.6205	7.726	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]HH)(C[6]O[6]CC)(Br)(H){2|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.5425	0.282	2	107.5425	0.080	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(Br)(H){2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.3850	0.000	1	108.3850	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[5,6]HO)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]HO)(C[6]C[5,6]HO)(Br)(H){1|C<4>,1|O<2>,2|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	104.2790	0.000	1	104.2790	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H){1|H<1>,1|O<1>,2|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.7190	0.338	2	107.3018	2.134	6	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]HO)(C[6]C[6]BrH)(Br)(H){1|H<1>,1|O<2>,2|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	106.5932	1.229	4	107.3018	2.134	6	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(Br)(H){1|H<1>,1|O<2>,2|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.8210	0.274	2	108.8210	0.075	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(Br)(H){2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.6952	0.339	6	108.6952	0.115	6	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6,6a]HO)(C[6]O[6]CC)(Br)(H){2|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.3643	0.223	3	108.3643	0.050	3	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]2C)(C[6]O[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]2C)(C[6]O[6]HH)(Br)(H){2|C<4>,2|H<1>,2|O<2>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.2240	0.000	1	108.2240	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]BrH)(C[6]C[6]2H)(Br)(H){1|Br<1>,1|C<2>,2|H<1>,3|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.9750	0.000	1	107.9750	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.8307	0.212	3	108.0026	2.604	7	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|N<2>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.5360	0.000	1	108.0026	2.604	7	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|N<3>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.8830	0.000	1	108.0026	2.604	7	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){1|O<2>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	104.4350	0.000	1	108.0026	2.604	7	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]BrH)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.6720	0.000	1	108.0026	2.604	7	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]BrH)2(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]BrH)2(Br)(H){1|C<3>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	109.0100	0.000	1	109.0100	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.8290	0.000	1	107.3900	0.241	4	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(Br)(H){2|C<4>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.2437	0.483	3	107.3900	0.241	4	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.9685	0.156	2	107.9685	0.024	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]ClC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.3343	0.470	3	108.3343	0.221	3	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(Br)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.5685	0.469	2	108.5685	0.220	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(Br)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.7623	0.127	6	108.7623	0.016	6	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(Br)(H){1|H<1>,1|S<4>,2|C<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.0700	0.263	2	108.0700	0.069	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(Br)(H){1|C<3>,1|C<4>,1|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.8280	0.000	1	107.8280	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H){1|C<3>,1|C<4>,1|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.9820	0.000	1	108.8420	0.039	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(Br)(H){1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.7020	0.000	1	108.8420	0.039	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HH)2(Br)(H){1|C<3>,1|N<3>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	109.5090	0.000	1	108.3897	1.831	3	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HH)2(Br)(H){1|C<4>,4|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	106.8860	0.000	1	108.3897	1.831	3	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HH)2(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HH)2(Br)(H){1|O<2>,4|C<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.7740	0.000	1	108.3897	1.831	3	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HN)2(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HN)2(Br)(H){1|C<3>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.0640	0.000	1	107.0640	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]O[6]CH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(Br)(H){1|C<4>,1|H<1>,1|O<2>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	109.3090	0.000	1	109.3090	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]HO)2(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]HO)2(Br)(H){1|C<3>,1|N<2>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	103.6385	2.275	2	103.6385	5.175	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]N[5]H)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.6810	0.000	1	108.6810	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(Br)(H){3|C<3>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	105.0340	0.000	1	105.0340	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6]O[6]H)(C[6]C[6]BrH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6]O[6]H)(C[6]C[6]BrH)(Br)(H){3|C<4>,3|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	103.0260	0.000	1	103.0260	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]O[6]CO)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]CO)(Br)(H){1|C<4>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.8885	0.336	2	108.8885	0.113	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.9860	0.000	1	107.9470	0.017	3	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(Br)(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.9275	0.180	2	107.9470	0.017	3	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(Br)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.9400	0.000	1	107.9400	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]O[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6a]N[6]H)(C[6]O[6]HH)(Br)(H){1|S<4>,3|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	109.0667	0.228	4	109.0667	0.052	4	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.6400	0.000	1	107.9115	0.147	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6a]O[6]C)(C[6]C[6]HH)(Br)(H){1|C<4>,1|H<1>,3|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.1830	0.000	1	107.9115	0.147	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(Br)(H){2|H<1>,3|C<3>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	109.3505	0.356	2	109.3505	0.127	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6]CH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]C[6a]O[6]O)(C[6]C[6,6]CH)(Br)(H){1|H<1>,2|C<3>,2|C<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.1725	0.033	2	108.1725	0.001	2	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[4,6]HH)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]N[4,6]HH)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.8430	0.000	1	108.8430	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[5]O[6]H)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]N[5]O[6]H)(C[6]C[6]HH)(Br)(H){1|C<3>,2|C<4>,2|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	109.1710	0.000	1	109.1710	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(Br)(H){1|C<3>,1|S<4>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	108.7460	0.259	7	108.7460	0.067	7	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	951	0:SP3_SP-NON_SP-NON	C[6]	Br	H	4:4:1:1:	4:	4:	C[6]-4:C[6]-4:Br-1:H-1:	C[6]-4:	C[6]-4:	C[6](C[6]S[6]ClC)(C[6]C[6]HH)(Br)(H)	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	C[6](C[6]S[6]ClC)(C[6]C[6]HH)(Br)(H){1|C<3>,1|C<4>,1|H<1>}	Br(C[6]C[6]2H)	H(C[6]C[6]2Br)	107.7720	0.000	1	107.7720	0.000	1	107.8612	1.787	132	107.8087	1.814	182	107.8030	2.209	243	107.7824	2.155	267
466	924	956	0:SP3_SP-NON_SP2	C[6]	Br	N	4:4:3:1:	4:	4:1:1:	C[6]-4:C[6]-4:N-3:Br-1:	C[6]-4:	C[6]-4:O-1:O-1:	C[6](C[6]C[5]O[6]H)(C[6]C[6,6a]HO)(NOO)(Br)	Br(C[6]C[6]2N)	N(C[6]C[6]2Br)(O)2	C[6](C[6]C[5]O[6]H)(C[6]C[6,6a]HO)(NOO)(Br){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	Br(C[6]C[6]2N)	N(C[6]C[6]2Br)(O)2	109.1790	0.000	1	109.1790	0.000	1	107.8655	3.451	2	107.8655	3.451	2	107.8655	3.451	2	107.8655	3.451	2
466	924	956	0:SP3_SP-NON_SP2	C[6]	Br	N	4:4:3:1:	4:	4:1:1:	C[6]-4:C[6]-4:N-3:Br-1:	C[6]-4:	C[6]-4:O-1:O-1:	C[6](C[6]O[6]HH)2(NOO)(Br)	Br(C[6]C[6]2N)	N(C[6]C[6]2Br)(O)2	C[6](C[6]O[6]HH)2(NOO)(Br){1|P<4>}	Br(C[6]C[6]2N)	N(C[6]C[6]2Br)(O)2	106.5520	0.000	1	106.5520	0.000	1	107.8655	3.451	2	107.8655	3.451	2	107.8655	3.451	2	107.8655	3.451	2
466	924	961	0:SP3_SP-NON_SP3	C[6]	Br	S[6]	3:4:1:1:	4:	3:4:1:1:	C[6]-3:S[6]-4:Br-1:Br-1:	C[6]-4:	N[6]-3:C[6]-4:O-1:O-1:	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2	Br(C[6]C[6]S[6]Br)	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2	C[6](C[6]C[6,6a]O)(S[6]N[6]OO)(Br)2{1|C<4>,2|C<3>}	Br(C[6]C[6]S[6]Br)	S[6](N[6]C[6,6a]C)(C[6]C[6]Br2)(O)2{1|O<1>,2|C<3>}	109.5727	1.416	4	109.5727	2.005	4	109.5727	2.005	4	109.5727	2.005	4	108.9530	4.482	8	108.9530	4.482	8
466	924	961	0:SP3_SP-NON_SP3	C[6]	Br	S[6]	4:4:1:1:	4:	4:4:1:1:	S[6]-4:S[6]-4:Br-1:Br-1:	C[6]-4:	C[6]-4:C[6]-4:O-1:O-1:	C[6](S[6]C[6]OO)2(Br)2	Br(C[6]S[6]2Br)	S[6](C[6]S[6]Br2)(C[6]C[6]FF)(O)2	C[6](S[6]C[6]OO)2(Br)2{1|C<4>,4|F<1>}	Br(C[6]S[6]2Br)	S[6](C[6]S[6]Br2)(C[6]C[6]FF)(O)2{1|C<4>,2|F<1>,2|O<1>}	108.3333	2.726	4	108.3333	7.429	4	108.3333	7.429	4	108.3333	7.429	4	108.9530	4.482	8	108.9530	4.482	8
466	924	983	0:SP3_SP-NON_SP1	C[6]	Br	C	4:4:2:1:	4:	4:1:	C[6]-4:C[6]-4:C-2:Br-1:	C[6]-4:	C[6]-4:N-1:	C[6](C[6]C[6]HH)2(CN)(Br)	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(N)	C[6](C[6]C[6]HH)2(CN)(Br){1|C<4>,4|H<1>}	Br(C[6]C[6]2C)	C(C[6]C[6]2Br)(N)	105.2230	0.000	1	105.2230	0.000	1	105.2230	0.000	1	105.2230	0.000	1	105.2230	0.000	1	105.2230	0.000	1
466	927	951	0:SP3_SP-NON_SP2	C[6]	B[6a]	H	4:3:4:1:	4:2:2:	4:	C[6]-4:B[6a]-3:C[6]-4:H-1:	C[6]-4:O[6a]-2:O[6a]-2:	C[6]-4:	C[6](C[6]C[3,6]CH)(B[6a]O[6a]2)(C[6]C[6]CH)(H)	B[6a](C[6]C[6]2H)(O[6a]B[6a])2	H(C[6]B[6a]C[6]2)	C[6](C[6]C[3,6]CH)(B[6a]O[6a]2)(C[6]C[6]CH)(H){2|B<3>,2|H<1>,3|C<4>}	B[6a](C[6]C[6]2H)(O[6a]B[6a])2{1|O<2>,2|H<1>,6|C<4>}	H(C[6]B[6a]C[6]2)	106.8027	0.793	3	106.8027	0.629	3	106.8027	0.629	3	106.8027	0.629	3	106.8027	0.629	3	106.8027	0.629	3
466	930	930	0:SP3_SP2_SP2	C[6,6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)2	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)2{1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	106.5980	0.000	1	106.5980	0.000	1	105.2277	6.844	3	105.2277	6.844	3	105.0800	4.650	4	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6,6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(COO)2	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	104.5425	3.297	2	104.5425	10.872	2	105.2277	6.844	3	105.2277	6.844	3	105.0800	4.650	4	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6,6]	C	C	4:4:3:3:	4:3:1:	4:2:1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C[6,6]-4:N-3:O-1:	C[6,6]-4:O-2:O-1:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO)	C(C[6,6]C[3x6]C[6,6]C)(NC[6a]H)(O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO){1|C<4>,2|C<3>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]C)(NC[6a]H)(O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	104.6370	0.000	1	104.6370	0.000	1	104.6370	0.000	1	104.6370	0.000	1	105.0800	4.650	4	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	2:4:3:3:	4:2:1:	4:2:1:	O[6]-2:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](O[6]C[6,6a])(C[6]N[6]CH)(COO)2	C(C[6]C[6]O[6]C)(OC)(O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]N[6]CH)(COO)2{1|S<4>,2|C<3>}	C(C[6]C[6]O[6]C)(OC)(O)	C(C[6]C[6]O[6]C)(OC)(O)	106.6760	0.000	1	106.6760	0.000	1	106.6760	0.000	1	106.6760	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	2:4:3:3:	4:2:1:	4:3:1:	O[6]-2:C[6]-4:C-3:C-3:	C[6]-4:N-2:O-1:	C[6]-4:N-3:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2	C(C[6]C[6]O[6]C)(NC[6a])(O)	C(C[6]C[6]O[6]C)(NCH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2{2|C<3>,2|C<4>}	C(C[6]C[6]O[6]C)(NC[6a])(O)	C(C[6]C[6]O[6]C)(NCH)(O)	107.0605	0.548	2	107.0605	0.300	2	107.0605	0.300	2	107.0605	0.300	2	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	2:4:3:3:	4:3:1:	4:3:1:	O[6]-2:C[6]-4:C-3:C-3:	C[6]-4:N-3:O-1:	C[6]-4:N-3:O-1:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2	C(C[6]C[6]O[6]C)(NC[6a]H)(O)	C(C[6]C[6]O[6]C)(NCH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2{2|C<3>,2|C<4>}	C(C[6]C[6]O[6]C)(NC[6a]H)(O)	C(C[6]C[6]O[6]C)(NCH)(O)	108.8130	0.000	1	108.8130	0.000	1	108.8130	0.000	1	108.8130	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:3:3:3:	4:2:1:	4:2:1:	C[5,6]-3:C[6,6a]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(COO)2	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(COO)2{1|H<1>,2|C<4>,4|C<3>}	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	104.6900	0.000	1	104.6900	0.000	1	104.6900	0.000	1	107.0987	4.363	3	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:3:3:3:	4:2:1:	4:2:1:	C[5a,6]-3:C[6]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(COO)2	C(C[6]C[5a,6]C[6]C)(OC)(O)	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(COO)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>}	C(C[6]C[5a,6]C[6]C)(OC)(O)	C(C[6]C[5a,6]C[6]C)(OC)(O)	108.1940	0.000	1	108.1940	0.000	1	108.1940	0.000	1	107.0987	4.363	3	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:3:3:3:	4:2:1:	4:2:1:	C[6,6a]-3:N[6]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(COO)2	C(C[6]C[6,6a]N[6]C)(OC)(O)	C(C[6]C[6,6a]N[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(COO)2{1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6,6a]N[6]C)(OC)(O)	C(C[6]C[6,6a]N[6]C)(OC)(O)	108.4120	0.000	1	108.4120	0.000	1	108.4120	0.000	1	107.0987	4.363	3	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:3:3:3:	4:3:1:	4:3:1:	N[6]-3:N[6]-3:C-3:C-3:	C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6](N[6]C[6a]C[6])2(CCH)2	C(C[6]N[6]2C)(CCH)(H)	C(C[6]N[6]2C)(CCH)(H)	C[6](N[6]C[6a]C[6])2(CCH)2{1|C<4>,2|O<1>,4|C<3>}	C(C[6]N[6]2C)(CCH)(H)	C(C[6]N[6]2C)(CCH)(H)	112.3370	0.000	1	112.3370	0.000	1	112.3370	0.000	1	112.3370	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:3:3:3:	4:3:3:	4:3:3:	C[6]-3:C[6]-3:C-3:C-3:	C[6]-4:C-3:C-3:	C[6]-4:C-3:C-3:	C[6](C[6]C[6]H)(C[6]C[6]O)(CCC)2	C(C[6]C[6]2C)(CIrC)(COO)	C(C[6]C[6]2C)(CIrC)(COO)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCC)2{1|C<3>,2|H<1>}	C(C[6]C[6]2C)(CIrC)(COO)	C(C[6]C[6]2C)(CIrC)(COO)	108.2890	0.000	2	108.2890	0.000	2	108.2890	0.000	2	108.2890	0.000	2	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:3:3:3:	4:4:1:	4:2:1:	C[6]-3:C[6]-3:C-3:C-3:	C[6]-4:C-4:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]C)2(CCO)(COO)	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]C)2(CCO)(COO){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(OC)(O)	104.7380	0.000	1	104.7380	0.000	1	104.7380	0.000	1	104.7380	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[5,6]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,5,6]C[5])(C[6]C[6]HH)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	108.1645	0.235	2	108.1645	0.055	2	108.7293	0.467	4	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[5,6]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	109.4820	0.000	1	109.4820	0.000	1	108.7293	0.467	4	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[5,6]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	109.1060	0.000	1	109.1060	0.000	1	108.7293	0.467	4	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[5a,6]-3:C[6,6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(COO)2	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(COO)2{1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	109.2570	0.000	1	109.2570	0.000	1	109.2570	0.000	1	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[5a,6]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)2	C(C[6]C[5a,6]C[6]C)(OC)(O)	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[5a,6]C[6]C)(OC)(O)	C(C[6]C[5a,6]C[6]C)(OC)(O)	107.3880	0.000	1	107.3880	0.000	1	107.3880	0.000	1	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6,6]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(COO)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	110.2570	0.000	1	110.2570	0.000	1	109.7600	0.494	2	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6,6]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(COO)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(COO)2{1|O<1>,2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	109.2630	0.000	1	109.2630	0.000	1	109.7600	0.494	2	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO)2{1|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	110.2340	0.000	1	110.2340	0.000	1	107.6073	2.595	7	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)2{1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	106.4915	0.733	2	106.4915	0.538	2	107.6073	2.595	7	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)2{2|H<1>,5|C<3>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	107.8137	1.498	3	107.8137	2.243	3	107.6073	2.595	7	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)2	C(C[6]C[6,6a]C[6]C)(OC)(O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)2{1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(C[6]C[6,6a]C[6]C)(OC)(O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	106.5930	0.000	1	106.5930	0.000	1	107.6073	2.595	7	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO)2{1|C<3>,4|C<4>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	104.3870	0.000	1	104.3870	0.000	1	106.9445	4.978	4	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.9830	0.000	1	107.9830	0.000	1	106.9445	4.978	4	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	C[6]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.7040	2.482	2	107.7040	6.160	2	106.9445	4.978	4	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:2:1:	4:2:1:	N[6]-3:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6]N[6]C)(OC)(O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)2{1|H<1>,3|C<3>}	C(C[6]C[6]N[6]C)(OC)(O)	C(C[6]C[6]N[6]C)(OC)(O)	107.3210	0.372	2	107.3210	0.138	2	107.3210	0.138	2	107.9406	2.460	21	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	3:4:3:3:	4:3:3:	4:4:1:	C[6]-3:C[6]-4:C-3:C-3:	C[6]-4:C-3:C-3:	C[6]-4:C-4:O-1:	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CCC)(CCO)	C(C[6]C[6]2C)(CCO)(CHH)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CCC)(CCO){2|C<3>}	C(C[6]C[6]2C)(CCO)(CHH)	C(C[6]C[6]2C)(CH3)(O)	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:2:3:3:	4:2:1:	4:2:1:	C[6,6]-4:O[6]-2:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(COO)2	C(C[6]C[6,6]O[6]C)(OC)(O)	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(COO)2{1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6]C[6,6]O[6]C)(OC)(O)	C(C[6]C[6,6]O[6]C)(OC)(O)	110.0550	0.000	1	110.0550	0.000	1	109.6780	0.284	2	108.7385	4.320	6	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:2:3:3:	4:2:1:	4:2:1:	C[6,6]-4:O[6]-2:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6]2S[6])(O[6]C[6,6a])(COO)2	C(C[6]C[6,6]O[6]C)(OC)(O)	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6]2S[6])(O[6]C[6,6a])(COO)2{1|H<1>,1|O<1>,4|C<3>}	C(C[6]C[6,6]O[6]C)(OC)(O)	C(C[6]C[6,6]O[6]C)(OC)(O)	109.3010	0.000	1	109.3010	0.000	1	109.6780	0.284	2	108.7385	4.320	6	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:2:3:3:	4:2:1:	4:2:1:	C[6]-4:N[6]-2:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2	C(C[6]C[6]N[6]C)(OC)(O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2{1|C<3>,1|H<1>,1|N<3>}	C(C[6]C[6]N[6]C)(OC)(O)	C(C[6]C[6]N[6]C)(OC)(O)	106.3370	0.000	1	106.3370	0.000	1	106.3370	0.000	1	108.7385	4.320	6	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:2:3:3:	4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(O[6]N[6])(COO)2	C(C[6]C[6]O[6]C)(OC)(O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]N[6])(COO)2{1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]O[6]C)(OC)(O)	C(C[6]C[6]O[6]C)(OC)(O)	108.6305	3.635	2	108.6305	13.215	2	108.9127	6.846	3	108.7385	4.320	6	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:2:3:3:	4:2:1:	4:2:1:	C[6]-4:O[6]-2:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(O[6]C[6])(COO)2	C(C[6]C[6]O[6]C)(OC)(O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)2{1|C<3>,3|C<4>}	C(C[6]C[6]O[6]C)(OC)(O)	C(C[6]C[6]O[6]C)(OC)(O)	109.4770	0.000	1	109.4770	0.000	1	108.9127	6.846	3	108.7385	4.320	6	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:2:3:3:	4:3:1:	4:2:1:	C[6]-4:O[6]-2:C-3:C-3:	C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]ClH)(O[6]C[6])(CCH)(COO)	C(C[6]C[6]O[6]C)(CC[6a]H)(H)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]ClH)(O[6]C[6])(CCH)(COO){1|O<1>,2|C<3>}	C(C[6]C[6]O[6]C)(CC[6a]H)(H)	C(C[6]C[6]O[6]C)(OC)(O)	107.6800	0.000	1	107.6800	0.000	1	107.6800	0.000	1	107.6800	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	3:4:1:	4:2:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6a]-3:C[6]-4:H-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]H)(COO)	C(C[6a]C[6a]2)(C[6]C[6]2C)(H)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]H)(COO){2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(H)	C(C[6]C[6]2C)(OH)(O)	110.9590	0.000	1	110.9590	0.000	1	110.9590	0.000	1	110.9590	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:1:1:	4:1:1:	C[6]-4:N[6]-3:C-3:C-3:	C[6]-4:H-1:H-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[6]HH)(N[6]C[6]O)(CHH)2	C(C[6]C[6]N[6]C)(H)2	C(C[6]C[6]N[6]C)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]O)(CHH)2{1|H<1>,1|N<2>,3|C<4>}	C(C[6]C[6]N[6]C)(H)2	C(C[6]C[6]N[6]C)(H)2	109.1900	0.000	1	109.1900	0.000	1	109.1900	0.000	1	109.1900	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)2{1|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.9370	0.000	1	107.9370	0.000	1	105.3598	10.346	4	106.0479	13.407	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]H)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]H)(COO)2{1|C<4>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	108.3340	0.000	1	108.3340	0.000	1	105.3598	10.346	4	106.0479	13.407	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	102.3190	0.000	1	102.3190	0.000	1	105.3598	10.346	4	106.0479	13.407	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	102.8490	0.000	1	102.8490	0.000	1	105.3598	10.346	4	106.0479	13.407	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:2:1:	4:2:1:	C[6]-4:N[6]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[5,6]H)(COO)2	C(C[6]C[6]N[6]C)(OC)(O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[5,6]H)(COO)2{1|N<3>,5|C<3>}	C(C[6]C[6]N[6]C)(OC)(O)	C(C[6]C[6]N[6]C)(OC)(O)	104.0160	0.000	1	104.0160	0.000	1	106.9653	22.492	3	106.0479	13.407	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:2:1:	4:2:1:	C[6]-4:N[6]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)2	C(C[6]C[6]N[6]C)(OC)(O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)2{1|N<2>,2|C<3>}	C(C[6]C[6]N[6]C)(OC)(O)	C(C[6]C[6]N[6]C)(OC)(O)	104.4440	0.000	1	104.4440	0.000	1	106.9653	22.492	3	106.0479	13.407	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:2:1:	4:2:1:	C[6]-4:N[6]-3:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HO)(N[6]C[6]S)(COO)2	C(C[6]C[6]N[6]C)(OC)(O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HO)(N[6]C[6]S)(COO)2{1|C<3>,1|S<2>,3|H<1>}	C(C[6]C[6]N[6]C)(OC)(O)	C(C[6]C[6]N[6]C)(OC)(O)	112.4360	0.000	1	112.4360	0.000	1	106.9653	22.492	3	106.0479	13.407	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:3:1:	4:2:1:	C[6,6]-4:C[6]-3:C-3:C-3:	C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]O)(CCH)(COO)	C(C[6]C[6,6]C[6]C)(CCH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]O)(CCH)(COO){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]C)(CCH)(H)	C(C[6]C[6,6]C[6]C)(OC)(O)	106.2180	0.000	1	106.2180	0.000	1	106.2180	0.000	1	106.2180	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:4:3:	4:4:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:C-4:C-3:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO)	C(C[6]C[6]2C)(CHHO)(CHH)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(CHHO)(CHH)	C(C[6]C[6]2C)(CH3)(O)	111.1480	0.000	1	111.1480	0.000	1	110.0730	2.311	2	110.0730	2.311	2	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:3:3:3:	4:4:3:	4:4:1:	C[6]-4:C[6]-3:C-3:C-3:	C[6]-4:C-4:C-3:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO)	C(C[6]C[6]2C)(CN[5a]HH)(CHH)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(CN[5a]HH)(CHH)	C(C[6]C[6]2C)(CH3)(O)	108.9980	0.000	1	108.9980	0.000	1	110.0730	2.311	2	110.0730	2.311	2	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH){1|C<2>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C(C[6]C[6]2C)(CHH)(H)	109.3350	0.000	1	109.3350	0.000	1	103.4067	26.608	3	103.4067	26.608	3	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){1|C<3>,1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C(C[6]C[6]2C)(CHH)(H)	100.9420	0.000	1	100.4426	0.499	2	103.4067	26.608	3	103.4067	26.608	3	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	3:4:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C-3:H-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C(C[6]C[6]2C)(CHH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C(C[6]C[6]2C)(CHH)(H)	99.9432	0.000	1	100.4426	0.499	2	103.4067	26.608	3	103.4067	26.608	3	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:1:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:H-1:H-1:	C[6](C[6]C[5,6]HH)2(CHH)(COO)	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(H)2	C[6](C[6]C[5,6]HH)2(CHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(H)2	114.2230	0.000	1	114.2230	0.000	1	114.2230	0.000	1	114.2230	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[4x6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]HH)(COO)2	C(C[6]C[4x6]C[6]C)(OC)(O)	C(C[6]C[4x6]C[6]C)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[4x6]C[6]C)(OC)(O)	C(C[6]C[4x6]C[6]C)(OC)(O)	110.3620	0.000	1	110.3620	0.000	1	110.3620	0.000	1	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	105.8670	0.000	1	105.8670	0.000	1	106.7219	3.589	14	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	105.3790	0.000	1	105.3790	0.000	1	106.7219	3.589	14	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]HH)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]HH)(COO)2{1|H<1>,2|C<3>,4|C<4>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	103.5915	0.463	2	103.5915	0.215	2	106.7219	3.589	14	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)2{1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	109.4070	0.000	1	109.4070	0.000	1	106.7219	3.589	14	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	109.8210	0.000	1	107.3337	4.743	3	106.7219	3.589	14	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2{1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	106.0900	0.454	2	107.3337	4.743	3	106.7219	3.589	14	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[5,6]HH)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[5,6]HH)(COO)2{1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	107.0200	0.000	1	107.0200	0.000	1	106.7219	3.589	14	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[5,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[5,6]C[6]C)(OC)(O)	C(C[6]C[5,6]C[6]C)(OC)(O)	107.4500	0.968	5	107.4500	0.937	5	106.7219	3.589	14	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HO)(COO)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HO)(COO)2{1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	106.6080	0.000	1	106.6080	0.000	1	107.0752	2.801	11	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	105.2060	2.759	2	105.2060	7.613	2	107.0752	2.801	11	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	106.5060	0.000	1	106.5060	0.000	1	107.0752	2.801	11	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)2{1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	107.6960	0.000	1	107.6960	0.000	1	107.0752	2.801	11	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C(C[6]C[6,6]C[6]C)(OC)(O)	C(C[6]C[6,6]C[6]C)(OC)(O)	107.7675	1.386	6	107.7675	1.920	6	107.0752	2.801	11	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:N-2:H-1:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]HH)2(CHN)2	C(C[6]C[6]2C)(NC[6a])(H)	C(C[6]C[6]2C)(NC[6a])(H)	C[6](C[6]C[6]HH)2(CHN)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(NC[6a])(H)	C(C[6]C[6]2C)(NC[6a])(H)	108.0040	0.000	1	108.0040	0.000	1	108.0040	0.000	1	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|P<4>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	105.3030	0.000	1	106.5020	0.876	4	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.2140	0.000	1	106.5020	0.876	4	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.2110	0.000	1	106.5020	0.876	4	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|H<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.2800	0.000	1	106.5020	0.876	4	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.5595	2.085	2	106.5595	4.348	2	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)2{1|H<1>,5|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	105.9130	0.000	1	105.9130	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]HH)(COO)2{1|O<2>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.6760	0.000	1	106.6760	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2{3|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	109.2343	1.475	3	109.2343	2.176	3	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.7910	0.000	1	106.2940	0.310	3	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2{1|O<2>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.0455	0.499	2	106.2940	0.310	3	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	110.9840	0.000	1	111.4440	0.423	2	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	111.9040	0.000	1	111.4440	0.423	2	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	109.2435	4.656	2	107.9282	11.322	4	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	108.2510	0.000	1	107.9282	11.322	4	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	104.9750	0.000	1	107.9282	11.322	4	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.9467	1.085	3	107.1880	2.035	5	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	105.1930	0.000	1	107.1880	2.035	5	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,3|C<4>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.9070	0.000	1	107.1880	2.035	5	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)(COO)2{4|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.6280	0.000	1	107.6280	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)2{1|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	108.5925	3.692	2	108.5925	13.629	2	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|C<2>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.1050	0.000	1	105.4017	2.220	3	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|C<4>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	104.3410	0.000	1	105.4017	2.220	3	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|O<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	104.7590	0.000	1	105.4017	2.220	3	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6,6a]HH)(C[6]N[6]CH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]CH)(COO)2{1|S<4>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	108.4480	0.000	1	108.4480	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2{1|C<3>,1|S<2>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	105.6120	0.000	1	105.6120	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)2(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)2(COO)2{1|C<4>,2|C<2>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	104.7440	0.000	1	104.7440	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)2{1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	109.0050	0.000	1	109.0050	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,1|O<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	108.4590	0.000	1	107.5950	1.132	9	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.5300	0.000	1	107.5950	1.132	9	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.5010	0.000	1	107.5950	1.132	9	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.3680	0.000	1	107.5950	1.132	9	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.2180	0.000	1	107.5950	1.132	9	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|H<1>,1|S<4>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	108.1780	0.000	1	107.5950	1.132	9	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|H<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	108.0080	0.000	1	107.5950	1.132	9	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|O<1>,2|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.5900	0.000	1	107.5950	1.132	9	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{3|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	109.5030	0.000	1	107.5950	1.132	9	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]HH)2(COO)2	C(C[6]C[6]2C)(OH)(O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2C)(OH)(O)	C(C[6]C[6]2C)(OH)(O)	106.5440	0.000	1	106.5440	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2{2|H<1>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.6100	0.000	1	107.6100	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)2{3|C<3>,4|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	109.2530	0.000	1	109.2530	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.6790	0.000	1	108.1518	5.289	6	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	104.8110	0.000	1	108.1518	5.289	6	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	110.6520	0.344	2	108.1518	5.289	6	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	108.0585	0.692	2	108.1518	5.289	6	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)2{1|C<4>,2|H<1>,5|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.3230	0.000	1	107.3230	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	105.5850	0.000	1	105.5850	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]HH)(COO)2{1|H<1>,2|C<3>,3|C<4>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.5800	0.000	1	106.5800	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.4038	0.972	4	106.4038	0.945	4	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(COO)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	107.7305	1.227	2	107.7305	1.505	2	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:2:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:O-2:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)2	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)2{1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6]2C)(OC)(O)	C(C[6]C[6]2C)(OC)(O)	106.9440	0.000	1	106.9440	0.000	1	107.3944	3.430	63	107.2906	3.405	90	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:3:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:N-3:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO)	C(C[6]C[6]2C)(NCC)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2C)(NCC)(O)	C(C[6]C[6]2C)(OC)(O)	105.2260	0.000	1	105.2260	0.000	1	105.2260	0.000	1	105.2260	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:N-3:O-1:	C[6]-4:N-3:O-1:	C[6](C[6]C[6,6a]HH)2(CNO)2	C(C[6]C[6]2C)(NHH)(O)	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6,6a]HH)2(CNO)2{3|C<3>}	C(C[6]C[6]2C)(NHH)(O)	C(C[6]C[6]2C)(NHH)(O)	106.1040	0.000	1	106.1040	0.000	1	106.1040	0.000	1	106.1040	0.000	1	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C-4:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO)	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(OC)(O)	106.8280	0.000	1	106.8280	0.000	1	107.7177	1.113	3	107.7177	1.113	3	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:4:1:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C-4:O-1:	C[6]-4:O-2:O-1:	C[6](C[6]C[6a]C[6]H)2(CCO)(COO)	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO){2|H<1>,6|C<3>}	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(OC)(O)	108.1625	1.019	2	108.1625	1.038	2	107.7177	1.113	3	107.7177	1.113	3	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C-4:O-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]2H)2(CCO)2	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]2H)2(CCO)2{2|C<3>,4|C<4>,4|H<1>}	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(CH3)(O)	105.3580	0.000	1	105.3580	0.000	1	105.8404	1.256	7	105.8404	1.256	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C-4:O-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCO)2	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCO)2{1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(CH3)(O)	107.0690	0.000	1	107.0690	0.000	1	105.8404	1.256	7	105.8404	1.256	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C-4:O-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)2(CCO)2	C(C[6]C[6]2C)(CCHH)(O)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]HH)2(CCO)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(CCHH)(O)	C(C[6]C[6]2C)(CCHH)(O)	103.9930	0.000	1	103.9930	0.000	1	105.8404	1.256	7	105.8404	1.256	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C-4:O-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6]HH)2(CCO)2	C(C[6]C[6]2C)(CCHH)(O)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)2(CCO)2{1|C<4>,4|H<1>}	C(C[6]C[6]2C)(CCHH)(O)	C(C[6]C[6]2C)(CH3)(O)	105.8693	0.821	3	105.8693	0.674	3	105.8404	1.256	7	105.8404	1.256	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:4:1:	4:4:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C-4:O-1:	C[6]-4:C-4:O-1:	C[6](C[6]C[6a]C[6]H)2(CCO)2	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)2{2|H<1>,6|C<3>}	C(C[6]C[6]2C)(CH3)(O)	C(C[6]C[6]2C)(CH3)(O)	106.8550	0.000	1	106.8550	0.000	1	105.8404	1.256	7	105.8404	1.256	7	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:4:2:	4:2:1:	C[6,6]-4:C[6]-4:C-3:C-3:	C[6]-4:C-4:N-2:	C[6]-4:O-2:O-1:	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO)	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	C(C[6]C[6,6]C[6]C)(OC)(O)	105.3140	0.000	1	105.3140	0.000	1	105.3140	0.000	1	105.8800	0.641	2	107.3752	4.855	160	107.3192	4.947	164
466	930	930	0:SP3_SP2_SP2	C[6]	C	C	4:4:3:3:	4:4:2:	4:2:1:	C[6]-4:C[6]-4:C-3:C-3:	C[6]-4:C-4:N-2:	C[6]-4:N-2:H-1:	C[6](C[6]C[6]HH)2(CCN)(CHN)	C(C[6]C[6]2C)(CC[6a]2H)(NC)	C(C[6]C[6]2C)(NC[6a])(H)	C[6](C[6]C[6]HH)2(CCN)(CHN){1|C<4>,4|H<1>}	C(C[6]C[6]2C)(CC[6a]2H)(NC)	C(C[6]C[6]2C)(NC[6a])(H)	106.4460	0.000	1	106.4460	0.000	1	106.4460	0.000	1	105.8800	0.641	2	107.3752	4.855	160	107.3192	4.947	164
466	930	941	0:SP3_SP2_SP2	C[6]	C	N	4:2:3:2:	4:2:1:	4:2:	C[6]-4:O[6]-2:C-3:N-2:	C[6]-4:O-2:O-1:	C[6]-4:N-2:	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	C(C[6]C[6]O[6]N)(OC)(O)	N(C[6]C[6]O[6]C)(NN)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|N<2>,2|C<4>,2|H<1>}	C(C[6]C[6]O[6]N)(OC)(O)	N(C[6]C[6]O[6]C)(NN)	109.6690	0.000	1	106.5307	9.216	3	106.5307	9.216	3	106.5307	9.216	3	108.1551	8.753	9	108.1551	8.753	9
466	930	941	0:SP3_SP2_SP2	C[6]	C	N	4:2:3:2:	4:2:1:	4:2:	C[6]-4:O[6]-2:C-3:N-2:	C[6]-4:O-2:O-1:	C[6]-4:N-2:	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	C(C[6]C[6]O[6]N)(OC)(O)	N(C[6]C[6]O[6]C)(NN)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]O[6]N)(OC)(O)	N(C[6]C[6]O[6]C)(NN)	104.9615	1.913	2	106.5307	9.216	3	106.5307	9.216	3	106.5307	9.216	3	108.1551	8.753	9	108.1551	8.753	9
466	930	941	0:SP3_SP2_SP2	C[6]	C	N	4:4:3:2:	4:1:1:	4:2:	C[5,6]-4:C[6]-4:C-3:N-2:	C[6]-4:H-1:O-1:	C[6]-4:N-2:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(CHO)(NN)	C(C[6]C[5,6]C[6]N)(H)(O)	N(C[6]C[5,6]C[6]C)(NN)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(CHO)(NN){2|C<4>,2|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]N)(H)(O)	N(C[6]C[5,6]C[6]C)(NN)	111.3240	0.000	1	111.3240	0.000	1	111.3240	0.000	1	111.3240	0.000	1	108.1551	8.753	9	108.1551	8.753	9
466	930	941	0:SP3_SP2_SP2	C[6]	C	N	4:4:3:2:	4:2:1:	4:1:	C[5,6]-4:C[6]-4:C-3:N-2:	C[6]-4:O-2:O-1:	C[6]-4:C-1:	C[6](C[5,6]C[6]S[5]2)(C[6]C[6a]C[6]H)(COO)(NC)	C(C[6]C[5,6]C[6]N)(OC)(O)	N(C[6]C[5,6]C[6]C)(C)	C[6](C[5,6]C[6]S[5]2)(C[6]C[6a]C[6]H)(COO)(NC){2|C<4>,2|H<1>,4|C<3>}	C(C[6]C[5,6]C[6]N)(OC)(O)	N(C[6]C[5,6]C[6]C)(C)	105.6540	0.000	1	105.6540	0.000	1	105.6540	0.000	1	106.4317	0.454	3	108.1551	8.753	9	108.1551	8.753	9
466	930	941	0:SP3_SP2_SP2	C[6]	C	N	4:4:3:2:	4:2:1:	4:1:	C[6]-4:C[6]-4:C-3:N-2:	C[6]-4:O-2:O-1:	C[6]-4:C-1:	C[6](C[6]C[6a]C[6]H)2(COO)(NC)	C(C[6]C[6]2N)(OC)(O)	N(C[6]C[6]2C)(C)	C[6](C[6]C[6a]C[6]H)2(COO)(NC){4|H<1>,5|C<3>}	C(C[6]C[6]2N)(OC)(O)	N(C[6]C[6]2C)(C)	106.8205	0.036	2	106.8205	0.001	2	106.8205	0.001	2	106.4317	0.454	3	108.1551	8.753	9	108.1551	8.753	9
466	930	941	0:SP3_SP2_SP2	C[6]	C	N	4:4:3:2:	4:2:1:	4:4:	C[6]-4:C[6]-4:C-3:N-2:	C[6]-4:O-2:O-1:	C[6]-4:S-4:	C[6](C[6]C[6]HH)2(COO)(NS)	C(C[6]C[6]2N)(OC)(O)	N(C[6]C[6]2C)(SC[6a]OO)	C[6](C[6]C[6]HH)2(COO)(NS){1|C<3>,3|H<1>}	C(C[6]C[6]2N)(OC)(O)	N(C[6]C[6]2C)(SC[6a]OO)	111.8940	0.000	1	111.8940	0.000	1	111.8940	0.000	1	111.8940	0.000	1	108.1551	8.753	9	108.1551	8.753	9
466	930	941	0:SP3_SP2_SP2	C[6]	C	N	4:4:3:2:	4:3:1:	4:3:	C[6]-4:C[6]-4:C-3:N-2:	C[6]-4:N-3:O-1:	C[6]-4:C-3:	C[6](C[6]O[6]HH)2(CNO)(NC)	C(C[6]C[6]2N)(NC[6]H)(O)	N(C[6]C[6]2C)(CC[6]O)	C[6](C[6]O[6]HH)2(CNO)(NC){1|C<4>}	C(C[6]C[6]2N)(NC[6]H)(O)	N(C[6]C[6]2C)(CC[6]O)	111.2910	0.000	1	111.2910	0.000	1	111.2910	0.000	1	111.2910	0.000	1	108.1551	8.753	9	108.1551	8.753	9
466	930	951	0:SP3_SP-NON_SP2	C[3x6]	C	H	4:4:3:1:	4:2:1:	4:	C[4x6]-4:C[4x6]-4:C-3:H-1:	C[3x6]-4:N-2:H-1:	C[3x6]-4:	C[3x6](C[4x6]C[4x6]C[6,6]H)2(CHN)(H)	C(C[3x6]C[4x6]2H)(NN)(H)	H(C[3x6]C[4x6]2C)	C[3x6](C[4x6]C[4x6]C[6,6]H)2(CHN)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[3x6]C[4x6]2H)(NN)(H)	H(C[3x6]C[4x6]2C)	107.3590	0.000	1	107.3590	0.000	1	107.3590	0.000	1	107.3590	0.000	1	107.3590	0.000	1	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:3:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-3:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC[5])(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC[5])(O)	H(C[6,6]C[3x6]C[6,6]C)	108.2560	0.165	2	108.2560	0.027	2	108.2560	0.027	2	107.7000	0.941	3	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:3:3:1:	4:2:1:	4:	P[3x6]-4:N[3x6]-3:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](P[3x6]C[6,6]2O)(N[3x6]C[6,6]2)(COO)(H)	C(C[6,6]N[3x6]P[3x6]H)(OC)(O)	H(C[6,6]N[3x6]P[3x6]C)	C[6,6](P[3x6]C[6,6]2O)(N[3x6]C[6,6]2)(COO)(H){2|N<3>,8|H<1>}	C(C[6,6]N[3x6]P[3x6]H)(OC)(O)	H(C[6,6]N[3x6]P[3x6]C)	106.5880	0.000	1	106.5880	0.000	1	106.5880	0.000	1	107.7000	0.941	3	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:N[3x6]-3:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]O)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(O)	H(C[6,6]C[6,6]N[3x6]C)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]O)(H){2|C<4>,5|H<1>}	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(O)	H(C[6,6]C[6,6]N[3x6]C)	107.2790	0.000	1	107.2790	0.000	1	107.2790	0.000	1	107.2790	0.000	1	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:1:1:	4:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:H-1:O-1:	C[6,6]-4:	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H)	C(C[6,6]C[3x6]2H)(H)(O)	H(C[6,6]C[3x6]2C)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H){1|Cl<1>,1|C<3>,2|C<4>,5|H<1>}	C(C[6,6]C[3x6]2H)(H)(O)	H(C[6,6]C[3x6]2C)	105.5210	0.000	1	106.8105	3.326	2	106.8105	3.326	2	106.8037	0.902	18	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:1:1:	4:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:H-1:O-1:	C[6,6]-4:	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H)	C(C[6,6]C[3x6]2H)(H)(O)	H(C[6,6]C[3x6]2C)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H){2|C<3>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]2H)(H)(O)	H(C[6,6]C[3x6]2C)	108.1000	0.000	1	106.8105	3.326	2	106.8105	3.326	2	106.8037	0.902	18	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:1:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:H-1:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[3,6,6]N[5,6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[3,6,6]N[5,6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	H(C[6,6]C[3x6]C[6,6]C)	106.7560	0.000	1	106.7560	0.000	1	107.3597	0.282	3	106.8037	0.902	18	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:1:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:H-1:O-1:	C[6,6]-4:	C[6,6](C[3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.6615	0.135	2	107.6615	0.018	2	107.3597	0.282	3	106.8037	0.902	18	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:1:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-1:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(O)2	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(O)2	H(C[6,6]C[3x6]C[6,6]C)	105.9398	0.805	6	105.9398	0.648	6	106.5153	0.838	11	106.8037	0.902	18	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:1:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-1:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(O)2	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(O)2	H(C[6,6]C[3x6]C[6,6]C)	107.1088	0.441	4	107.1088	0.194	4	106.5153	0.838	11	106.8037	0.902	18	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:1:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-1:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(O)2	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(O)2	H(C[6,6]C[3x6]C[6,6]C)	107.5940	0.000	1	107.5940	0.000	1	106.5153	0.838	11	106.8037	0.902	18	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:H-1:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[3x6]C[5a]H)(C[3x6]C[6,6]2C)(CHO)(H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[6,6]C[3x6]C[5a]H)(C[3x6]C[6,6]2C)(CHO)(H){1|C<4>,3|C<3>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.3140	0.000	1	107.3140	0.000	1	107.5490	0.110	2	106.8037	0.902	18	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:H-1:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CHO)(H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CHO)(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.7840	0.000	1	107.7840	0.000	1	107.5490	0.110	2	106.8037	0.902	18	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|O<2>,3|C<4>,6|H<1>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	108.3360	0.000	1	108.3360	0.000	1	108.4980	0.022	3	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|O<1>,1|O<2>,3|H<1>,4|C<4>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	108.6270	0.000	1	108.6270	0.000	1	108.4980	0.022	3	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	108.5310	0.000	1	108.5310	0.000	1	108.4980	0.022	3	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-2:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH)(H)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH)(H)	H(C[6,6]C[3x6]C[6,6]C)	110.6420	0.000	1	110.6420	0.000	1	110.6420	0.000	1	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.5340	0.109	2	107.5340	0.012	2	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.6310	0.925	2	108.6310	0.855	2	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.9485	0.363	2	107.9485	0.132	2	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	H(C[6,6]C[3x6]C[6,6]C)	106.3867	1.116	7	106.3867	1.245	7	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)(H){1|H<1>,4|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	106.2240	0.000	1	106.2240	0.000	1	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.7340	0.000	1	107.7340	0.000	1	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	103.3790	0.000	1	106.5605	5.084	4	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.6210	0.937	3	106.5605	5.084	4	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.3290	1.078	8	107.3412	1.019	9	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.4390	0.000	1	107.3412	1.019	9	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	H(C[6,6]C[3x6]C[6,6]C)	105.6930	0.000	1	105.6930	0.000	1	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	106.2277	0.529	3	106.2277	0.279	3	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[6x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[6x6]HH)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	106.3560	0.000	1	106.3560	0.000	1	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H){2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	106.3770	0.000	1	106.6875	0.193	2	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	106.9980	0.000	1	106.6875	0.193	2	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.5910	0.185	2	108.5910	0.034	2	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.8630	0.000	1	108.1820	0.204	2	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H){2|C<3>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.5010	0.000	1	108.1820	0.204	2	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	109.2230	0.000	1	108.7227	0.215	3	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|W<7>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.4725	0.233	2	108.7227	0.215	3	107.2149	1.598	42	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	H(C[6,6]C[4x6]C[6,6]C)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	H(C[6,6]C[4x6]C[6,6]C)	108.1760	0.157	2	108.1760	0.025	2	107.7722	0.325	6	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	H(C[6,6]C[4x6]C[6,6]C)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	H(C[6,6]C[4x6]C[6,6]C)	107.9420	0.000	1	107.9420	0.000	1	107.7722	0.325	6	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	H(C[6,6]C[4x6]C[6,6]C)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	H(C[6,6]C[4x6]C[6,6]C)	107.4075	0.957	2	107.4463	0.462	3	107.7722	0.325	6	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	H(C[6,6]C[4x6]C[6,6]C)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,3|C<4>,6|H<1>}	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	H(C[6,6]C[4x6]C[6,6]C)	107.5240	0.000	1	107.4463	0.462	3	107.7722	0.325	6	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H)	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[5,3x6]C[6,6]C)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[5,3x6]C[6,6]C)	106.1860	0.000	1	106.3165	0.034	2	106.3760	0.028	3	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H)	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[5,3x6]C[6,6]C)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H){2|H<1>,3|C<3>,4|C<4>}	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[5,3x6]C[6,6]C)	106.4470	0.000	1	106.3165	0.034	2	106.3760	0.028	3	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[5,3x6]HH)(COO)(H)	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[5,3x6]C[6,6]C)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[5,3x6]HH)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[5,3x6]C[6,6]C)	106.4950	0.000	1	106.4950	0.000	1	106.3760	0.028	3	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,5,6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6,6]C[6]2H)(COO)(H)	C(C[6,6]C[5,5,6,6]C[6,6]H)(OC)(O)	H(C[6,6]C[5,5,6,6]C[6,6]C)	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6,6]C[6]2H)(COO)(H){1|O<2>,3|C<3>,3|H<1>,4|C<4>}	C(C[6,6]C[5,5,6,6]C[6,6]H)(OC)(O)	H(C[6,6]C[5,5,6,6]C[6,6]C)	108.4640	0.000	1	108.4640	0.000	1	108.4640	0.000	1	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	106.4123	0.870	3	106.3877	0.507	4	106.3877	0.507	4	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H){1|O<1>,2|N<3>,3|C<3>,4|H<1>}	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	106.3140	0.000	1	106.3877	0.507	4	106.3877	0.507	4	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6,6a]2H)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6,6a]2H)(COO)(H){1|H<1>,6|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.0480	0.000	1	108.0480	0.000	1	107.9655	0.014	2	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(COO)(H)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(COO)(H){1|H<1>,2|O<2>,5|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.8830	0.000	1	107.8830	0.000	1	107.9655	0.014	2	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H){4|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	108.7180	0.000	1	108.7180	0.000	1	107.8379	1.493	9	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2H)(COO)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2H)(COO)(H){4|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	107.8830	0.000	1	107.8830	0.000	1	107.8379	1.493	9	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(COO)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(COO)(H){1|O<1>,4|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	108.2295	0.025	2	108.2295	0.001	2	107.8379	1.493	9	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]O[6]2H)(COO)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]O[6]2H)(COO)(H){4|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	108.4230	0.000	1	108.4230	0.000	1	107.8379	1.493	9	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	108.1310	0.000	1	107.2645	3.069	4	107.8379	1.493	9	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,3|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	106.7560	0.000	1	107.2645	3.069	4	107.8379	1.493	9	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,4|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	105.0690	0.000	1	107.2645	3.069	4	107.8379	1.493	9	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:O-2:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){2|H<1>,3|C<3>}	C(C[6,6]C[6,6]2H)(OC)(O)	H(C[6,6]C[6,6]2C)	109.1020	0.000	1	107.2645	3.069	4	107.8379	1.493	9	107.4001	1.541	71	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CCH)(H)	C(C[6,6]C[3x6]2H)(CCH)(H)	H(C[6,6]C[3x6]2C)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C(C[6,6]C[3x6]2H)(CCH)(H)	H(C[6,6]C[3x6]2C)	107.0230	0.000	1	107.0230	0.000	1	107.8830	1.479	2	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,4x6]C[6]H)(C[3x6]C[6,6]2C)(CCH)(H)	C(C[6,6]C[3x6]2H)(CCC)(H)	H(C[6,6]C[3x6]2C)	C[6,6](C[3x6]C[5,4x6]C[6]H)(C[3x6]C[6,6]2C)(CCH)(H){1|C<3>,2|O<1>,4|C<4>}	C(C[6,6]C[3x6]2H)(CCC)(H)	H(C[6,6]C[3x6]2C)	108.7430	0.000	1	108.7430	0.000	1	107.8830	1.479	2	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6]-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]O[6,6]H)(CC[6]H)(H)	C(C[6,6]C[3x6]2H)(C[6]C[6]2)(H)	H(C[6,6]C[3x6]2C)	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]O[6,6]H)(CC[6]H)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[6,6]C[3x6]2H)(C[6]C[6]2)(H)	H(C[6,6]C[3x6]2C)	90.4389	0.000	1	90.4389	0.000	1	90.4389	0.000	1	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[5,3x6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	107.8430	0.000	1	107.8430	0.000	1	107.7385	1.022	83	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[5,6,6]C[6,6]H)(C[6,6]C[3x6]CH)(CCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	H(C[6,6]C[3x6]C[6,6]C)	108.7450	0.000	1	108.7450	0.000	1	107.7385	1.022	83	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CC)(CCH)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(CC[6a]H)(H)	H(C[6,6]C[3x6]C[6,6]C)	107.0332	0.634	4	107.0332	0.402	4	107.7385	1.022	83	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){1|Al<5>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	106.9335	0.449	2	107.7607	1.046	77	107.7385	1.022	83	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){1|B<4>,2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	107.7365	0.610	2	107.7607	1.046	77	107.7385	1.022	83	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	107.6732	1.191	23	107.7607	1.046	77	107.7385	1.022	83	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	107.8706	0.987	40	107.7607	1.046	77	107.7385	1.022	83	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(CCH)(H){3|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CHH)(H)	H(C[6,6]C[3x6]C[6,6]C)	107.6930	0.925	10	107.7607	1.046	77	107.7385	1.022	83	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[4,5,3x6]C[6,6]H)(C[6,6]C[3x6]HH)(CC[6a]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[4,5,3x6]C[6,6]H)(C[6,6]C[3x6]HH)(CC[6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.2993	0.374	3	108.2993	0.140	3	108.1979	0.274	7	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.2940	0.000	1	108.2940	0.000	1	108.1979	0.274	7	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CC[6a]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CC[6a]O)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.4140	0.731	2	108.4140	0.535	2	108.1979	0.274	7	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]C[6]O[6])(C[6,6]C[6,6a]C[6]H)(CC[6a]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]C[6]O[6])(C[6,6]C[6,6a]C[6]H)(CC[6a]O)(H){3|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.3650	0.000	1	107.3650	0.000	1	108.1979	0.274	7	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N-3:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(CNO)(H)	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(CNO)(H){2|C<4>,5|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.0815	0.876	2	108.0815	0.768	2	108.0815	0.768	2	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:N[5]-3:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CN[5]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CN[5]O)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	109.7320	0.000	1	109.7320	0.000	1	109.7320	0.000	1	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[4x6]-4:C[5,6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[4x6]C[3x6]C[5,6]C[6,6])(C[5,6,6]C[5,3x6]C[5]H)(CCH)(H)	C(C[6,6]C[5,6,6]C[4x6]H)(CSiH)(H)	H(C[6,6]C[5,6,6]C[4x6]C)	C[6,6](C[4x6]C[3x6]C[5,6]C[6,6])(C[5,6,6]C[5,3x6]C[5]H)(CCH)(H){1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[6,6]C[5,6,6]C[4x6]H)(CSiH)(H)	H(C[6,6]C[5,6,6]C[4x6]C)	107.8890	0.000	1	107.8890	0.000	1	107.8890	0.000	1	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[5,3x6]C[5,6,6]C[6,6]O[5])(C[6,6]C[3x6]HO)(CCH)(H)	C(C[6,6]C[5,3x6]C[6,6]H)(CCH)(H)	H(C[6,6]C[5,3x6]C[6,6]C)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]O[5])(C[6,6]C[3x6]HO)(CCH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[6,6]C[5,3x6]C[6,6]H)(CCH)(H)	H(C[6,6]C[5,3x6]C[6,6]C)	108.1890	0.512	2	108.1890	0.262	2	108.1890	0.262	2	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:	C[6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]CH)(CC[6a]O)(H)	C(C[6,6]C[5,3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[5,3x6]C[6,6]C)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,6|H<1>}	C(C[6,6]C[5,3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[5,3x6]C[6,6]C)	108.0990	0.000	1	108.0990	0.000	1	108.0990	0.000	1	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,3x6]C[6a]C[5])(C[3x6]C[6,6]O[6,6]C[6a])(CC[6a]O)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	C[6,6](C[5,6,6]C[5,3x6]C[6a]C[5])(C[3x6]C[6,6]O[6,6]C[6a])(CC[6a]O)(H){1|C<4>,1|H<1>,8|C<3>}	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	106.9610	0.000	1	106.9610	0.000	1	107.1315	0.058	2	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[3x6]C[6,6]H)(CC[6a]O)(H)	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[3x6]C[6,6]H)(CC[6a]O)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>,3|N<3>}	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[5,6,6]C[3x6]C)	107.3020	0.000	1	107.3020	0.000	1	107.1315	0.058	2	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6,6]-4:C[5,6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6,6]C[5,6]O[5,6]O)(CCH)(H)	C(C[6,6]C[5,6,6]2H)(CCH)(H)	H(C[6,6]C[5,6,6]2C)	C[6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6,6]C[5,6]O[5,6]O)(CCH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[6,6]C[5,6,6]2H)(CCH)(H)	H(C[6,6]C[5,6,6]2C)	106.3055	0.110	2	106.3055	0.012	2	106.3055	0.012	2	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,6]O[5]O[6])(C[6,6]C[6]2H)(CCH)(H)	C(C[6,6]C[5,6,6]C[6,6]H)(CCC)(H)	H(C[6,6]C[5,6,6]C[6,6]C)	C[6,6](C[5,6,6]C[5,6]O[5]O[6])(C[6,6]C[6]2H)(CCH)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[6,6]C[5,6,6]C[6,6]H)(CCC)(H)	H(C[6,6]C[5,6,6]C[6,6]C)	108.2930	0.000	1	108.2930	0.000	1	108.2930	0.000	1	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[5,3x6]CH)(C[3x6]C[6,6]2H)(CC[6a]O)(H)	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[6,6]C[5,3x6]CH)(C[3x6]C[6,6]2H)(CC[6a]O)(H){1|O<1>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.5760	0.000	1	108.5760	0.000	1	108.5760	0.000	1	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:N-3:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CNO)(H)	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CNO)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.2690	0.000	1	107.2690	0.000	1	107.2690	0.000	1	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[5,6]C[6]N)(C[6,6]C[5,6]O[6]H)(CCH)(H)	C(C[6,6]C[6,6]2H)(CHH)(H)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[5,6]C[6]N)(C[6,6]C[5,6]O[6]H)(CCH)(H){1|C<3>,2|C<4>,2|H<1>,3|O<2>}	C(C[6,6]C[6,6]2H)(CHH)(H)	H(C[6,6]C[6,6]2C)	107.6380	0.000	1	107.6380	0.000	1	107.8430	0.084	2	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-3:H-1:	C[6,6]-4:	C[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(CCH)(H)	C(C[6,6]C[6,6]2H)(CHH)(H)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[5a,6]C[6]H)(C[6,6]C[6]2H)(CCH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[6,6]C[6,6]2H)(CHH)(H)	H(C[6,6]C[6,6]2C)	108.0480	0.000	1	108.0480	0.000	1	107.8430	0.084	2	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(CC[6a]O)(H)	C(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(CC[6a]O)(H){1|O<1>,4|C<3>}	C(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)	H(C[6,6]C[6,6]2C)	108.2910	0.000	1	108.2910	0.000	1	108.2910	0.000	1	107.6285	3.658	110	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.8120	0.000	1	107.7315	0.013	2	108.0513	0.149	6	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.6510	0.000	1	107.7315	0.013	2	108.0513	0.149	6	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.3940	0.000	1	108.3940	0.000	1	108.0513	0.149	6	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	107.6490	0.000	1	108.1503	0.189	3	108.0513	0.149	6	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.4270	0.000	1	108.1503	0.189	3	108.0513	0.149	6	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){2|C<3>,3|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.3750	0.000	1	108.1503	0.189	3	108.0513	0.149	6	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(CCO)(H)	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[4x6]C[6,6]C)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[4x6]C[6,6]C)	108.5240	0.000	1	108.5240	0.000	1	108.5240	0.000	1	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6,6]-4:C[5,6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6,6]O[5,6]2C)(CCO)(H)	C(C[6,6]C[5,6,6]2H)(CH3)(O)	H(C[6,6]C[5,6,6]2C)	C[6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6,6]O[5,6]2C)(CCO)(H){1|O<1>,3|C<4>}	C(C[6,6]C[5,6,6]2H)(CH3)(O)	H(C[6,6]C[5,6,6]2C)	109.1700	0.000	1	104.6640	10.569	6	104.6640	10.569	6	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6,6]-4:C[5,6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6,6]O[5,6]2C)(CCO)(H)	C(C[6,6]C[5,6,6]2H)(CH3)(O)	H(C[6,6]C[5,6,6]2C)	C[6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6,6]O[5,6]2C)(CCO)(H){1|O<2>,3|C<4>}	C(C[6,6]C[5,6,6]2H)(CH3)(O)	H(C[6,6]C[5,6,6]2C)	103.7629	2.668	5	104.6640	10.569	6	104.6640	10.569	6	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2O)(CCO)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2O)(CCO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	H(C[6,6]C[3x6]C[6,6]C)	108.5945	0.421	2	108.5945	0.177	2	108.5945	0.177	2	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]N[6]O[6]C)(CCO)(H)	C(C[6,6]C[6,6]2H)(CH3)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]N[6]O[6]C)(CCO)(H){3|C<3>,3|H<1>}	C(C[6,6]C[6,6]2H)(CH3)(O)	H(C[6,6]C[6,6]2C)	108.0085	0.218	2	108.0085	0.048	2	107.7318	0.275	5	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(CCO)(H)	C(C[6,6]C[6,6]2H)(CH3)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(CCO)(H){2|H<1>,3|C<3>}	C(C[6,6]C[6,6]2H)(CH3)(O)	H(C[6,6]C[6,6]2C)	108.0300	0.000	1	108.0300	0.000	1	107.7318	0.275	5	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:O-1:	C[6,6]-4:	C[6,6](C[6,6]C[6]N[6]H)(C[6,6]C[6]2H)(CCO)(H)	C(C[6,6]C[6,6]2H)(CH3)(O)	H(C[6,6]C[6,6]2C)	C[6,6](C[6,6]C[6]N[6]H)(C[6,6]C[6]2H)(CCO)(H){2|C<3>,6|H<1>}	C(C[6,6]C[6,6]2H)(CH3)(O)	H(C[6,6]C[6,6]2C)	107.3060	0.670	2	107.3060	0.449	2	107.7318	0.275	5	107.0332	5.490	20	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:3:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:C-3:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCC)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>,2|C<2>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	H(C[6,6]C[3x6]C[6,6]C)	108.7370	0.000	1	108.7370	0.000	1	107.5250	2.938	2	106.5990	4.041	3	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:3:	4:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C[6,6]-4:C-4:C-3:	C[6,6]-4:	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[5,3x6]HH)(CCC)(H)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	H(C[6,6]C[3x6]C[6,6]C)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[5,3x6]HH)(CCC)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C(C[6,6]C[3x6]C[6,6]H)(CH3)(CHH)	H(C[6,6]C[3x6]C[6,6]C)	106.3130	0.000	1	106.3130	0.000	1	107.5250	2.938	2	106.5990	4.041	3	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6,6]	C	H	4:4:3:1:	4:4:3:	4:	C[5,6,6]-4:C[5,6,6]-4:C-3:H-1:	C[6,6]-4:C[5]-4:C-3:	C[6,6]-4:	C[6,6](C[5,6,6]C[5,6]O[5,6]H)(C[5,6,6]C[5,6]2C)(CC[5]C)(H)	C(C[6,6]C[5,6,6]2H)(C[5]C[5]2H)(CHH)	H(C[6,6]C[5,6,6]2C)	C[6,6](C[5,6,6]C[5,6]O[5,6]H)(C[5,6,6]C[5,6]2C)(CC[5]C)(H){1|O<2>,2|C<4>,5|H<1>}	C(C[6,6]C[5,6,6]2H)(C[5]C[5]2H)(CHH)	H(C[6,6]C[5,6,6]2C)	104.7470	0.000	1	104.7470	0.000	1	104.7470	0.000	1	106.5990	4.041	3	107.4241	2.903	226	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:2:3:1:	4:3:2:	4:	O[6]-2:N[6]-2:C-3:H-1:	C[6]-4:C-3:O-2:	C[6]-4:	C[6](O[6]C[6,6a])(N[6]C[6])(CCO)(H)	C(C[6]N[6]O[6]H)(CC[6a]H)(OC)	H(C[6]N[6]O[6]C)	C[6](O[6]C[6,6a])(N[6]C[6])(CCO)(H){3|C<3>}	C(C[6]N[6]O[6]H)(CC[6a]H)(OC)	H(C[6]N[6]O[6]C)	108.5040	0.000	1	108.5040	0.000	1	108.5040	0.000	1	108.5040	0.000	1	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:2:3:1:	4:4:1:	4:	O[6]-2:O[6]-2:C-3:H-1:	C[6]-4:C-4:H-1:	C[6]-4:	C[6](O[6]C[6,6])(O[6]C[6])(CCH)(H)	C(C[6]O[6]2H)(CCHH)(H)	H(C[6]O[6]2C)	C[6](O[6]C[6,6])(O[6]C[6])(CCH)(H){2|C<4>,2|H<1>}	C(C[6]O[6]2H)(CCHH)(H)	H(C[6]O[6]2C)	115.6340	0.000	1	115.6340	0.000	1	115.6340	0.000	1	110.0607	24.935	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:2:3:1:	4:4:1:	4:	S[6]-2:S[6]-2:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](S[6]C[6])2(CCO)(H)	C(C[6]S[6]2H)(CC3)(O)	H(C[6]S[6]2C)	C[6](S[6]C[6])2(CCO)(H){1|C<4>,4|H<1>}	C(C[6]S[6]2H)(CC3)(O)	H(C[6]S[6]2C)	105.9940	0.000	1	105.9940	0.000	1	107.2740	3.277	2	110.0607	24.935	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:2:3:1:	4:4:1:	4:	S[6]-2:S[6]-2:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](S[6]C[6])2(CCO)(H)	C(C[6]S[6]2H)(CC[6a]HH)(O)	H(C[6]S[6]2C)	C[6](S[6]C[6])2(CCO)(H){1|C<4>,4|H<1>}	C(C[6]S[6]2H)(CC[6a]HH)(O)	H(C[6]S[6]2C)	108.5540	0.000	1	108.5540	0.000	1	107.2740	3.277	2	110.0607	24.935	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:3:3:1:	4:2:1:	4:	O[6]-2:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]C[6]C)(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]C[6]C)(COO)(H){1|H<1>,2|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	107.5980	0.000	1	107.5980	0.000	1	107.9455	0.242	2	107.9455	0.242	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:3:3:1:	4:2:1:	4:	O[6]-2:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)(H){1|H<1>,2|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	108.2930	0.000	1	108.2930	0.000	1	107.9455	0.242	2	107.9455	0.242	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:3:3:1:	4:3:1:	4:	O[6]-2:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](O[6]C[6,6])(C[6]C[6]H)(CNO)(H)	C(C[6]C[6]O[6]H)(NHH)(O)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6])(C[6]C[6]H)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(NHH)(O)	H(C[6]C[6]O[6]C)	107.0810	0.000	1	107.0810	0.000	1	108.0105	1.728	2	107.3187	1.852	4	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:3:3:1:	4:3:1:	4:	O[6]-2:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]C[6]C)(CNO)(H)	C(C[6]C[6]O[6]H)(NC[6a]C)(O)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CNO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]O[6]H)(NC[6a]C)(O)	H(C[6]C[6]O[6]C)	108.9400	0.000	1	108.9400	0.000	1	108.0105	1.728	2	107.3187	1.852	4	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:3:3:1:	4:3:1:	4:	O[6]-2:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](O[6]C[6,6])(N[6]C[6]S)(CCH)(H)	C(C[6]N[6]O[6]H)(CHH)(H)	H(C[6]N[6]O[6]C)	C[6](O[6]C[6,6])(N[6]C[6]S)(CCH)(H){1|H<1>,4|C<4>}	C(C[6]N[6]O[6]H)(CHH)(H)	H(C[6]N[6]O[6]C)	105.6490	0.000	1	105.6490	0.000	1	105.6490	0.000	1	107.3187	1.852	4	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:3:3:1:	4:3:1:	4:	S[6]-2:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](S[6]C[6,6a])(C[6]N[6]O)(CC[6a]O)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	C[6](S[6]C[6,6a])(C[6]N[6]O)(CC[6a]O)(H){1|H<1>,2|C<3>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	107.6050	0.000	1	107.6050	0.000	1	107.6050	0.000	1	107.3187	1.852	4	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:3:3:1:	4:4:1:	4:	O[6]-2:N[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](O[6]C[6,6a])(N[6]C[6]S)(CCO)(H)	C(C[6]N[6]O[6]H)(CCHH)(O)	H(C[6]N[6]O[6]C)	C[6](O[6]C[6,6a])(N[6]C[6]S)(CCO)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[6]N[6]O[6]H)(CCHH)(O)	H(C[6]N[6]O[6]C)	107.1180	0.000	1	107.1180	0.000	1	107.1180	0.000	1	107.1180	0.000	1	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:4:3:1:	4:2:1:	4:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,2|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	109.7580	0.000	1	109.7580	0.000	1	108.6670	1.163	5	108.6670	1.163	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:4:3:1:	4:2:1:	4:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]O[6]H)(OH)(O)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]O[6]H)(OH)(O)	H(C[6]C[6]O[6]C)	107.6070	0.000	1	107.6070	0.000	1	108.6670	1.163	5	108.6670	1.163	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:4:3:1:	4:2:1:	4:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	108.4600	0.000	1	108.4600	0.000	1	108.6670	1.163	5	108.6670	1.163	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:4:3:1:	4:2:1:	4:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	C(C[6]C[6]O[6]H)(OC[5])(O)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	C(C[6]C[6]O[6]H)(OC[5])(O)	H(C[6]C[6]O[6]C)	109.8230	0.000	1	109.8230	0.000	1	108.6670	1.163	5	108.6670	1.163	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:4:3:1:	4:2:1:	4:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	C(C[6]C[6]O[6]H)(OCa)(O)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	C(C[6]C[6]O[6]H)(OCa)(O)	H(C[6]C[6]O[6]C)	107.6870	0.000	1	107.6870	0.000	1	108.6670	1.163	5	108.6670	1.163	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:4:3:1:	4:3:1:	4:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]C[6]CH)(CCH)(H){1|O<1>,2|C<3>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	108.7340	0.000	1	108.7340	0.000	1	108.3230	0.338	2	109.6577	5.513	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:4:3:1:	4:3:1:	4:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]N[6]HH)(CCH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]N[6]HH)(CCH)(H){1|S<4>,2|C<3>}	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	107.9120	0.000	1	107.9120	0.000	1	108.3230	0.338	2	109.6577	5.513	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:4:3:1:	4:3:1:	4:	S[6]-2:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](S[6]C[5a,6])(C[6]N[6]CC)(CC[6a]O)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	C[6](S[6]C[5a,6])(C[6]N[6]CC)(CC[6a]O)(H){1|C<3>,1|H<1>,1|N<3>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	112.3270	0.000	1	112.3270	0.000	1	112.3270	0.000	1	109.6577	5.513	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	2:4:3:1:	4:4:1:	4:	O[6]-2:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]O[6]H)(CClHH)(O)	H(C[6]C[6]O[6]C)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]O[6]H)(CClHH)(O)	H(C[6]C[6]O[6]C)	104.2220	0.000	1	104.2220	0.000	1	104.2220	0.000	1	104.2220	0.000	1	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:2:3:1:	4:2:1:	4:	C[6,6a]-3:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(COO)(H)	C(C[6]C[6,6a]O[6]H)(OC)(O)	H(C[6]C[6,6a]O[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(COO)(H){1|H<1>,1|N<2>,3|C<3>}	C(C[6]C[6,6a]O[6]H)(OC)(O)	H(C[6]C[6,6a]O[6]C)	109.2920	0.000	1	109.2920	0.000	1	109.2920	0.000	1	108.4275	1.495	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:2:3:1:	4:2:1:	4:	N[6]-3:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(O[6]C[6,6a])(COO)(H)	C(C[6]N[6]O[6]H)(OC)(O)	H(C[6]N[6]O[6]C)	C[6](N[6]C[6a]C[6])(O[6]C[6,6a])(COO)(H){1|H<1>,5|C<3>}	C(C[6]N[6]O[6]H)(OC)(O)	H(C[6]N[6]O[6]C)	107.5630	0.000	1	107.5630	0.000	1	107.5630	0.000	1	108.4275	1.495	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:2:3:1:	4:3:1:	4:	C[6,6a]-3:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCH)(H)	C(C[6]C[6,6a]O[6]H)(CHH)(H)	H(C[6]C[6,6a]O[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCH)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6,6a]O[6]H)(CHH)(H)	H(C[6]C[6,6a]O[6]C)	109.7720	0.000	1	108.5520	1.128	3	108.5520	1.128	3	108.4040	0.839	4	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:2:3:1:	4:3:1:	4:	C[6,6a]-3:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCH)(H)	C(C[6]C[6,6a]O[6]H)(CHH)(H)	H(C[6]C[6,6a]O[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CCH)(H){1|H<1>,1|N<2>,3|C<3>}	C(C[6]C[6,6a]O[6]H)(CHH)(H)	H(C[6]C[6,6a]O[6]C)	107.9420	0.150	2	108.5520	1.128	3	108.5520	1.128	3	108.4040	0.839	4	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:2:3:1:	4:3:1:	4:	N[6]-3:O[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](N[6]C[5,6,6]S)(O[6]C[6])(CC[6a]O)(H)	C(C[6]N[6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]N[6]O[6]C)	C[6](N[6]C[5,6,6]S)(O[6]C[6])(CC[6a]O)(H){2|C<4>,3|H<1>}	C(C[6]N[6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]N[6]O[6]C)	107.9600	0.000	1	107.9600	0.000	1	107.9600	0.000	1	108.4040	0.839	4	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:2:3:1:	4:4:3:	4:	C[6,6]-3:O[6]-2:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCC)(H)	C(C[6]C[6,6]O[6]H)(CH3)(CHH)	H(C[6]C[6,6]O[6]C)	C[6](C[6,6]C[6,6]C[6])(O[6]C[6])(CCC)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6,6]O[6]H)(CH3)(CHH)	H(C[6]C[6,6]O[6]C)	108.2220	0.000	1	108.2220	0.000	1	108.2220	0.000	1	108.2220	0.000	1	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	3:4:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[5,6]C)(C[6]C[6]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]C)(C[6]C[6]C)(CC[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.8830	0.000	1	107.8830	0.000	1	108.4790	0.710	2	108.4790	0.710	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	3:4:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]C)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]C)2(CC[6a]O)(H){1|C<3>,1|C<4>,1|O<2>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	109.0750	0.000	1	109.0750	0.000	1	108.4790	0.710	2	108.4790	0.710	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	3:4:3:	4:	N[6]-3:N[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](N[6]C[6,6a]H)(N[6]C[6]C)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]N[6]2H)(CHH)	H(C[6]N[6]2C)	C[6](N[6]C[6,6a]H)(N[6]C[6]C)(CC[6a]C)(H){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[6]N[6]2H)(CHH)	H(C[6]N[6]2C)	108.2520	0.000	1	108.2520	0.000	1	107.6997	0.229	3	107.6997	0.229	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	3:4:3:	4:	N[6]-3:N[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](N[6]C[6,6a]S)(N[6]C[6]C)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]N[6]2H)(CHH)	H(C[6]N[6]2C)	C[6](N[6]C[6,6a]S)(N[6]C[6]C)(CC[6a]C)(H){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[6]N[6]2H)(CHH)	H(C[6]N[6]2C)	107.4190	0.000	1	107.4190	0.000	1	107.6997	0.229	3	107.6997	0.229	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	3:4:3:	4:	N[6]-3:N[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](N[6]C[6,6a]S)(N[6]S[6]C)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]N[6]2H)(CHH)	H(C[6]N[6]2C)	C[6](N[6]C[6,6a]S)(N[6]S[6]C)(CC[6a]C)(H){2|C<3>,2|O<1>}	C(C[6a]C[6a]2)(C[6]N[6]2H)(CHH)	H(C[6]N[6]2C)	107.4280	0.000	1	107.4280	0.000	1	107.6997	0.229	3	107.6997	0.229	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:1:1:	4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]C)(N[6]C[6]H)(CHH)(H)	C(C[6]C[6]N[6]H)(H)2	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]C)(N[6]C[6]H)(CHH)(H){1|C<4>,1|N<3>,1|S<1>}	C(C[6]C[6]N[6]H)(H)2	H(C[6]C[6]N[6]C)	106.4870	0.000	1	106.4870	0.000	1	108.1170	5.314	2	108.1170	5.314	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:1:1:	4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CHH)(H)	C(C[6]C[6]N[6]H)(H)2	H(C[6]C[6]N[6]C)	C[6](C[6]N[6,6]O)(N[6]C[6]C)(CHH)(H){1|O<1>,2|C<4>}	C(C[6]C[6]N[6]H)(H)2	H(C[6]C[6]N[6]C)	109.7470	0.000	1	109.7470	0.000	1	108.1170	5.314	2	108.1170	5.314	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[5a,6]-3:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(COO)(H)	C(C[6]C[5a,6]N[6]H)(OC)(O)	H(C[6]C[5a,6]N[6]C)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[5a,6]N[6]H)(OC)(O)	H(C[6]C[5a,6]N[6]C)	108.1990	0.000	1	108.1990	0.000	1	108.1990	0.000	1	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6]-3:C[6,6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])2(COO)(H)	C(C[6]C[6,6]2H)(OC)(O)	H(C[6]C[6,6]2C)	C[6](C[6,6]C[6,6]C[6])2(COO)(H){1|O<2>,2|O<1>,4|C<4>}	C(C[6]C[6,6]2H)(OC)(O)	H(C[6]C[6,6]2C)	109.1770	0.000	1	109.1770	0.000	1	109.1770	0.000	1	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6]-3:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	109.4480	0.000	1	109.3010	0.043	2	109.3010	0.043	2	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6]-3:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H){1|N<3>,1|O<2>,3|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	109.1540	0.000	1	109.3010	0.043	2	109.3010	0.043	2	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H)	C(C[6]C[6,6a]2H)(OC)(O)	H(C[6]C[6,6a]2C)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]2H)(OC)(O)	H(C[6]C[6,6a]2C)	105.5780	0.000	1	106.9715	3.884	2	107.7920	2.206	4	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H)	C(C[6]C[6,6a]2H)(OC)(O)	H(C[6]C[6,6a]2C)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H){1|O<2>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]2H)(OC)(O)	H(C[6]C[6,6a]2C)	108.3650	0.000	1	106.9715	3.884	2	107.7920	2.206	4	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H)	C(C[6]C[6,6a]2H)(OH)(O)	H(C[6]C[6,6a]2C)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H){1|O<2>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]2H)(OH)(O)	H(C[6]C[6,6a]2C)	108.6125	0.206	2	108.6125	0.042	2	107.7920	2.206	4	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C[6]-4:S-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])2(COS)(H)	C(C[6]C[6,6a]2H)(SC[6a])(O)	H(C[6]C[6,6a]2C)	C[6](C[6,6a]C[6,6a]C[6a])2(COS)(H){1|N<3>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]2H)(SC[6a])(O)	H(C[6]C[6,6a]2C)	108.2650	0.000	1	108.2650	0.000	1	108.2650	0.000	1	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H){1|C<3>,1|N<3>,1|O<1>,2|O<2>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	108.9040	0.000	1	109.2070	0.184	2	109.2070	0.184	2	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H){1|O<1>,1|O<2>,3|N<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	109.5100	0.000	1	109.2070	0.184	2	109.2070	0.184	2	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[5,6a]C[6,6a])(N[6]C[6,6]H)(COO)(H)	C(C[6]C[6,6a]N[6]H)(OC)(O)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[5,6a]C[6,6a])(N[6]C[6,6]H)(COO)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[6]C[6,6a]N[6]H)(OC)(O)	H(C[6]C[6,6a]N[6]C)	106.8010	0.000	1	106.8010	0.000	1	107.4480	0.837	2	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6a,6a]C[6,6a])(N[6]C[6a]C[6])(COO)(H)	C(C[6]C[6,6a]N[6]H)(OC)(O)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6a,6a]C[6,6a])(N[6]C[6a]C[6])(COO)(H){1|H<1>,1|O<2>,6|C<3>}	C(C[6]C[6,6a]N[6]H)(OC)(O)	H(C[6]C[6,6a]N[6]C)	108.0950	0.000	1	108.0950	0.000	1	107.4480	0.837	2	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]C)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]C)2(COO)(H){1|C<3>,1|N<3>,1|O<2>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.1520	0.000	1	109.1065	0.004	2	109.1065	0.004	2	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]C)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]C)2(COO)(H){1|C<4>,1|N<3>,1|O<2>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.0610	0.000	1	109.1065	0.004	2	109.1065	0.004	2	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[3]C[6])(N[6]C[6,6a]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[3]C[6])(N[6]C[6,6a]H)(COO)(H){2|C<4>,4|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.0400	0.000	1	108.0400	0.000	1	108.0965	0.006	2	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:2:1:	4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(H){1|O<1>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.1530	0.000	1	108.1530	0.000	1	108.0965	0.006	2	108.4192	0.984	17	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[5a,6]-3:C[5a,6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]N[5a])(CCH)(H)	C(C[6]C[5a,6]2H)(CCC)(H)	H(C[6]C[5a,6]2C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5a,6]N[5a])(CCH)(H){1|C<4>,1|N<3>,5|C<3>}	C(C[6]C[5a,6]2H)(CCC)(H)	H(C[6]C[5a,6]2C)	109.9095	0.168	2	109.9095	0.028	2	109.9095	0.028	2	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[5a,6]-3:N[5,6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6,6]C[5])(CNO)(H)	C(C[6]C[5a,6]N[5,6]H)(NCH)(O)	H(C[6]C[5a,6]N[5,6]C)	C[6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6,6]C[5])(CNO)(H){1|O<1>,2|C<4>,5|C<3>}	C(C[6]C[5a,6]N[5,6]H)(NCH)(O)	H(C[6]C[5a,6]N[5,6]C)	107.6710	0.800	2	107.6710	0.641	2	107.6710	0.641	2	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[5a,6]-3:N[6,6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6,6]C[6])(CCH)(H)	C(C[6]C[5a,6]N[6,6]H)(CCC)(H)	H(C[6]C[5a,6]N[6,6]C)	C[6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6,6]C[6])(CCH)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>}	C(C[6]C[5a,6]N[6,6]H)(CCC)(H)	H(C[6]C[5a,6]N[6,6]C)	107.9470	0.000	1	108.6065	0.870	2	108.6065	0.870	2	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[5a,6]-3:N[6,6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6,6]C[6])(CCH)(H)	C(C[6]C[5a,6]N[6,6]H)(CCC)(H)	H(C[6]C[5a,6]N[6,6]C)	C[6](C[5a,6]C[5a,6]N[5a])(N[6,6]C[6,6]C[6])(CCH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[5a,6]N[6,6]H)(CCC)(H)	H(C[6]C[5a,6]N[6,6]C)	109.2660	0.000	1	108.6065	0.870	2	108.6065	0.870	2	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[5a,6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(N[6]C[6a]O[6])(CCH)(H)	C(C[6]C[5a,6]N[6]H)(CC[6a]H)(H)	H(C[6]C[5a,6]N[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(N[6]C[6a]O[6])(CCH)(H){1|C<4>,1|N<3>,4|C<3>}	C(C[6]C[5a,6]N[6]H)(CC[6a]H)(H)	H(C[6]C[5a,6]N[6]C)	107.5000	0.000	1	107.5000	0.000	1	107.5000	0.000	1	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6]-3:C[6,6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])2(CCH)(H)	C(C[6]C[6,6]2H)(CC[6a]H)(H)	H(C[6]C[6,6]2C)	C[6](C[6,6]C[6,6]C[6])2(CCH)(H){1|O<2>,2|O<1>,4|C<4>}	C(C[6]C[6,6]2H)(CC[6a]H)(H)	H(C[6]C[6,6]2C)	108.8398	0.293	5	108.8398	0.086	5	108.8398	0.086	5	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6]-3:C[6,6]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])2(CC[6a]O)(H)	C(C[6]C[6,6]2H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]2C)	C[6](C[6,6]C[6,6]C[6])2(CC[6a]O)(H){1|O<2>,2|O<1>,4|C<4>}	C(C[6]C[6,6]2H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]2C)	110.3520	0.000	1	110.3520	0.000	1	110.3520	0.000	1	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6]-3:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CC[6a]Br)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(CCH)(H){1|Br<1>,1|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CC[6a]Br)(H)	H(C[6]C[6,6]C[6]C)	108.2243	0.262	3	108.2243	0.069	3	108.2243	0.069	3	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])2(CCH)(H)	C(C[6]C[6,6a]2H)(CCC)(H)	H(C[6]C[6,6a]2C)	C[6](C[6,6a]C[6,6a]C[6a])2(CCH)(H){3|O<2>,4|C<3>}	C(C[6]C[6,6a]2H)(CCC)(H)	H(C[6]C[6,6a]2C)	108.3985	0.582	2	108.3985	0.339	2	108.3985	0.339	2	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])2(CNO)(H)	C(C[6]C[6,6a]2H)(NHN)(O)	H(C[6]C[6,6a]2C)	C[6](C[6,6a]C[6,6a]C[6a])2(CNO)(H){1|O<2>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]2H)(NHN)(O)	H(C[6]C[6,6a]2C)	109.5520	0.000	1	109.5520	0.000	1	109.5520	0.000	1	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCH)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[6]C)	107.8265	0.066	2	107.8265	0.004	2	108.6420	1.187	4	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]H)(CCH)(H)	H(C[6]C[6,6a]C[6]C)	110.1270	0.000	1	110.1270	0.000	1	108.6420	1.187	4	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]H)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CC[6a]2)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]H)(CCH)(H){1|O<2>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(CC[6a]2)(H)	H(C[6]C[6,6a]C[6]C)	108.7880	0.000	1	108.7880	0.000	1	108.6420	1.187	4	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-3:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CN[5]O)(H)	C(C[6]C[6,6a]C[6]H)(N[5]C[5,5,6]S[5])(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CN[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]H)(N[5]C[5,5,6]S[5])(O)	H(C[6]C[6,6a]C[6]C)	107.7590	0.000	1	107.7590	0.000	1	107.7590	0.000	1	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[5,6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(CCH)(H)	C(C[6]C[6,6a]N[5,6]H)(CHH)(H)	H(C[6]C[6,6a]N[5,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(CCH)(H){1|H<1>,1|N<2>,5|C<3>}	C(C[6]C[6,6a]N[5,6]H)(CHH)(H)	H(C[6]C[6,6a]N[5,6]C)	108.3330	0.335	2	108.3330	0.112	2	108.3330	0.112	2	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[5,6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(CNO)(H)	C(C[6]C[6,6a]N[5,6]H)(NCH)(O)	H(C[6]C[6,6a]N[5,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(CNO)(H){1|H<1>,1|O<1>,5|C<3>}	C(C[6]C[6,6a]N[5,6]H)(NCH)(O)	H(C[6]C[6,6a]N[5,6]C)	108.4865	0.144	2	108.4865	0.021	2	108.4865	0.021	2	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[6,6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(CNO)(H)	C(C[6]C[6,6a]N[6,6]H)(NCH)(O)	H(C[6]C[6,6a]N[6,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(CNO)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C(C[6]C[6,6a]N[6,6]H)(NCH)(O)	H(C[6]C[6,6a]N[6,6]C)	107.8670	0.000	1	107.8670	0.000	1	107.8670	0.000	1	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCH)(H)	C(C[6]C[6,6a]N[6]H)(CHH)(H)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[6]C[6,6a]N[6]H)(CHH)(H)	H(C[6]C[6,6a]N[6]C)	108.6010	0.000	1	108.4950	0.022	2	108.0988	0.296	6	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCH)(H)	C(C[6]C[6,6a]N[6]H)(CHH)(H)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]S)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[6]C[6,6a]N[6]H)(CHH)(H)	H(C[6]C[6,6a]N[6]C)	108.3890	0.000	1	108.4950	0.022	2	108.0988	0.296	6	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CCH)(H)	C(C[6]C[6,6a]N[6]H)(CCH)(H)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]S[6]H)(CCH)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	C(C[6]C[6,6a]N[6]H)(CCH)(H)	H(C[6]C[6,6a]N[6]C)	107.9008	0.573	4	107.9008	0.329	4	108.0988	0.296	6	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(CNO)(H)	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(CNO)(H){1|H<1>,4|C<3>}	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	H(C[6]C[6,6a]N[6]C)	107.9970	0.000	1	107.9970	0.000	1	107.8930	0.290	5	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H)	C(C[6]C[6,6a]N[6]H)(NCH)(O)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6a]N[6]H)(NCH)(O)	H(C[6]C[6,6a]N[6]C)	108.1940	0.000	1	108.1940	0.000	1	107.8930	0.290	5	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H)	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	H(C[6]C[6,6a]N[6]C)	108.3910	0.000	1	108.3910	0.000	1	107.8930	0.290	5	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]O)(CNO)(H)	C(C[6]C[6,6a]N[6]H)(NCH)(O)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]O)(CNO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6a]N[6]H)(NCH)(O)	H(C[6]C[6,6a]N[6]C)	106.9930	0.000	1	106.9930	0.000	1	107.8930	0.290	5	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CNO)(H)	C(C[6]C[6,6a]N[6]H)(NC[6]C)(O)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CNO)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6,6a]N[6]H)(NC[6]C)(O)	H(C[6]C[6,6a]N[6]C)	107.8900	0.000	1	107.8900	0.000	1	107.8930	0.290	5	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]H)(C[6]C[6]O)(CCH)(H)	C(C[6]C[6]2H)(CBrC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]H)(C[6]C[6]O)(CCH)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CBrC)(H)	H(C[6]C[6]2C)	109.6935	0.446	2	109.6935	0.199	2	109.0727	2.455	4	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]H)(C[6]N[6]O)(CCH)(H)	C(C[6]C[6]2H)(CC[4]C)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]H)(C[6]N[6]O)(CCH)(H){1|H<1>,2|C<4>}	C(C[6]C[6]2H)(CC[4]C)(H)	H(C[6]C[6]2C)	106.7750	0.000	1	106.7750	0.000	1	109.0727	2.455	4	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]H)(C[6]O[6]O)(CCH)(H)	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]H)(C[6]O[6]O)(CCH)(H){1|C<3>,1|C<4>}	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	110.1290	0.000	1	110.1290	0.000	1	109.0727	2.455	4	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-4:N-3:S-1:	C[6]-4:	C[6](C[6]C[6]O)2(CNS)(H)	C(C[6]C[6]2H)(NC[6a]H)(S)	H(C[6]C[6]2C)	C[6](C[6]C[6]O)2(CNS)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(S)	H(C[6]C[6]2C)	90.0750	0.000	1	90.0750	0.000	1	90.0750	0.000	1	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[4]C)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]H)(N[6]C[6]C)(CCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]N[6]H)(CC[4]C)(H)	H(C[6]C[6]N[6]C)	106.6550	0.000	1	106.6550	0.000	1	107.0978	0.684	6	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]N[6]C)(N[6]C[6]S)(CCH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]C)(N[6]C[6]S)(CCH)(H){1|H<1>,2|C<3>}	C(C[6]C[6]N[6]H)(CCH)(H)	H(C[6]C[6]N[6]C)	106.7690	0.000	1	106.7690	0.000	1	107.0978	0.684	6	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCH)(H)	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	106.9705	0.531	2	106.9705	0.282	2	107.0978	0.684	6	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]O[6]O)(N[6]C[6]H)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[6a]N)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]O[6]O)(N[6]C[6]H)(CCH)(H){1|C<4>,2|C<3>}	C(C[6]C[6]N[6]H)(CC[6a]N)(H)	H(C[6]C[6]N[6]C)	107.6110	1.509	2	107.6110	2.277	2	107.0978	0.684	6	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	N[6]-3:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CNO)(H){1|H<1>,4|C<3>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	108.3580	0.000	1	108.3580	0.000	1	108.3580	0.000	1	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	N[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](N[6]C[6,6a]H)(N[6]C[6]C)(CCH)(H)	C(C[6]N[6]2H)(CC[5a]H)(H)	H(C[6]N[6]2C)	C[6](N[6]C[6,6a]H)(N[6]C[6]C)(CCH)(H){1|O<1>,2|C<3>}	C(C[6]N[6]2H)(CC[5a]H)(H)	H(C[6]N[6]2C)	107.5720	0.205	3	107.5720	0.042	3	108.1096	0.867	5	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	N[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](N[6]C[6,6a]H)2(CCH)(H)	C(C[6]N[6]2H)(CC[6a]H)(H)	H(C[6]N[6]2C)	C[6](N[6]C[6,6a]H)2(CCH)(H){3|C<3>}	C(C[6]N[6]2H)(CC[6a]H)(H)	H(C[6]N[6]2C)	109.6960	0.000	1	109.6960	0.000	1	108.1096	0.867	5	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:1:	4:	N[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(N[6]C[6,6a]C)(CCH)(H)	C(C[6]N[6]2H)(CC[6a]H)(H)	H(C[6]N[6]2C)	C[6](N[6]C[6a]C[6])(N[6]C[6,6a]C)(CCH)(H){1|O<1>,4|C<3>}	C(C[6]N[6]2H)(CC[6a]H)(H)	H(C[6]N[6]2C)	108.1360	0.000	1	108.1360	0.000	1	108.1096	0.867	5	107.9859	6.730	57	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:2:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:N-2:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCN)(H)	C(C[6]C[6,6a]N[6]H)(COO)(NN)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCN)(H){2|H<1>,3|C<3>}	C(C[6]C[6,6a]N[6]H)(COO)(NN)	H(C[6]C[6,6a]N[6]C)	106.1630	0.000	1	106.1630	0.000	1	106.1630	0.000	1	107.0250	1.486	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:2:	4:	N[6]-3:C[6]-3:C-3:H-1:	C[6]-4:C-3:S-2:	C[6]-4:	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCS)(H)	C(C[6]C[6]N[6]H)(CCS)(SCo)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6,6a]H)(C[6]N[6]O)(CCS)(H){1|H<1>,2|C<3>}	C(C[6]C[6]N[6]H)(CCS)(SCo)	H(C[6]C[6]N[6]C)	107.8870	0.000	1	107.8870	0.000	1	107.8870	0.000	1	107.0250	1.486	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:3:	4:	C[5a,6]-3:C[6,6a]-3:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(CCC)(H)	C(C[6]C[5a,6]C[6,6a]H)(CHH)(COO)	H(C[6]C[5a,6]C[6,6a]C)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|N<2>}	C(C[6]C[5a,6]C[6,6a]H)(CHH)(COO)	H(C[6]C[5a,6]C[6,6a]C)	107.9350	0.000	1	107.9350	0.000	1	107.9350	0.000	1	107.5120	0.503	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:3:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CCC)(H)	C(C[6]C[6,6a]N[6]H)(CHH)(CHO)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CCC)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6,6a]N[6]H)(CHH)(CHO)	H(C[6]C[6,6a]N[6]C)	106.6930	0.000	1	106.6930	0.000	1	106.6930	0.000	1	107.5120	0.503	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:3:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-4:C-3:N-3:	C[6]-4:	C[6](C[6]C[6]N)2(CCN)(H)	C(C[6]C[6]2H)(CHN)(NOO)	H(C[6]C[6]2C)	C[6](C[6]C[6]N)2(CCN)(H){1|N<3>,2|H<1>}	C(C[6]C[6]2H)(CHN)(NOO)	H(C[6]C[6]2C)	107.9080	0.000	1	107.9080	0.000	1	107.9080	0.000	1	107.5120	0.503	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:4:	4:	C[6,6a]-3:C[6]-3:C-3:H-1:	C[6]-4:C[6]-3:P-4:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CC[6]P)(H)	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(PO3)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CC[6]P)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(PO3)	H(C[6]C[6,6a]C[6]C)	109.2200	0.000	1	109.2200	0.000	1	109.2200	0.000	1	108.4000	0.968	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:4:	4:	N[6]-3:C[6]-3:C-3:H-1:	C[6]-4:C-3:Si-4:	C[6]-4:	C[6](N[6]C[6]Al)(C[6]C[6]H)(CSiC)(H)	C(C[6]C[6]N[6]H)(CAlSi)(SiC3)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6]Al)(C[6]C[6]H)(CSiC)(H){1|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(CAlSi)(SiC3)	H(C[6]C[6]N[6]C)	107.3270	0.040	2	107.3270	0.002	2	107.3270	0.002	2	108.4000	0.968	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:3:4:	4:	N[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-3:C-4:	C[6]-4:	C[6](N[6]C[6,6a]H)(N[6]C[6]C)(CCC)(H)	C(C[6]N[6]2H)(CC[5a]H)(CH3)	H(C[6]N[6]2C)	C[6](N[6]C[6,6a]H)(N[6]C[6]C)(CCC)(H){1|O<1>,2|C<3>}	C(C[6]N[6]2H)(CC[5a]H)(CH3)	H(C[6]N[6]2C)	109.0630	0.132	2	109.0630	0.017	2	109.0630	0.017	2	108.4000	0.968	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:4:1:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]H)2(CCO)(H)	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]H)2(CCO)(H){1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	104.8460	0.000	1	104.8460	0.000	1	104.8460	0.000	1	106.5630	5.896	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:4:1:	4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]N[6]O)(N[6]C[6]C)(CCO)(H)	C(C[6]C[6]N[6]H)(CH3)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCO)(H){1|O<1>,2|C<4>}	C(C[6]C[6]N[6]H)(CH3)(O)	H(C[6]C[6]N[6]C)	108.2800	0.000	1	108.2800	0.000	1	108.2800	0.000	1	106.5630	5.896	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:4:2:	4:	C[6,6a]-3:N[6]-3:C-3:H-1:	C[6]-4:P-4:N-2:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNP)(H)	C(C[6]C[6,6a]N[6]H)(PO3)(NN)	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNP)(H){2|H<1>,3|C<3>}	C(C[6]C[6,6a]N[6]H)(PO3)(NN)	H(C[6]C[6,6a]N[6]C)	108.8600	0.000	1	108.8600	0.000	1	108.8600	0.000	1	108.8600	0.000	1	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:4:3:	4:	C[6,6]-3:C[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CCHH)(CCH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(CCC)(H){1|O<1>,2|C<3>,2|C<4>}	C(C[6]C[6,6]C[6]H)(CCHH)(CCH)	H(C[6]C[6,6]C[6]C)	107.6610	0.000	1	107.6610	0.000	1	107.6610	0.000	1	107.9358	1.208	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:4:3:	4:	C[6,6a]-3:C-3:C[6]-3:H-1:	C[6]-4:P[6]-4:C[6]-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(CC[6]P[6])(C[6]O[6]O)(H)	C(C[6]C[6,6a]C[6]H)(P[6]O[6]2O)(C[6]C[6]2)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6]P[6])(C[6]O[6]O)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(P[6]O[6]2O)(C[6]C[6]2)	H(C[6]C[6,6a]C[6]C)	109.7030	0.000	1	109.7030	0.000	1	109.7030	0.000	1	107.9358	1.208	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:4:3:	4:	C[6]-3:C[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]C)(C[6]C[6]C)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CCH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]C)(C[6]C[6]C)(CCC)(H){1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)(CH3)(CCH)	H(C[6]C[6]2C)	106.7110	0.000	1	106.7110	0.000	1	106.7110	0.000	1	107.9358	1.208	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:3:3:1:	4:4:3:	4:	C[6]-3:N[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]C)(N[6]C[6]S)(CCC)(H)	C(C[6]C[6]N[6]H)(CH3)(CHH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]C)(N[6]C[6]S)(CCC)(H){1|C<3>,3|H<1>}	C(C[6]C[6]N[6]H)(CH3)(CHH)	H(C[6]C[6]N[6]C)	107.8020	0.315	2	107.8020	0.099	2	107.8020	0.099	2	107.9358	1.208	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	3:4:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	105.6640	0.000	1	105.6640	0.000	1	106.7125	2.199	2	107.1590	1.697	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	3:4:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.7610	0.000	1	107.7610	0.000	1	106.7125	2.199	2	107.1590	1.697	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	3:4:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	N[5]-3:C[6]-4:O-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CN[5]O)(H)	C(N[5]C[5,5,6]S[5])(C[6]C[6]N[6]H)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CN[5]O)(H){3|C<3>,3|H<1>}	C(N[5]C[5,5,6]S[5])(C[6]C[6]N[6]H)(O)	H(C[6]C[6]N[6]C)	108.0520	0.000	1	108.0520	0.000	1	108.0520	0.000	1	107.1590	1.697	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	3:4:3:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]N[6])(C[6]C[6]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CBH)	H(C[6]C[6]2C)	C[6](C[6]C[6]N[6])(C[6]C[6]HH)(CC[6a]C)(H){3|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CBH)	H(C[6]C[6]2C)	107.4540	0.000	1	107.4540	0.000	1	107.8645	0.337	2	107.8645	0.337	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	3:4:3:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CSiH)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]C)(H){1|Si<4>,1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CSiH)	H(C[6]C[6]2C)	108.2750	0.000	1	108.2750	0.000	1	107.8645	0.337	2	107.8645	0.337	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5,6]-3:S[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H)	C(C[6]C[5,6]S[6]H)(OC)(O)	H(C[6]C[5,6]S[6]C)	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	C(C[6]C[5,6]S[6]H)(OC)(O)	H(C[6]C[5,6]S[6]C)	108.7850	0.000	1	108.7850	0.000	1	108.7850	0.000	1	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	H(C[6]C[5a,6]C[5,6]C)	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	H(C[6]C[5a,6]C[5,6]C)	108.6310	0.000	1	108.6310	0.000	1	108.6662	0.540	6	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	C(C[6]C[5a,6]C[5,6]H)(OH)(O)	H(C[6]C[5a,6]C[5,6]C)	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[5a,6]C[5,6]H)(OH)(O)	H(C[6]C[5a,6]C[5,6]C)	109.2407	0.123	3	109.2407	0.015	3	108.6662	0.540	6	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6a]C[5]C[6])(COO)(H)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	H(C[6]C[5a,6]C[5,6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6a]C[5]C[6])(COO)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,5|C<3>}	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	H(C[6]C[5a,6]C[5,6]C)	107.8220	0.502	2	107.8220	0.252	2	108.6662	0.540	6	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	H(C[6]C[5a,6]C[6,6]C)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	H(C[6]C[5a,6]C[6,6]C)	108.5190	0.000	1	108.5190	0.000	1	108.0498	0.281	5	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	C(C[6]C[5a,6]C[6,6]H)(OH)(O)	H(C[6]C[5a,6]C[6,6]C)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[6]C[5a,6]C[6,6]H)(OH)(O)	H(C[6]C[5a,6]C[6,6]C)	108.5640	0.000	1	108.5640	0.000	1	108.0498	0.281	5	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]H)(COO)(H)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	H(C[6]C[5a,6]C[6,6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	H(C[6]C[5a,6]C[6,6]C)	107.3650	0.000	1	107.3650	0.000	1	108.0498	0.281	5	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	H(C[6]C[5a,6]C[6,6]C)	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	H(C[6]C[5a,6]C[6,6]C)	107.9005	0.353	2	107.9005	0.125	2	108.0498	0.281	5	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(COO)(H){1|C<2>,1|H<1>,2|C<3>,2|N<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	108.5880	0.000	1	108.5880	0.000	1	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	108.6535	0.220	2	108.6535	0.048	2	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(COO)(H){1|C<4>,1|H<1>,6|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	109.2097	0.388	3	109.2097	0.150	3	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(COO)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	108.4670	0.000	1	108.4670	0.000	1	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	108.1990	0.928	2	108.1990	0.861	2	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[5,6]HH)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[5,6]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	108.6420	0.000	1	108.6420	0.000	1	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	108.1970	0.677	2	108.1970	0.459	2	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	108.9680	0.000	1	108.9680	0.000	1	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<3>,2|C<3>,2|O<2>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	106.5010	0.000	1	107.4950	1.976	2	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H){1|N<3>,1|O<2>,3|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	108.4890	0.000	1	107.4950	1.976	2	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]C)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,4|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	109.6790	1.031	3	109.6790	1.062	3	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H)	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H){2|H<1>,6|C<3>}	C(C[6]C[5a,6]C[6]H)(OC)(O)	H(C[6]C[5a,6]C[6]C)	108.8780	0.057	2	108.8780	0.003	2	108.7088	0.713	20	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:N-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6,6]C[6]H)(NC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|N<2>}	C(C[6]C[6,6]C[6]H)(NC)(O)	H(C[6]C[6,6]C[6]C)	106.4610	0.000	1	106.4610	0.000	1	106.4610	0.000	1	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(COO)(H)	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	H(C[6]C[6,6a]C[5,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	H(C[6]C[6,6a]C[5,6]C)	107.1070	0.000	1	107.1070	0.000	1	107.5220	0.344	2	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(COO)(H)	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	H(C[6]C[6,6a]C[5,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(COO)(H){1|H<1>,2|C<4>,3|C<3>}	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	H(C[6]C[6,6a]C[5,6]C)	107.9370	0.000	1	107.9370	0.000	1	107.5220	0.344	2	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O[6])(COO)(H)	C(C[6]C[6,6a]C[6,6]H)(OC)(O)	H(C[6]C[6,6a]C[6,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O[6])(COO)(H){2|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6,6a]C[6,6]H)(OC)(O)	H(C[6]C[6,6a]C[6,6]C)	108.0040	0.000	1	108.0040	0.000	1	108.0040	0.000	1	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	106.6840	0.000	1	106.6840	0.000	1	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(COO)(H){1|H<1>,7|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	109.1840	0.000	1	109.1840	0.000	1	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(COO)(H){1|N<3>,1|O<2>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	107.5060	0.000	1	107.5060	0.000	1	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	106.3590	0.000	1	106.3590	0.000	1	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	107.2850	0.260	2	107.2850	0.068	2	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HP)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HP)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	108.4100	0.000	1	108.4100	0.000	1	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	107.1630	0.000	1	107.1630	0.000	1	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	108.6800	0.000	1	109.9800	1.686	3	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|H<1>,1|O<2>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	110.6300	0.915	2	109.9800	1.686	3	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	107.5030	0.000	1	107.7173	0.589	4	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,1|S<4>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	107.7887	0.924	3	107.7173	0.589	4	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	108.2130	0.000	1	106.5118	3.015	4	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	105.9447	1.610	3	106.5118	3.015	4	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)(COO)(H){1|H<1>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	110.1140	0.000	1	110.1140	0.000	1	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H){1|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(OC)(O)	H(C[6]C[6,6a]C[6]C)	107.7550	0.323	3	107.7550	0.104	3	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)(H)	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(OH)(O)	H(C[6]C[6,6a]C[6]C)	107.4990	0.564	3	107.4990	0.318	3	107.7926	1.931	26	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:N-2:H-1:	C[6]-4:	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CHN)(H)	C(C[6]C[6]2H)(NC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CHN)(H){2|C<3>,2|H<1>}	C(C[6]C[6]2H)(NC)(H)	H(C[6]C[6]2C)	109.0200	0.000	1	109.0200	0.000	1	109.0200	0.000	1	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]O)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a,6]O)(C[6]C[6]CH)(COO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.5830	0.000	1	108.5830	0.000	1	107.0278	3.105	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.3095	0.056	2	107.9793	0.329	3	107.0278	3.105	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.3190	0.000	1	107.9793	0.329	3	107.0278	3.105	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]H)(C[6]C[6]OO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]H)(C[6]C[6]OO)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.1450	0.000	1	108.1450	0.000	1	107.0278	3.105	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H){5|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	105.2345	1.806	4	105.2345	3.262	4	107.0278	3.105	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]O[6]HO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6])(C[6]O[6]HO)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.9150	0.000	1	107.9150	0.000	1	107.0278	3.105	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]N[6,6]O)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]N[6,6]O)(C[6]C[6]CH)(COO)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.7870	0.000	1	107.7870	0.000	1	107.0278	3.105	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[4,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]CN)(COO)(H)	C(C[6]N[4,6]C[6]H)(OC)(O)	H(C[6]N[4,6]C[6]C)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]CN)(COO)(H){1|C<4>,1|O<1>,1|S<4>,3|H<1>}	C(C[6]N[4,6]C[6]H)(OC)(O)	H(C[6]N[4,6]C[6]C)	108.6953	0.550	3	108.6953	0.302	3	108.3577	0.657	4	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[4,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]HH)(COO)(H)	C(C[6]N[4,6]C[6]H)(OC)(O)	H(C[6]N[4,6]C[6]C)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,1|O<1>,3|C<4>}	C(C[6]N[4,6]C[6]H)(OC)(O)	H(C[6]N[4,6]C[6]C)	107.3450	0.000	1	107.3450	0.000	1	108.3577	0.657	4	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5,6]-3:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5,6]C[5,3x6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H)	C(C[6]C[6,6]N[5,6]H)(OC)(O)	H(C[6]C[6,6]N[5,6]C)	C[6](N[5,6]C[5,3x6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C(C[6]C[6,6]N[5,6]H)(OC)(O)	H(C[6]C[6,6]N[5,6]C)	109.4600	0.000	1	109.4600	0.000	1	109.5625	0.021	2	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5,6]-3:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5,6]C[5,5,6,6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H)	C(C[6]C[6,6]N[5,6]H)(OC)(O)	H(C[6]C[6,6]N[5,6]C)	C[6](N[5,6]C[5,5,6,6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C(C[6]C[6,6]N[5,6]H)(OC)(O)	H(C[6]C[6,6]N[5,6]C)	109.6650	0.000	1	109.6650	0.000	1	109.5625	0.021	2	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5,6]C[5,5]C[5,6])(C[6]C[6]HH)(COO)(H)	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	C[6](N[5,6]C[5,5]C[5,6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	109.3740	0.000	1	109.3740	0.000	1	107.9034	0.648	7	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5,6]C[5,6]C[5])(C[6]C[3,6]HH)(COO)(H)	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	C[6](N[5,6]C[5,6]C[5])(C[6]C[3,6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	107.4540	0.000	1	107.4540	0.000	1	107.9034	0.648	7	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)(H)	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	108.3300	0.000	1	108.3300	0.000	1	107.9034	0.648	7	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5,6]C[5,6]C[5])(C[6]C[5a,6]HH)(COO)(H)	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5a,6]HH)(COO)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	107.4600	0.000	1	107.4600	0.000	1	107.9034	0.648	7	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,1|O<1>,4|C<4>}	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	106.8480	0.000	1	107.5687	0.404	3	107.9034	0.648	7	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|O<1>,3|C<4>,3|H<1>}	C(C[6]N[5,6]C[6]H)(OC)(O)	H(C[6]N[5,6]C[6]C)	107.9290	0.173	2	107.5687	0.404	3	107.9034	0.648	7	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5,6]-3:P[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5,6]B[5,5a]N[5,6])(P[6]O[6]CC)(COO)(H)	C(C[6]N[5,6]P[6]H)(OC)(O)	H(C[6]N[5,6]P[6]C)	C[6](N[5,6]B[5,5a]N[5,6])(P[6]O[6]CC)(COO)(H){1|B<4>,1|P<4>,3|O<2>}	C(C[6]N[5,6]P[6]H)(OC)(O)	H(C[6]N[5,6]P[6]C)	107.3770	0.000	1	107.3770	0.000	1	107.3770	0.000	1	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5a,6]-3:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	C(C[6]N[5a,6]C[5,6]H)(OC)(O)	H(C[6]N[5a,6]C[5,6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	C(C[6]N[5a,6]C[5,6]H)(OC)(O)	H(C[6]N[5a,6]C[5,6]C)	108.8230	0.294	2	108.8230	0.087	2	108.8230	0.087	2	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]N[6]H)(COO)(H)	C(C[6]N[5a,6]C[6]H)(OH)(O)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	C(C[6]N[5a,6]C[6]H)(OH)(O)	H(C[6]N[5a,6]C[6]C)	108.2620	0.000	1	108.2620	0.000	1	108.0627	0.445	8	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H)	C(C[6]N[5a,6]C[6]H)(OC)(O)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]N[5a,6]C[6]H)(OC)(O)	H(C[6]N[5a,6]C[6]C)	108.4800	0.000	1	108.4800	0.000	1	108.0627	0.445	8	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H)	C(C[6]N[5a,6]C[6]H)(OH)(O)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,5|C<3>}	C(C[6]N[5a,6]C[6]H)(OH)(O)	H(C[6]N[5a,6]C[6]C)	108.3957	0.276	3	108.2364	0.136	5	108.0627	0.445	8	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H)	C(C[6]N[5a,6]C[6]H)(OH)(O)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	C(C[6]N[5a,6]C[6]H)(OH)(O)	H(C[6]N[5a,6]C[6]C)	107.9975	0.449	2	108.2364	0.136	5	108.0627	0.445	8	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H)	C(C[6]N[5a,6]C[6]H)(OC)(O)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H){1|N<2>,4|C<3>}	C(C[6]N[5a,6]C[6]H)(OC)(O)	H(C[6]N[5a,6]C[6]C)	106.5780	0.000	1	106.5780	0.000	1	108.0627	0.445	8	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6,6]C[3x6]C[6])(C[6]O[6]HH)(COO)(H)	C(C[6]N[6,6]C[6]H)(OC)(O)	H(C[6]N[6,6]C[6]C)	C[6](N[6,6]C[3x6]C[6])(C[6]O[6]HH)(COO)(H){1|O<1>,2|C<3>,2|C<4>}	C(C[6]N[6,6]C[6]H)(OC)(O)	H(C[6]N[6,6]C[6]C)	107.6020	0.000	1	107.6020	0.000	1	103.2743	14.253	4	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(COO)(H)	C(C[6]N[6,6]C[6]H)(OC)(O)	H(C[6]N[6,6]C[6]C)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(COO)(H){1|O<1>,2|C<3>,3|C<4>}	C(C[6]N[6,6]C[6]H)(OC)(O)	H(C[6]N[6,6]C[6]C)	100.4900	0.000	1	100.4900	0.000	1	103.2743	14.253	4	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6,6]C[6,6]C[6])(C[6]C[5a,6]HH)(COO)(H)	C(C[6]N[6,6]C[6]H)(OC)(O)	H(C[6]N[6,6]C[6]C)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5a,6]HH)(COO)(H){1|O<1>,2|C<3>,3|C<4>}	C(C[6]N[6,6]C[6]H)(OC)(O)	H(C[6]N[6,6]C[6]C)	99.7562	0.000	1	99.7562	0.000	1	103.2743	14.253	4	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]N[6,6]C[6]H)(OC)(O)	H(C[6]N[6,6]C[6]C)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6]N[6,6]C[6]H)(OC)(O)	H(C[6]N[6,6]C[6]C)	105.2490	0.000	1	105.2490	0.000	1	103.2743	14.253	4	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.4847	1.961	3	107.4847	3.846	3	107.8483	2.728	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6,6]N)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6,6]N)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.7510	0.000	1	108.7510	0.000	1	107.8483	2.728	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6,6a]C)(C[6]C[6]HO)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6,6a]C)(C[6]C[6]HO)(COO)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	105.3190	0.000	1	105.3190	0.000	1	107.8483	2.728	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	106.5450	0.000	1	106.5450	0.000	1	107.8483	2.728	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(COO)(H){2|C<3>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	107.7080	0.000	1	107.7080	0.000	1	107.8483	2.728	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.3250	0.164	2	108.3250	0.027	2	107.8483	2.728	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.9290	0.000	1	109.4520	4.639	2	107.8483	2.728	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	110.9750	0.000	1	109.4520	4.639	2	107.8483	2.728	11	107.8804	2.679	113	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:2:	4:	C[6,6a]-3:N[6]-4:C-3:H-1:	C[6]-4:C-2:C-2:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]CC)(CCC)(H)	C(C[6]C[6,6a]N[6]H)(CN)2	H(C[6]C[6,6a]N[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]CC)(CCC)(H){1|H<1>,4|C<3>}	C(C[6]C[6,6a]N[6]H)(CN)2	H(C[6]C[6,6a]N[6]C)	111.0565	0.998	2	111.0565	0.995	2	111.0565	0.995	2	111.0565	0.995	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:2:4:	4:	P[6]-3:C[6]-4:C-3:H-1:	C[6]-4:P-2:C-4:	C[6]-4:	C[6](P[6]C[6a]C[6])(C[6]C[6]HH)(CCP)(H)	C(C[6]C[6]P[6]H)(PC[6a])(CH3)	H(C[6]C[6]P[6]C)	C[6](P[6]C[6a]C[6])(C[6]C[6]HH)(CCP)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]P[6]H)(PC[6a])(CH3)	H(C[6]C[6]P[6]C)	109.6990	0.170	2	109.6990	0.029	2	109.6990	0.029	2	109.6990	0.029	2	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[5,6]-3:S[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(CC[6a]O)(H)	C(C[6]C[5,6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]S[6]C)	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(CC[6a]O)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	C(C[6]C[5,6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]S[6]C)	108.0380	0.000	1	108.0380	0.000	1	108.0380	0.000	1	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(CNO)(H)	C(C[6]C[5a,6]C[6,6]H)(NC[6]H)(O)	H(C[6]C[5a,6]C[6,6]C)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(CNO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(C[6]C[5a,6]C[6,6]H)(NC[6]H)(O)	H(C[6]C[5a,6]C[6,6]C)	108.1470	0.000	1	108.1470	0.000	1	108.1470	0.000	1	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(CCH)(H)	C(C[6]C[5a,6]C[6]H)(CHH)(H)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(CCH)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[5a,6]C[6]H)(CHH)(H)	H(C[6]C[5a,6]C[6]C)	107.6280	0.000	1	107.6280	0.000	1	109.0654	0.745	5	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH)(H)	C(C[6]C[5a,6]C[6]H)(CHH)(H)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH)(H){1|C<4>,1|N<3>,1|S<4>,2|C<3>}	C(C[6]C[5a,6]C[6]H)(CHH)(H)	H(C[6]C[5a,6]C[6]C)	108.8990	0.000	1	109.2535	0.251	2	109.0654	0.745	5	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH)(H)	C(C[6]C[5a,6]C[6]H)(CHH)(H)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCH)(H){1|N<3>,2|C<3>,2|C<4>}	C(C[6]C[5a,6]C[6]H)(CHH)(H)	H(C[6]C[5a,6]C[6]C)	109.6080	0.000	1	109.2535	0.251	2	109.0654	0.745	5	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]CH)(CCH)(H)	C(C[6]C[5a,6]C[6]H)(CC[6a]H)(H)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]O[6]CH)(CCH)(H){1|C<4>,1|N<3>,2|C<3>}	C(C[6]C[5a,6]C[6]H)(CC[6a]H)(H)	H(C[6]C[5a,6]C[6]C)	109.5960	0.170	2	109.5960	0.029	2	109.0654	0.745	5	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6,6]C[6]H)(NCH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H){1|O<1>,1|O<2>,2|C<4>,2|N<3>}	C(C[6]C[6,6]C[6]H)(NCH)(O)	H(C[6]C[6,6]C[6]C)	105.9370	0.000	1	105.9370	0.000	1	105.9370	0.000	1	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[5,6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]2H)(CCH)(H)	C(C[6]C[6,6a]C[5,6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[5,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]2H)(CCH)(H){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	C(C[6]C[6,6a]C[5,6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[5,6]C)	106.7310	0.018	2	106.7310	0.000	2	107.5583	0.380	11	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[5,6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCH)(H)	C(C[6]C[6,6a]C[5,6]H)(CCH)(H)	H(C[6]C[6,6a]C[5,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCH)(H){1|C<3>,1|O<1>,1|S<2>,2|H<1>,4|C<4>}	C(C[6]C[6,6a]C[5,6]H)(CCH)(H)	H(C[6]C[6,6a]C[5,6]C)	107.8698	0.368	8	107.8698	0.136	8	107.5583	0.380	11	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[5,6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCH)(H)	C(C[6]C[6,6a]C[5,6]H)(CHH)(H)	H(C[6]C[6,6a]C[5,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCH)(H){1|N<4>,2|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6a]C[5,6]H)(CHH)(H)	H(C[6]C[6,6a]C[5,6]C)	106.7210	0.000	1	106.7210	0.000	1	107.5583	0.380	11	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6,6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCH)(H)	C(C[6]C[6,6a]C[6,6]H)(CHH)(H)	H(C[6]C[6,6a]C[6,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCH)(H){2|H<1>,2|O<1>,3|C<3>,3|N<3>}	C(C[6]C[6,6a]C[6,6]H)(CHH)(H)	H(C[6]C[6,6a]C[6,6]C)	107.1290	0.000	1	107.1290	0.000	1	107.1290	0.000	1	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6,6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,3|C<3>,5|H<1>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6,6]C)	107.5100	0.000	1	107.5100	0.000	1	107.5100	0.000	1	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]HN)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CCC)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[5a,6,6a]C[6a])(C[6]C[6]HN)(CCH)(H){3|C<3>,3|H<1>}	C(C[6]C[6,6a]C[6]H)(CCC)(H)	H(C[6]C[6,6a]C[6]C)	108.3087	0.830	3	108.3087	0.689	3	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CCH)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	108.9620	0.000	1	108.9620	0.000	1	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]H)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]C[6]H)(CCH)(H){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[6]C)	108.7770	0.000	1	108.7770	0.000	1	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HO)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CHN)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HO)(CCH)(H){1|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(CHN)(H)	H(C[6]C[6,6a]C[6]C)	108.3290	0.000	1	108.3290	0.000	1	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CCH)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	110.6890	0.000	1	110.6890	0.000	1	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	106.5100	0.000	1	107.0242	0.130	4	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	107.2615	0.112	2	107.0242	0.130	4	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CCH)(H){1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	107.0640	0.000	1	107.0242	0.130	4	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[6]C)	106.7530	0.000	1	107.6600	1.645	2	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[6]C)	108.5670	0.000	1	107.6600	1.645	2	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]C)(CCH)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	107.0280	0.000	1	107.0280	0.000	1	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CCH)(H){1|O<2>,2|H<1>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(CC[6a]H)(H)	H(C[6]C[6,6a]C[6]C)	108.6000	0.321	2	108.6000	0.103	2	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(CCH)(H)	H(C[6]C[6,6a]C[6]C)	107.7960	0.000	1	107.7960	0.000	1	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6,6a]C[6]H)(CHH)(H)	H(C[6]C[6,6a]C[6]C)	107.7330	0.000	1	107.7330	0.000	1	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CCC)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]CH)(CCH)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(CCC)(H)	H(C[6]C[6,6a]C[6]C)	107.9330	0.262	3	107.9330	0.069	3	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]CH)(CCH)(H){1|C<4>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(CCH)(H)	H(C[6]C[6,6a]C[6]C)	106.5850	0.669	2	106.5850	0.447	2	107.9055	1.040	23	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[5]-3:H-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CC[5]H)(H)	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CC[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	H(C[6]C[6,6a]C[6]C)	108.7465	0.100	2	108.7465	0.010	2	108.7465	0.010	2	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	104.9190	0.000	1	104.9190	0.000	1	107.3531	1.734	8	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]C[6a]H)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]C[6a]H)(CC[6a]O)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	107.0630	0.000	1	107.0630	0.000	1	107.3531	1.734	8	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(CC[6a]O)(H){2|C<4>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	107.9280	0.000	1	107.9280	0.000	1	107.3531	1.734	8	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	108.0070	0.000	1	108.0070	0.000	1	107.3531	1.734	8	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CC[6a]O)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	107.4500	0.000	1	107.4500	0.000	1	107.3531	1.734	8	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	107.5990	2.102	2	107.8193	2.354	3	107.3531	1.734	8	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H){3|H<1>,5|C<3>}	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6]C)	108.2600	0.000	1	107.8193	2.354	3	107.3531	1.734	8	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CNO)(H)	C(C[6]C[6,6a]C[6]H)(NCH)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CNO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C(C[6]C[6,6a]C[6]H)(NCH)(O)	H(C[6]C[6,6a]C[6]C)	109.9410	0.000	1	109.9410	0.000	1	109.2720	0.895	2	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(CNO)(H)	C(C[6]C[6,6a]C[6]H)(NCH)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(CNO)(H){1|H<1>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(NCH)(O)	H(C[6]C[6,6a]C[6]C)	108.6030	0.000	1	108.6030	0.000	1	109.2720	0.895	2	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]N[6]H)(CN[5]O)(H)	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]N[6]H)(CN[5]O)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[6,6a]C[6]C)	109.1590	0.597	2	109.1590	0.356	2	109.1590	0.356	2	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5]C[6])(C[6]N[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5]C[6])(C[6]N[6]HH)(CCH)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	106.4730	0.160	2	106.4730	0.026	2	106.4730	0.026	2	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,2|C<4>}	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	107.2060	0.000	1	107.2060	0.000	1	108.2763	2.640	3	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NC[5]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(NC[5]H)(O)	H(C[6]C[6]2C)	110.1460	0.000	1	108.8115	3.562	2	108.2763	2.640	3	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NC[5]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,2|C<4>}	C(C[6]C[6]2H)(NC[5]H)(O)	H(C[6]C[6]2C)	107.4770	0.000	1	108.8115	3.562	2	108.2763	2.640	3	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	N[5,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](N[5,6]C[5,6]N[5])(C[6]C[5,6]HO)(CCH)(H)	C(C[6]N[5,6]C[6]H)(CHH)(H)	H(C[6]N[5,6]C[6]C)	C[6](N[5,6]C[5,6]N[5])(C[6]C[5,6]HO)(CCH)(H){1|C<2>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C(C[6]N[5,6]C[6]H)(CHH)(H)	H(C[6]N[5,6]C[6]C)	107.4370	0.000	1	107.4370	0.000	1	107.4370	0.000	1	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(CCH)(H)	C(C[6]N[5a,6]C[6]H)(CHH)(H)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]HH)(CCH)(H){2|C<4>,3|C<3>}	C(C[6]N[5a,6]C[6]H)(CHH)(H)	H(C[6]N[5a,6]C[6]C)	109.0210	0.000	1	109.0210	0.000	1	109.4535	1.599	6	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CCH)(H)	C(C[6]N[5a,6]C[6]H)(CHH)(H)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CCH)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C(C[6]N[5a,6]C[6]H)(CHH)(H)	H(C[6]N[5a,6]C[6]C)	108.6350	0.848	3	108.6350	0.720	3	109.4535	1.599	6	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CCH)(H)	C(C[6]N[5a,6]C[6]H)(CHH)(H)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CCH)(H){1|C<3>,1|C<4>,1|N<2>}	C(C[6]N[5a,6]C[6]H)(CHH)(H)	H(C[6]N[5a,6]C[6]C)	110.8975	0.432	2	110.8975	0.187	2	109.4535	1.599	6	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	N[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(CC[6a]O)(H)	C(C[6]N[5a,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]N[5a,6]C[6]C)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	C(C[6]N[5a,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]N[5a,6]C[6]C)	109.1660	0.000	1	109.1660	0.000	1	109.1660	0.000	1	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	N[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H)	C(C[6]N[6,6a]C[6]H)(CHH)(H)	H(C[6]N[6,6a]C[6]C)	C[6](N[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CCH)(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	C(C[6]N[6,6a]C[6]H)(CHH)(H)	H(C[6]N[6,6a]C[6]C)	108.2720	0.000	1	108.2720	0.000	1	108.2720	0.000	1	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[5,6]CC)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]CC)(CCH)(H){1|H<1>,5|C<3>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	109.2480	0.000	1	108.8425	0.329	2	108.8425	0.329	2	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:1:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](N[6]C[6a]C[6])(C[6]C[5,6]CC)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6a]C[6])(C[6]C[5,6]CC)(CCH)(H){6|C<3>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	108.4370	0.000	1	108.8425	0.329	2	108.8425	0.329	2	108.0715	1.380	74	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:3:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(CCC)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CH)(CCC)(H){1|O<2>,3|C<3>}	C(C[6]C[6,6a]C[6]H)(CCH)(COO)	H(C[6]C[6,6a]C[6]C)	107.3845	0.233	2	107.3845	0.054	2	107.3845	0.054	2	107.3860	0.096	6	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:3:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[3,6,6]O)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[3,6,6]O)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	107.1930	0.000	1	107.1930	0.000	1	107.3867	0.141	4	107.3860	0.096	6	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:3:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CCH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]C)(C[6]C[6]HH)(CCC)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCH)(COO)	H(C[6]C[6]2C)	106.9570	0.000	1	106.9570	0.000	1	107.3867	0.141	4	107.3860	0.096	6	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:3:3:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CCC)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	107.6985	0.084	2	107.6985	0.007	2	107.3867	0.141	4	107.3860	0.096	6	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:1:	4:	C[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[5,6]C[6,6])(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5,6]C[6,6])(C[6]C[6]HH)(CCO)(H){1|C<3>,1|O<2>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(C[6]C[6,6]C[6]C)	108.5160	0.000	1	108.5160	0.000	1	108.5160	0.000	1	107.6488	0.252	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)(H){1|S<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	H(C[6]C[6,6a]C[6]C)	107.5490	0.103	2	107.5490	0.011	2	107.4617	0.028	3	107.6488	0.252	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:1:	4:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)(H)	C(C[6]C[6,6a]C[6]H)(CH3)(O)	H(C[6]C[6,6a]C[6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6a]C[6]H)(CH3)(O)	H(C[6]C[6,6a]C[6]C)	107.2870	0.000	1	107.2870	0.000	1	107.4617	0.028	3	107.6488	0.252	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:1:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CCO)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.3430	0.000	1	107.3430	0.000	1	107.3430	0.000	1	107.6488	0.252	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:3:	4:	C[5a,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCC)(H)	C(C[6]C[5a,6]C[6]H)(CH3)(CHH)	H(C[6]C[5a,6]C[6]C)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CCC)(H){1|C<4>,1|N<3>,1|S<4>,2|C<3>}	C(C[6]C[5a,6]C[6]H)(CH3)(CHH)	H(C[6]C[5a,6]C[6]C)	107.9250	0.000	1	107.9250	0.000	1	107.9250	0.000	1	107.0309	0.182	14	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:3:	4:	C[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CCHH)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5,6,6]C[6])(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CCHH)(CHH)	H(C[6]C[6,6]C[6]C)	107.1580	0.000	1	107.1580	0.000	1	107.3020	0.041	2	107.0309	0.182	14	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:3:	4:	C[6,6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CCC)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	107.4460	0.000	1	107.4460	0.000	1	107.3020	0.041	2	107.0309	0.182	14	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:3:	4:	C[6,6a]-3:C[5,6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]2C[6])(CCC)(H)	C(C[6]C[6,6a]C[5,6]H)(CH3)(CHH)	H(C[6]C[6,6a]C[5,6]C)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]2C[6])(CCC)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6,6a]C[5,6]H)(CH3)(CHH)	H(C[6]C[6,6a]C[5,6]C)	106.3500	0.000	1	106.3500	0.000	1	106.3500	0.000	1	107.0309	0.182	14	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:3:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CCHH)(CCH)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]C)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCHH)(CCH)	H(C[6]C[6]2C)	106.9442	0.326	5	106.9442	0.106	5	106.9299	0.139	7	107.0309	0.182	14	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:3:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CCC)(H){1|C<4>,1|S<4>,4|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.3440	0.000	1	107.3440	0.000	1	106.9299	0.139	7	107.0309	0.182	14	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:3:	4:	C[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CCC)(H){1|C<4>,1|N<3>,1|S<4>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.4440	0.000	1	106.4440	0.000	1	106.9299	0.139	7	107.0309	0.182	14	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:3:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](N[6]C[6,6]S)(C[6]O[6]HH)(CCC)(H)	C(C[6]C[6]N[6]H)(CH3)(CHH)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6,6]S)(C[6]O[6]HH)(CCC)(H){1|H<1>,2|C<4>}	C(C[6]C[6]N[6]H)(CH3)(CHH)	H(C[6]C[6]N[6]C)	106.9500	0.000	1	106.9500	0.000	1	107.0147	0.006	3	107.0309	0.182	14	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	3:4:3:1:	4:4:3:	4:	N[6]-3:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](N[6]N[6,6]C)(C[6]N[6]HH)(CCC)(H)	C(C[6]C[6]N[6]H)(CH3)(CHH)	H(C[6]C[6]N[6]C)	C[6](N[6]N[6,6]C)(C[6]N[6]HH)(CCC)(H){1|S<4>,2|C<4>}	C(C[6]C[6]N[6]H)(CH3)(CHH)	H(C[6]C[6]N[6]C)	107.0470	0.069	2	107.0470	0.005	2	107.0147	0.006	3	107.0309	0.182	14	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:1:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(CHO)(H)	C(C[6]C[6]O[6]H)(H)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(CHO)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]O[6]H)(H)(O)	H(C[6]C[6]O[6]C)	108.2040	0.000	1	108.2040	0.000	1	108.2040	0.000	1	108.3080	6.425	4	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:1:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(O)2	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	C(C[6]C[6]O[6]H)(O)2	H(C[6]C[6]O[6]C)	104.7980	0.000	1	108.3427	9.630	3	108.3427	9.630	3	108.3080	6.425	4	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:1:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(O)2	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]O[6]H)(O)2	H(C[6]C[6]O[6]C)	110.1150	0.642	2	108.3427	9.630	3	108.3427	9.630	3	108.3080	6.425	4	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[5,6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-2:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[5,6])(CCH)(H)	C(C[6]C[5,6]O[6]H)(CC)(H)	H(C[6]C[5,6]O[6]C)	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[5,6])(CCH)(H){2|C<4>,2|H<1>,2|O<2>}	C(C[6]C[5,6]O[6]H)(CC)(H)	H(C[6]C[5,6]O[6]C)	109.9420	0.000	1	109.9420	0.000	1	109.9420	0.000	1	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[5,6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(COO)(H)	C(C[6]C[5,6]O[6]H)(OC)(O)	H(C[6]C[5,6]O[6]C)	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(COO)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C(C[6]C[5,6]O[6]H)(OC)(O)	H(C[6]C[5,6]O[6]C)	107.7840	0.000	1	107.7840	0.000	1	107.7840	0.000	1	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[5a,6,6]C[6,6a]C)(O[6]C[6])(COO)(H)	C(C[6]C[6,6]O[6]H)(OC)(O)	H(C[6]C[6,6]O[6]C)	C[6](C[6,6]C[5a,6,6]C[6,6a]C)(O[6]C[6])(COO)(H){1|O<1>,4|C<3>}	C(C[6]C[6,6]O[6]H)(OC)(O)	H(C[6]C[6,6]O[6]C)	108.7280	0.000	1	108.7280	0.000	1	108.7280	0.000	1	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H){1|C<3>,1|N<3>,1|O<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.5550	0.000	1	108.5550	0.000	1	108.6778	0.133	6	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|C<4>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.4105	0.298	2	108.4543	0.050	3	108.6778	0.133	6	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.5420	0.000	1	108.4543	0.050	3	108.6778	0.133	6	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	109.2820	0.000	1	109.2820	0.000	1	108.6778	0.133	6	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	108.8670	0.000	1	108.8670	0.000	1	108.6778	0.133	6	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N-2:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(CHN)(H)	C(C[6]C[6]O[6]H)(NN)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(CHN)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]O[6]H)(NN)(H)	H(C[6]C[6]O[6]C)	110.0070	0.000	1	110.0070	0.000	1	110.0070	0.000	1	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[3,6]CC)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[3,6]CC)(O[6]C[6])(COO)(H){1|H<1>,2|C<4>,2|O<2>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	108.9340	0.000	1	108.9340	0.000	1	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	107.9427	0.257	3	107.9427	0.066	3	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	110.1760	0.000	1	110.1760	0.000	1	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	108.4080	0.874	3	108.5004	0.423	5	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	108.8620	0.000	1	108.5004	0.423	5	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	108.4160	0.000	1	108.5004	0.423	5	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|I<1>,1|O<2>,2|H<1>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	108.5020	0.000	2	108.3948	9.901	9	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	108.7785	0.627	2	108.3948	9.901	9	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	107.9582	5.071	4	108.3948	9.901	9	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|Se<2>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	109.1590	0.000	1	108.3948	9.901	9	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OH)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]O[6]H)(OH)(O)	H(C[6]C[6]O[6]C)	109.4750	0.879	3	109.4750	0.773	3	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	109.7550	0.000	1	109.7550	0.000	1	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	109.6610	0.330	2	109.6610	0.109	2	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H)	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H){1|O<2>,2|C<4>}	C(C[6]C[6]O[6]H)(OC)(O)	H(C[6]C[6]O[6]C)	106.7690	0.000	1	106.7690	0.000	1	108.6640	3.845	26	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]CH)(S[6]C[6,6a])(COO)(H)	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[5a,6]CH)(S[6]C[6,6a])(COO)(H){3|C<3>}	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	106.3520	0.000	1	106.3520	0.000	1	106.8475	0.491	2	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:2:1:	4:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(S[6]C[6])(COO)(H)	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6]HO)(S[6]C[6])(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	107.3430	0.000	1	107.3430	0.000	1	106.8475	0.491	2	108.6181	2.920	38	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[3x6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[3x6]C[3x6]C[6]2)(O[6]N[5,6])(CCH)(H)	C(C[6]C[3x6]O[6]H)(CCC)(H)	H(C[6]C[3x6]O[6]C)	C[6](C[3x6]C[3x6]C[6]2)(O[6]N[5,6])(CCH)(H){1|O<2>,4|C<4>,5|H<1>}	C(C[6]C[3x6]O[6]H)(CCC)(H)	H(C[6]C[3x6]O[6]C)	108.5585	0.142	2	108.5585	0.020	2	108.2270	0.291	4	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[3x6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[3x6]C[4x6]C[6,6]C)(O[6]N[6])(CCH)(H)	C(C[6]C[3x6]O[6]H)(CCC)(H)	H(C[6]C[3x6]O[6]C)	C[6](C[3x6]C[4x6]C[6,6]C)(O[6]N[6])(CCH)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[3x6]O[6]H)(CCC)(H)	H(C[6]C[3x6]O[6]C)	107.8955	0.643	2	107.8955	0.413	2	108.2270	0.291	4	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[5,6,6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(O[6]C[6])(CCH)(H)	C(C[6]C[5,6,6]O[6]H)(CHH)(H)	H(C[6]C[5,6,6]O[6]C)	C[6](C[5,6,6]C[5,5,6]C[5,6,6]H)(O[6]C[6])(CCH)(H){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[5,6,6]O[6]H)(CHH)(H)	H(C[6]C[5,6,6]O[6]C)	109.5510	0.000	1	109.5510	0.000	1	109.5510	0.000	1	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[5,6]-4:N[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(N[6]C[6])(CCH)(H)	C(C[6]C[5,6]N[6]H)(CHH)(H)	H(C[6]C[5,6]N[6]C)	C[6](C[5,6]C[5,6]O[5]H)(N[6]C[6])(CCH)(H){1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[5,6]N[6]H)(CHH)(H)	H(C[6]C[5,6]N[6]C)	106.7380	0.000	1	106.7380	0.000	1	106.7380	0.000	1	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[5,6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]C[5])(O[6]C[6,6])(CC[6a]O)(H)	C(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]O[6]C)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(O[6]C[6,6])(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]O[6]C)	108.2115	0.046	2	108.2115	0.002	2	108.2115	0.002	2	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[5,6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5]2N[6])(S[6]C[5a,6])(CC[6a]O)(H)	C(C[6]C[5,6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]S[6]C)	C[6](C[5,6]C[5]2N[6])(S[6]C[5a,6])(CC[6a]O)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C(C[6]C[5,6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]S[6]C)	113.0400	0.000	1	113.0400	0.000	1	113.0400	0.000	1	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCH)(H)	C(C[6]C[6,6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6,6]O[6]C)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCH)(H){1|C<3>,3|H<1>,4|C<4>}	C(C[6]C[6,6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6,6]O[6]C)	107.6550	0.000	1	107.6550	0.000	1	108.2150	0.627	2	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCH)(H)	C(C[6]C[6,6]O[6]H)(CHH)(H)	H(C[6]C[6,6]O[6]C)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]O[6]H)(CHH)(H)	H(C[6]C[6,6]O[6]C)	108.7750	0.000	1	108.7750	0.000	1	108.2150	0.627	2	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(CN[5]O)(H)	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	H(C[6]C[6,6]O[6]C)	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(CN[5]O)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	H(C[6]C[6,6]O[6]C)	105.5050	0.000	1	105.5050	0.000	1	105.5050	0.000	1	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6,6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6]2N[6])(S[6]C[5a,6])(CC[6a]O)(H)	C(C[6]C[6,6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]S[6]C)	C[6](C[6,6]C[6]2N[6])(S[6]C[5a,6])(CC[6a]O)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]S[6]C)	110.7785	5.018	2	110.7785	25.184	2	110.7785	25.184	2	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:N[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6])(CCH)(H)	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	107.8110	0.000	1	107.8110	0.000	1	107.8110	0.000	1	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(O[6]B[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6,6]HH)(O[6]B[6])(CCH)(H){1|C<3>,1|N<3>,2|C<4>}	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	108.8960	0.000	1	108.8960	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|O<1>,2|C<4>}	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	107.0790	0.000	1	107.0790	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6,6a]C[6a]H)(O[6]C[6])(CCH)(H){2|H<1>,4|C<3>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	108.3890	0.000	1	108.3890	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCC)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H){2|H<1>,3|C<4>}	C(C[6]C[6]O[6]H)(CCC)(H)	H(C[6]C[6]O[6]C)	106.1593	0.720	3	106.1593	0.519	3	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]CH)(O[6]C[6])(CCH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	109.4390	0.000	1	109.4390	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]FH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]FH)(O[6]C[6])(CCH)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	108.2985	0.216	2	108.2985	0.047	2	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[5,6])(CCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	108.8110	0.000	1	108.8110	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCH)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	108.0510	0.000	1	108.0510	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|O<1>,1|O<2>}	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	108.5950	0.000	1	108.5950	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CC[6]H)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6]C[6]O[6]H)(CC[6]H)(H)	H(C[6]C[6]O[6]C)	109.0080	0.000	2	109.0080	0.000	2	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	109.4453	1.952	4	109.5962	2.384	6	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	109.8980	0.457	2	109.5962	2.384	6	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	108.8490	0.421	5	108.3040	1.924	6	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|H<1>,2|C<4>,2|S<4>}	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	105.5790	0.000	1	108.3040	1.924	6	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHI)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]O[6]H)(CHI)(H)	H(C[6]C[6]O[6]C)	108.4380	1.099	2	108.4380	1.207	2	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHO)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]O[6]H)(CHO)(H)	H(C[6]C[6]O[6]C)	109.7080	0.000	1	109.7080	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHS)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CCH)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]O[6]H)(CHS)(H)	H(C[6]C[6]O[6]C)	109.2660	0.000	1	109.2660	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]N[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]N[6])(CCH)(H){1|C<4>,3|C<3>}	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	110.0860	0.000	1	110.0860	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H){1|B<4>,1|C<3>,1|H<1>,2|O<2>}	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	106.9100	2.708	2	106.8770	3.670	3	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H){1|C<3>,1|H<1>,1|O<1>,2|O<2>}	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	106.8110	0.000	1	106.8770	3.670	3	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H){1|B<4>,1|C<3>,1|H<1>,2|O<2>}	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	109.2650	0.132	2	109.5200	0.204	3	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]P[6])(CCH)(H){1|C<3>,1|H<1>,1|O<1>,2|O<2>}	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	110.0300	0.000	1	109.5200	0.204	3	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HN)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HN)(O[6]C[6])(CCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	109.6040	0.348	4	109.6040	0.121	4	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	109.4510	0.000	1	109.2575	0.075	2	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCH)(H){2|H<1>,3|C<4>}	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	109.0640	0.000	1	109.2575	0.075	2	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	108.2770	0.000	1	108.2770	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(CCH)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6]C[6]O[6]H)(CC[6a]H)(H)	H(C[6]C[6]O[6]C)	108.6290	0.000	1	108.6290	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]N[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]N[6]HH)(O[6]C[6])(CCH)(H){1|C<4>,1|O<1>,1|S<4>}	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	109.4220	0.000	1	109.2820	0.030	5	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]N[6]HH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]N[6]HH)(O[6]C[6])(CCH)(H){1|S<4>,2|C<3>}	C(C[6]C[6]O[6]H)(CHH)(H)	H(C[6]C[6]O[6]C)	109.2470	0.179	4	109.2820	0.030	5	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]O[6]CH)(O[6]C[6])(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	C[6](C[6]O[6]CH)(O[6]C[6])(CCH)(H){1|O<2>,2|C<4>}	C(C[6]C[6]O[6]H)(CCH)(H)	H(C[6]C[6]O[6]C)	109.2990	0.000	1	109.2990	0.000	1	108.7142	1.660	51	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CC[6a]O)(H){1|O<1>,2|C<3>}	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]O[6]C)	109.0310	0.000	1	109.0310	0.000	1	108.3713	0.488	6	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]O[6]C)	109.4690	0.000	1	109.4690	0.000	1	108.3713	0.488	6	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6a]O)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]O[6]C)	107.8150	0.000	1	107.8150	0.000	1	108.3713	0.488	6	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(O[6]C[6,6a])(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6a]N[6]H)(O[6]C[6,6a])(CC[6a]O)(H){1|H<1>,4|C<3>}	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]O[6]C)	107.9710	0.067	3	107.9710	0.004	3	108.3713	0.488	6	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(O[6]C[6,6a])(CNO)(H)	C(C[6]C[6]O[6]H)(NHH)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[5,6]HH)(O[6]C[6,6a])(CNO)(H){1|N<3>,3|C<3>}	C(C[6]C[6]O[6]H)(NHH)(O)	H(C[6]C[6]O[6]C)	107.1610	0.000	1	107.1610	0.000	1	108.1939	1.091	11	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[5a]O[6]H)(O[6]C[6,6a])(CNO)(H)	C(C[6]C[6]O[6]H)(NC[6a]H)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[5a]O[6]H)(O[6]C[6,6a])(CNO)(H){1|S<2>,3|C<3>}	C(C[6]C[6]O[6]H)(NC[6a]H)(O)	H(C[6]C[6]O[6]C)	107.7390	0.000	1	107.7390	0.000	1	108.1939	1.091	11	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]CC)(O[6]C[6])(CNO)(H)	C(C[6]C[6]O[6]H)(NCH)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]CC)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(NCH)(O)	H(C[6]C[6]O[6]C)	108.3450	0.499	2	108.3450	0.249	2	108.1939	1.091	11	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6])(CNO)(H)	C(C[6]C[6]O[6]H)(NHH)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]O[6]H)(NHH)(O)	H(C[6]C[6]O[6]C)	108.1697	0.313	3	108.1697	0.098	3	108.1939	1.091	11	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H)	C(C[6]C[6]O[6]H)(NHH)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]O[6]H)(NHH)(O)	H(C[6]C[6]O[6]C)	109.6260	0.955	2	109.6260	0.911	2	108.1939	1.091	11	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H)	C(C[6]C[6]O[6]H)(NCH)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]O[6]H)(NCH)(O)	H(C[6]C[6]O[6]C)	108.5820	0.000	1	108.5820	0.000	1	108.1939	1.091	11	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H)	C(C[6]C[6]O[6]H)(NCC)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>}	C(C[6]C[6]O[6]H)(NCC)(O)	H(C[6]C[6]O[6]C)	106.2000	0.000	1	106.2000	0.000	1	108.1939	1.091	11	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(S[6]C[5,6])(CC[6a]O)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6]HO)(S[6]C[5,6])(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	108.1730	0.915	2	108.1730	0.837	2	108.8540	0.961	7	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	108.9900	0.000	1	109.4595	0.441	2	108.8540	0.961	7	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H){1|Cl<1>,1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	109.9290	0.000	1	109.4595	0.441	2	108.8540	0.961	7	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]C)(S[6]C[5a,6])(CC[6a]O)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6a]N[6]C)(S[6]C[5a,6])(CC[6a]O)(H){1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	109.7880	0.000	1	109.7880	0.000	1	108.8540	0.961	7	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	C[6]-4:S[6]-2:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H){1|H<1>,4|C<3>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	108.4625	1.283	2	108.4625	1.647	2	108.8540	0.961	7	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:1:	4:	P[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](P[6]C[6a]2C[6])(O[6]B[6])(CCH)(H)	C(C[6]O[6]P[6]H)(CC[6a]H)(H)	H(C[6]O[6]P[6]C)	C[6](P[6]C[6a]2C[6])(O[6]B[6])(CCH)(H){1|C<4>,2|H<1>,6|C<3>}	C(C[6]O[6]P[6]H)(CC[6a]H)(H)	H(C[6]O[6]P[6]C)	103.8630	0.000	1	103.8630	0.000	1	103.8630	0.000	1	108.5779	2.215	91	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(CCC)(H)	C(C[6]C[6]O[6]H)(CC[6a]C)(COO)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6a]C[6]H)(O[6]C[6])(CCC)(H){1|H<1>,5|C<3>}	C(C[6]C[6]O[6]H)(CC[6a]C)(COO)	H(C[6]C[6]O[6]C)	108.6500	0.000	1	108.6500	0.000	1	109.3163	2.915	6	109.3163	2.915	6	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]O[6]HH)(O[6]C[6,6])(CCC)(H)	C(C[6]C[6]O[6]H)(CHH)(COO)	H(C[6]C[6]O[6]C)	C[6](C[6]O[6]HH)(O[6]C[6,6])(CCC)(H){1|H<1>,2|C<4>}	C(C[6]C[6]O[6]H)(CHH)(COO)	H(C[6]C[6]O[6]C)	108.4373	1.328	3	108.4373	1.764	3	109.3163	2.915	6	109.3163	2.915	6	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]O[6]HH)(O[6]O[6])(CCC)(H)	C(C[6]C[6]O[6]H)(CHH)(COO)	H(C[6]C[6]O[6]C)	C[6](C[6]O[6]HH)(O[6]O[6])(CCC)(H){1|C<4>}	C(C[6]C[6]O[6]H)(CHH)(COO)	H(C[6]C[6]O[6]C)	110.9680	1.681	2	110.9680	2.827	2	109.3163	2.915	6	109.3163	2.915	6	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:3:4:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-3:C-4:	C[6]-4:	C[6](C[6]C[6]CH)(O[6]C[6])(CCC)(H)	C(C[6]C[6]O[6]H)(CC[5]H)(CH3)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]CH)(O[6]C[6])(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[5]H)(CH3)	H(C[6]C[6]O[6]C)	108.3950	0.000	1	108.3950	0.000	1	108.3950	0.000	1	108.3950	0.000	1	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[3,6]HH)(O[6]C[6])(CCO)(H)	C(C[6]C[6]O[6]H)(CH3)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[3,6]HH)(O[6]C[6])(CCO)(H){1|O<1>,3|C<4>}	C(C[6]C[6]O[6]H)(CH3)(O)	H(C[6]C[6]O[6]C)	108.5020	0.000	1	108.5020	0.000	1	105.9923	6.470	3	105.9923	6.470	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:1:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(O[6]C[6])(CCO)(H)	C(C[6]C[6]O[6]H)(CCHH)(O)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]CH)(O[6]C[6])(CCO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]O[6]H)(CCHH)(O)	H(C[6]C[6]O[6]C)	104.7375	1.869	2	104.7375	3.493	2	105.9923	6.470	3	105.9923	6.470	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:3:	4:	C[6,6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCC)(H)	C(C[6]C[6,6]O[6]H)(CH3)(CCH)	H(C[6]C[6,6]O[6]C)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(CCC)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6,6]O[6]H)(CH3)(CCH)	H(C[6]C[6,6]O[6]C)	108.9510	0.000	1	108.9510	0.000	1	108.9510	0.000	1	108.0693	1.050	9	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(O[6]C[6,6a])(CCC)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6,6]HH)(O[6]C[6,6a])(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]O[6]H)(CH3)(CCH)	H(C[6]C[6]O[6]C)	107.7600	0.000	1	107.7600	0.000	1	107.9591	1.075	8	108.0693	1.050	9	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]O[6]H)(CH3)(CCH)	H(C[6]C[6]O[6]C)	108.5120	0.000	1	108.5495	0.003	2	107.9591	1.075	8	108.0693	1.050	9	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6,6]HH)(O[6]C[6])(CCC)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[6]C[6]O[6]H)(CH3)(CCH)	H(C[6]C[6]O[6]C)	108.5870	0.000	1	108.5495	0.003	2	107.9591	1.075	8	108.0693	1.050	9	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCC)(H)	C(C[6]C[6]O[6]H)(CH3)(CHH)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]C[6,6])(CCC)(H){2|C<4>,3|H<1>}	C(C[6]C[6]O[6]H)(CH3)(CHH)	H(C[6]C[6]O[6]C)	108.9310	0.000	1	108.9310	0.000	1	107.9591	1.075	8	108.0693	1.050	9	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(O[6]N[6])(CCC)(H)	C(C[6]C[6]O[6]H)(CF3)(CCC)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HH)(O[6]N[6])(CCC)(H){1|C<4>,3|C<3>}	C(C[6]C[6]O[6]H)(CF3)(CCC)	H(C[6]C[6]O[6]C)	107.8870	0.000	1	107.8870	0.000	1	107.9591	1.075	8	108.0693	1.050	9	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H)	C(C[6]C[6]O[6]H)(CH3)(CHH)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]O[6]H)(CH3)(CHH)	H(C[6]C[6]O[6]C)	107.8930	0.000	1	106.7490	2.617	2	107.9591	1.075	8	108.0693	1.050	9	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H)	C(C[6]C[6]O[6]H)(CH3)(CHH)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6,6])(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]O[6]H)(CH3)(CHH)	H(C[6]C[6]O[6]C)	105.6050	0.000	1	106.7490	2.617	2	107.9591	1.075	8	108.0693	1.050	9	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:2:3:1:	4:4:3:	4:	C[6]-4:O[6]-2:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HO)(O[6]C[6])(CCC)(H)	C(C[6]C[6]O[6]H)(CHHO)(CCH)	H(C[6]C[6]O[6]C)	C[6](C[6]C[6]HO)(O[6]C[6])(CCC)(H){1|C<3>,3|H<1>}	C(C[6]C[6]O[6]H)(CHHO)(CCH)	H(C[6]C[6]O[6]C)	108.4980	0.000	1	108.4980	0.000	1	107.9591	1.075	8	108.0693	1.050	9	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[5a]C[6]H)(C[6]N[5,6]S)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a]C[6]H)(C[6]N[5,6]S)(CC[6a]O)(H){1|C<4>,1|O<2>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.7980	0.000	1	108.7980	0.000	1	108.5080	0.406	11	108.5080	0.406	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]CC)(C[6]O[6]O)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]CC)(C[6]O[6]O)(CC[6a]O)(H){2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.5730	0.000	1	108.5730	0.000	1	108.5080	0.406	11	108.5080	0.406	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(CC[6a]O)(H){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	109.0975	0.740	2	109.0975	0.548	2	108.5080	0.406	11	108.5080	0.406	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(H){4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.6300	0.000	1	108.6300	0.000	1	108.5080	0.406	11	108.5080	0.406	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6a]O)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.2330	0.000	1	108.2330	0.000	1	108.5080	0.406	11	108.5080	0.406	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6])(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6])(CC[6a]O)(H){2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.5350	0.000	1	107.5350	0.000	1	108.5080	0.406	11	108.5080	0.406	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CC[6a]O)(H){3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.6010	0.000	1	108.6010	0.000	1	108.5080	0.406	11	108.5080	0.406	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]S)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]S)(CC[6a]O)(H){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.7930	0.000	1	108.7930	0.000	1	108.5080	0.406	11	108.5080	0.406	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(CC[6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.3120	0.000	1	107.3120	0.000	1	108.5080	0.406	11	108.5080	0.406	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[6a]O)(H){5|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.9180	0.000	1	108.9180	0.000	1	108.5080	0.406	11	108.5080	0.406	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:2:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:N-2:	C[6]-4:	C[6](C[6]N[6]HO)(C[6]C[6]O)(CC[6a]N)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a])	H(C[6]C[6]2C)	C[6](C[6]N[6]HO)(C[6]C[6]O)(CC[6a]N)(H){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a])	H(C[6]C[6]2C)	110.2190	0.000	1	110.2190	0.000	1	110.2190	0.000	1	110.2190	0.000	1	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	3:4:3:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CMnC)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]C)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CMnC)	H(C[6]C[6]2C)	104.7270	0.000	1	104.7270	0.000	1	104.7270	0.000	1	104.7270	0.000	1	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	108.5980	1.167	2	108.8667	0.738	4	108.8667	0.738	4	107.4884	6.888	10	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H){3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	109.1355	0.750	2	108.8667	0.738	4	108.8667	0.738	4	107.4884	6.888	10	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:1:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H)	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	107.4095	0.131	2	107.4095	0.017	2	107.4095	0.017	2	107.4884	6.888	10	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:1:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CHH)(H)	C(C[6]C[6]N[6]H)(H)2	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CHH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(H)2	H(C[6]C[6]N[6]C)	100.3520	0.000	1	100.3520	0.000	1	100.3520	0.000	1	107.4884	6.888	10	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:1:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(O)2	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>}	C(C[6]C[6]N[6]H)(O)2	H(C[6]C[6]N[6]C)	108.0820	0.290	3	108.0820	0.084	3	108.0820	0.084	3	107.4884	6.888	10	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[5a,6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]N[5a])(COO)(H)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	H(C[6]C[5a,6]C[5,6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]N[5a])(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<2>,4|C<3>}	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	H(C[6]C[5a,6]C[5,6]C)	107.2995	0.524	2	107.2995	0.275	2	107.6207	0.447	3	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[5a,6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]O[5a])(COO)(H)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	H(C[6]C[5a,6]C[5,6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]O[5a])(COO)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	H(C[6]C[5a,6]C[5,6]C)	108.2630	0.000	1	108.2630	0.000	1	107.6207	0.447	3	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6,6a]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(COO)(H)	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	H(C[6]C[6,6a]C[5,6]C)	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(COO)(H){2|H<1>,2|N<3>,4|C<3>}	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	H(C[6]C[6,6a]C[5,6]C)	107.2690	1.078	2	107.2690	1.161	2	107.2690	1.161	2	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,5,6]C[5,5a]H)(C[6]N[6]O)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,5,6]C[5,5a]H)(C[6]N[6]O)(COO)(H){2|C<3>,4|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	109.2590	0.000	1	109.2590	0.000	1	107.5849	0.417	18	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]O)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]O)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.5520	0.000	1	107.5520	0.000	1	107.5849	0.417	18	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]O[6]O)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]O[6]O)(COO)(H){1|C<3>,1|H<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.0230	0.307	5	107.0230	0.094	5	107.5849	0.417	18	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(COO)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	107.3270	0.000	1	107.3270	0.000	1	107.5849	0.417	18	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.9670	0.000	1	108.2720	0.186	2	107.5849	0.417	18	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H){4|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.5770	0.000	1	108.2720	0.186	2	107.5849	0.417	18	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]2Ge[6])(C[6]C[6]H)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]2Ge[6])(C[6]C[6]H)(COO)(H){2|O<2>,6|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.1540	0.000	1	108.1540	0.000	1	107.5849	0.417	18	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|O<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.9460	0.000	1	106.9460	0.000	1	107.5849	0.417	18	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]C)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]C)(COO)(H){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.3190	0.000	1	107.3190	0.000	1	107.5849	0.417	18	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]2C[6])(C[6]C[6]C)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]C)(COO)(H){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.6626	0.273	5	107.6626	0.075	5	107.5849	0.417	18	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,5,6]C[5]H)(N[6]C[6,6a]C)(COO)(H)	C(C[6]C[5,6]N[6]H)(OC)(O)	H(C[6]C[5,6]N[6]C)	C[6](C[5,6]C[5,5,6]C[5]H)(N[6]C[6,6a]C)(COO)(H){2|C<3>,2|H<1>,3|C<4>}	C(C[6]C[5,6]N[6]H)(OC)(O)	H(C[6]C[5,6]N[6]C)	106.9640	0.000	1	106.9640	0.000	1	107.4372	0.351	5	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]H)(COO)(H)	C(C[6]C[5,6]N[6]H)(OC)(O)	H(C[6]C[5,6]N[6]C)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]H)(COO)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[5,6]N[6]H)(OC)(O)	H(C[6]C[5,6]N[6]C)	108.2390	0.000	1	108.2390	0.000	1	107.4372	0.351	5	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(N[6]O[6]C)(COO)(H)	C(C[6]C[5,6]N[6]H)(OC)(O)	H(C[6]C[5,6]N[6]C)	C[6](C[5,6]C[5,6]C[5]H)(N[6]O[6]C)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[5,6]N[6]H)(OC)(O)	H(C[6]C[5,6]N[6]C)	107.1440	0.000	1	107.1440	0.000	1	107.4372	0.351	5	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(COO)(H)	C(C[6]C[5,6]N[6]H)(OC)(O)	H(C[6]C[5,6]N[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C(C[6]C[5,6]N[6]H)(OC)(O)	H(C[6]C[5,6]N[6]C)	106.9440	0.000	1	106.9440	0.000	1	107.4372	0.351	5	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[5,6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]2C[6])(N[6]C[6a]C[6])(COO)(H)	C(C[6]C[5,6]N[6]H)(OC)(O)	H(C[6]C[5,6]N[6]C)	C[6](C[5,6]C[5]2C[6])(N[6]C[6a]C[6])(COO)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|O<1>,4|C<3>}	C(C[6]C[5,6]N[6]H)(OC)(O)	H(C[6]C[5,6]N[6]C)	107.8950	0.000	1	107.8950	0.000	1	107.4372	0.351	5	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	106.8240	0.000	1	106.8240	0.000	1	107.5189	1.266	7	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	107.1480	0.000	1	107.1480	0.000	1	107.5189	1.266	7	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	106.8990	0.000	1	106.8990	0.000	1	107.5189	1.266	7	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6]2N[6])(C[6]C[6]O)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]O)(COO)(H){3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	108.8160	0.157	2	108.8160	0.025	2	107.5189	1.266	7	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6]2S[6])(C[6]C[6]H)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,2|O<1>,2|O<2>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	105.8840	0.000	1	105.8840	0.000	1	107.5189	1.266	7	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]O)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]O)(COO)(H){3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	108.2450	0.000	1	108.2450	0.000	1	107.5189	1.266	7	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[5,6,6]C[6,6a]H)(N[6]C[6]C)(COO)(H)	C(C[6]C[6,6]N[6]H)(OC)(O)	H(C[6]C[6,6]N[6]C)	C[6](C[6,6]C[5,6,6]C[6,6a]H)(N[6]C[6]C)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6,6]N[6]H)(OC)(O)	H(C[6]C[6,6]N[6]C)	109.0475	0.494	2	109.0475	0.244	2	108.0395	1.925	4	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[5,6]C[6]2)(N[6]C[6]H)(COO)(H)	C(C[6]C[6,6]N[6]H)(OC)(O)	H(C[6]C[6,6]N[6]C)	C[6](C[6,6]C[5,6]C[6]2)(N[6]C[6]H)(COO)(H){2|C<3>,3|C<4>,5|H<1>}	C(C[6]C[6,6]N[6]H)(OC)(O)	H(C[6]C[6,6]N[6]C)	107.8880	0.000	1	107.8880	0.000	1	108.0395	1.925	4	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6a]C[6])(COO)(H)	C(C[6]C[6,6]N[6]H)(OC)(O)	H(C[6]C[6,6]N[6]C)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6a]C[6])(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C(C[6]C[6,6]N[6]H)(OC)(O)	H(C[6]C[6,6]N[6]C)	106.1750	0.000	1	106.1750	0.000	1	108.0395	1.925	4	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.2760	0.000	1	108.2760	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(COO)(H){1|C<3>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.1050	0.000	1	108.1050	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]O)(COO)(H){2|C<3>,4|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.8310	0.000	1	106.8310	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(COO)(H){1|C<4>,2|H<1>,5|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.3860	0.000	1	106.3860	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6,6]H)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6,6]H)(COO)(H){1|H<1>,1|N<3>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.6870	0.000	1	108.6870	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5x3,5x5,21x6]HH)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5x3,5x5,21x6]HH)(C[6]C[6]C)(COO)(H){1|C<4>,1|C<6>,4|B<6>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	105.1015	0.450	2	105.1015	0.203	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	108.3230	0.000	1	108.3230	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.1030	0.000	1	108.1030	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[3x6]H)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[3x6]H)(COO)(H){1|H<1>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.4560	0.000	1	108.4560	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H){2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.8190	0.539	3	107.8190	0.291	3	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]CO)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]CO)(C[6]C[6]C)(COO)(H){1|N<3>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.6198	0.734	4	107.6198	0.538	4	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]O)(COO)(H){1|O<2>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.8500	0.000	1	108.8500	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(COO)(H){1|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.1130	0.000	1	107.1130	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(COO)(H){4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	102.1180	2.066	2	102.1180	4.269	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.9820	0.000	1	107.9820	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	106.0750	0.000	1	106.0750	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.7720	0.000	1	106.0180	1.137	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	105.2640	0.000	1	106.0180	1.137	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.4030	1.017	2	107.4030	1.034	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]O[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]O[6]O)(COO)(H){1|C<3>,1|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.2940	0.000	1	108.2940	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CO)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.4990	0.000	1	108.4990	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]Br)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(COO)(H){1|Br<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.6600	0.000	1	108.6600	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,2|O<2>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.7525	2.648	2	107.7597	2.571	4	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|C<3>,1|H<1>,2|O<2>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.1750	0.000	1	107.7597	2.571	4	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|H<1>,1|N<3>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.3590	0.000	1	107.7597	2.571	4	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.6268	0.707	4	108.4470	0.536	5	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.7280	0.000	1	108.4470	0.536	5	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	104.7600	0.000	1	104.7600	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.4680	0.000	1	108.8775	0.697	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.2870	0.000	1	108.8775	0.697	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.0810	0.000	1	108.9065	1.363	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H){1|O<1>,1|O<2>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.7320	0.000	1	108.9065	1.363	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.9260	0.000	1	107.9260	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<2>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.9480	0.000	1	107.9739	1.991	18	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.1227	0.480	3	107.9739	1.991	18	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.8725	1.575	14	107.9739	1.991	18	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(COO)(H){1|C<4>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.6790	0.000	1	107.6790	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[5a,6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]N[5a,6]O)(COO)(H){1|H<1>,5|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.0660	0.208	2	107.0660	0.043	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]O)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.2860	0.679	2	107.2860	0.461	2	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(H)	C(C[6]C[6]2H)(OC[5,6])(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC[5,6])(O)	H(C[6]C[6]2C)	107.2980	0.000	1	107.2980	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(COO)(H){4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.1970	0.000	1	108.1970	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.3817	0.224	3	108.8420	0.367	13	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|N<2>,2|C<3>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.9801	0.622	10	108.8420	0.367	13	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.0180	0.000	1	109.0180	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]H)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.1740	0.000	1	109.1740	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]O[6]CH)(C[6]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]O[6]CH)(C[6]C[6]O)(COO)(H){1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.7840	0.000	1	108.7840	0.000	1	107.8223	2.276	86	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-2:O-1:	C[6]-4:	C[6](C[6]C[6]HW)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NS)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HW)(N[6]C[6]C)(CNO)(H){1|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(NS)(O)	H(C[6]C[6]N[6]C)	109.1160	0.000	1	109.1160	0.000	1	109.1160	0.000	1	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,5,6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5,5,6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	106.5690	0.000	1	106.5690	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]C[6a]H)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5,6]C[6a]H)(N[6]C[6]H)(COO)(H){1|H<1>,4|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.7870	0.000	1	107.7870	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(N[6]C[5,6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5,6]HH)(N[6]C[5,6]C)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	106.6080	0.000	1	106.6080	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.4480	0.000	1	108.4480	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]CH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]CH)(N[6]C[6]H)(COO)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	106.8980	0.000	1	106.8980	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(COO)(H){2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.1953	0.682	3	108.1953	0.465	3	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	106.2450	0.298	2	106.1474	0.094	5	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	106.0823	0.358	3	106.1474	0.094	5	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	106.4950	0.000	1	108.0496	0.961	7	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.2990	0.000	1	108.0496	0.961	7	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	109.0680	0.590	2	108.0496	0.961	7	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.0860	0.000	1	108.0496	0.961	7	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.6655	0.754	2	108.0496	0.961	7	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H){1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.7935	1.842	2	107.7935	3.393	2	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	108.2340	0.000	1	108.2340	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.4912	0.680	4	108.1297	0.566	7	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|N<3>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	106.9240	0.000	1	108.1297	0.566	7	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.0095	0.022	2	108.1297	0.566	7	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]O)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]O)(COO)(H){3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.7200	0.000	1	108.7200	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CC)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]CC)(N[6]C[6]C)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	105.8540	0.000	1	105.8540	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	105.8370	0.000	1	105.8370	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.2360	0.000	1	107.7420	0.346	3	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.8990	0.000	1	107.7420	0.346	3	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.0910	0.000	1	107.7420	0.346	3	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(N[6]C[6]Rh)(COO)(H)	C(C[6]C[6]N[6]H)(ORh)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]CH)(N[6]C[6]Rh)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]N[6]H)(ORh)(O)	H(C[6]C[6]N[6]C)	105.8720	0.000	1	105.8720	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.0730	0.000	1	108.0546	0.951	5	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.9435	0.353	2	108.0546	0.951	5	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|H<1>,1|S<1>,2|C<4>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.2970	0.000	1	108.0546	0.951	5	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|P<4>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.0160	0.000	1	108.0546	0.951	5	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	108.4580	0.000	1	108.4845	0.001	2	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	108.5110	0.000	1	108.4845	0.001	2	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.0480	1.666	2	107.7378	1.151	5	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.9985	0.073	2	107.7378	1.151	5	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.5960	0.000	1	107.7378	1.151	5	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]N)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]N)(COO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	109.5230	0.000	1	109.5230	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]S)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]S)(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.2130	0.000	1	107.2130	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]W)(COO)(H)	C(C[6]C[6]N[6]H)(OW)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]W)(COO)(H){1|N<3>,2|O<1>}	C(C[6]C[6]N[6]H)(OW)(O)	H(C[6]C[6]N[6]C)	107.0120	0.000	1	107.0120	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]N[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]N[6]H)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	109.5873	0.542	3	109.5873	0.294	3	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]S[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]S[6]H)(COO)(H){1|N<3>,2|H<1>,2|O<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.4580	0.000	1	108.4580	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HN)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HN)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	108.4110	0.000	1	108.4110	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	102.6190	0.000	1	102.6190	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	108.0430	0.000	1	108.0430	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(N[6]N[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6a]O[6]H)(N[6]N[6]H)(COO)(H){3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.2680	0.000	1	107.2680	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]N[6]HH)(N[6]C[6]C)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]N[6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.5100	0.000	1	108.5100	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]O[6]HH)(N[6]C[6]S)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]O[6]HH)(N[6]C[6]S)(COO)(H){1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.2100	0.000	1	108.2100	0.000	1	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]S[6]HH)(N[6]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]S[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	107.8227	1.634	3	107.8227	2.669	3	107.7176	1.622	65	107.7455	1.715	191	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:3:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:S-2:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCS)(H)	C(C[6]C[6]N[6]H)(SC[6a])(CHN)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCS)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(SC[6a])(CHN)	H(C[6]C[6]N[6]C)	108.5040	0.000	1	108.5040	0.000	1	108.5040	0.000	1	108.5040	0.000	1	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:2:4:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-2:C-4:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]N[6]C)(CCN)(H)	C(C[6]C[6]2H)(NC[6a])(CH3)	H(C[6]C[6]2C)	C[6](C[6]C[6a]O[6]H)(C[6]N[6]C)(CCN)(H){1|Ge<2>,3|C<3>}	C(C[6]C[6]2H)(NC[6a])(CH3)	H(C[6]C[6]2C)	108.1370	0.000	1	108.1370	0.000	1	108.1370	0.000	1	108.1370	0.000	1	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[3,6]-4:C[6]-3:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[3,6]C[3]2C[6])(C[6]C[5,6]C)(CN[5]O)(H)	C(C[6]C[3,6]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[3,6]C[6]C)	C[6](C[3,6]C[3]2C[6])(C[6]C[5,6]C)(CN[5]O)(H){2|C<4>,6|H<1>}	C(C[6]C[3,6]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[3,6]C[6]C)	108.8075	0.243	2	108.8075	0.059	2	108.8075	0.059	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[3,6]-4:N[5,6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[3,6]N[3,6]C[3]H)(N[5,6]C[5,6]C[5])(CNO)(H)	C(C[6]C[3,6]N[5,6]H)(NCH)(O)	H(C[6]C[3,6]N[5,6]C)	C[6](C[3,6]N[3,6]C[3]H)(N[5,6]C[5,6]C[5])(CNO)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[3,6]N[5,6]H)(NCH)(O)	H(C[6]C[3,6]N[5,6]C)	107.7885	0.671	2	107.7885	0.450	2	107.7885	0.450	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[3,6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6]C)(CNO)(H)	C(C[6]C[3,6]N[6]H)(NCH)(O)	H(C[6]C[3,6]N[6]C)	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[3,6]N[6]H)(NCH)(O)	H(C[6]C[3,6]N[6]C)	106.0260	0.000	1	106.0260	0.000	1	106.9345	1.651	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[3,6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6a]C[6])(CNO)(H)	C(C[6]C[3,6]N[6]H)(NCH)(O)	H(C[6]C[3,6]N[6]C)	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6a]C[6])(CNO)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[3,6]N[6]H)(NCH)(O)	H(C[6]C[3,6]N[6]C)	107.8430	0.000	1	107.8430	0.000	1	106.9345	1.651	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,5,6,6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]C[5,6a])(N[6]C[6]C)(CNO)(H)	C(C[6]C[5,5,6,6]N[6]H)(NCH)(O)	H(C[6]C[5,5,6,6]N[6]C)	C[6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]C[5,6a])(N[6]C[6]C)(CNO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|N<3>}	C(C[6]C[5,5,6,6]N[6]H)(NCH)(O)	H(C[6]C[5,5,6,6]N[6]C)	107.6730	0.000	1	107.6730	0.000	1	107.6730	0.000	1	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6,6a]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(CCH)(H)	C(C[6]C[6,6a]C[5,6]H)(CHH)(H)	H(C[6]C[6,6a]C[5,6]C)	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(CCH)(H){2|H<1>,2|N<3>,4|C<3>}	C(C[6]C[6,6a]C[5,6]H)(CHH)(H)	H(C[6]C[6,6a]C[5,6]C)	107.9910	0.000	1	107.9910	0.000	1	107.9085	0.014	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6,6a]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(CCH)(H)	C(C[6]C[6,6a]C[5,6]H)(CHH)(H)	H(C[6]C[6,6a]C[5,6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(CCH)(H){1|O<1>,2|H<1>,2|N<3>,5|C<3>}	C(C[6]C[6,6a]C[5,6]H)(CHH)(H)	H(C[6]C[6,6a]C[5,6]C)	107.8260	0.000	1	107.8260	0.000	1	107.9085	0.014	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,5]C[5]C[6])(C[6]C[6]H)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CC[5]H)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,5]C[5]C[6])(C[6]C[6]H)(CCH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CC[5]H)(H)	H(C[6]C[5,6]C[6]C)	107.7540	0.000	1	107.7540	0.000	1	107.1907	0.268	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]H)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCC)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]H)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(CCC)(H)	H(C[6]C[5,6]C[6]C)	107.1283	0.492	3	107.1283	0.242	3	107.1907	0.268	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]H)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]H)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	107.0433	0.249	4	107.0433	0.062	4	107.1907	0.268	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CC[6a]H)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(CCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[5,6]C[6]H)(CC[6a]H)(H)	H(C[6]C[5,6]C[6]C)	107.8975	0.230	2	107.8975	0.053	2	107.1907	0.268	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]H)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCC)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]H)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(CCC)(H)	H(C[6]C[5,6]C[6]C)	106.7248	0.405	4	106.7248	0.164	4	107.1907	0.268	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O[5])(C[6]C[6]H)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCC)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]O[5])(C[6]C[6]H)(CCH)(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C(C[6]C[5,6]C[6]H)(CCC)(H)	H(C[6]C[5,6]C[6]C)	107.1310	0.000	1	107.1310	0.000	1	107.1907	0.268	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5]2N[6])(C[6]C[6]O)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]2N[6])(C[6]C[6]O)(CCH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	107.9140	0.000	1	107.9140	0.000	1	107.1907	0.268	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[3x6]C[5])(C[6]C[6]C)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[3x6]C[5])(C[6]C[6]C)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	107.6130	0.000	1	107.6130	0.000	1	107.9825	0.273	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]C)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]C)(CC[6a]O)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	108.3520	0.000	1	108.3520	0.000	1	107.9825	0.273	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CNO)(H)	C(C[6]C[5,6]C[6]H)(NCC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CNO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(NCC)(O)	H(C[6]C[5,6]C[6]C)	105.1330	0.000	1	105.1330	0.000	1	105.1330	0.000	1	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[5,6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(CC[6a]O)(H)	C(C[6]C[5,6]N[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]N[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[6]C[5,6]N[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]N[6]C)	107.6140	0.000	1	107.6140	0.000	1	107.6140	0.000	1	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6]C[6,6]C[6])(CC[6a]O)(H)	C(C[6]C[6,6]2H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]2C)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6]C[6,6]C[6])(CC[6a]O)(H){2|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]2H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]2C)	107.9520	0.079	2	107.9520	0.006	2	107.9520	0.006	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6a]O[6])(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6,6]C)	C[6](C[6,6]C[6,6]C[6a]O[6])(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){1|C<4>,1|H<1>,6|C<3>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6,6]C)	108.3970	0.000	1	108.3970	0.000	1	107.8655	0.543	6	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6,6]C)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6,6]C)	107.9990	1.008	2	107.5793	1.037	3	107.8655	0.543	6	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6,6]C)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){2|C<4>,2|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6,6]C)	106.7400	0.000	1	107.5793	1.037	3	107.8655	0.543	6	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]O[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6,6]C)	C[6](C[6,6]C[6,6a]O[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6a]C[6,6]C)	108.0290	0.246	2	108.0290	0.061	2	107.8655	0.543	6	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CCO)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CCO)(H)	H(C[6]C[6,6]C[6]C)	106.5000	0.000	1	106.5000	0.000	1	106.5503	0.506	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	H(C[6]C[6,6]C[6]C)	104.8500	0.000	1	106.2952	0.586	6	106.5503	0.506	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	H(C[6]C[6,6]C[6]C)	106.5842	0.325	5	106.2952	0.586	6	106.5503	0.506	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CC[5a]H)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CC[5a]H)(H)	H(C[6]C[6,6]C[6]C)	106.2070	0.000	1	106.2070	0.000	1	106.5503	0.506	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CCH)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	107.1580	0.000	1	107.3040	0.043	2	106.5503	0.506	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(CCH)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	107.4500	0.000	1	107.3040	0.043	2	106.5503	0.506	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]N[6]H)(C[6]N[6]O)(CCH)(H){1|Cl<1>,1|C<3>,1|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	H(C[6]C[6,6]C[6]C)	106.2550	0.511	2	106.2550	0.261	2	106.5503	0.506	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6]3)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CCC)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6]3)(C[6]C[6]C)(CCH)(H){1|N<3>,4|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CCC)(H)	H(C[6]C[6,6]C[6]C)	107.5580	0.000	1	107.5580	0.000	1	106.5503	0.506	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[3x6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[3x6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H){1|C<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	109.2380	0.000	1	109.2380	0.000	1	108.2053	0.825	3	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H){1|C<2>,1|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	107.5290	0.000	1	107.5290	0.000	1	108.2053	0.825	3	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]O)(CC[6a]O)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]O)(CC[6a]O)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	107.8490	0.000	1	107.8490	0.000	1	108.2053	0.825	3	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCH)(H)	C(C[6]C[6,6]N[6]H)(CHH)(H)	H(C[6]C[6,6]N[6]C)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6,6]N[6]H)(CHH)(H)	H(C[6]C[6,6]N[6]C)	110.5140	0.000	1	110.5140	0.000	1	109.8205	0.962	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCH)(H)	C(C[6]C[6,6]N[6]H)(CHH)(H)	H(C[6]C[6,6]N[6]C)	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCH)(H){1|N<3>,2|C<4>,2|O<1>,3|H<1>}	C(C[6]C[6,6]N[6]H)(CHH)(H)	H(C[6]C[6,6]N[6]C)	109.1270	0.000	1	109.1270	0.000	1	109.8205	0.962	2	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	109.2380	0.000	1	109.2380	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H){1|H<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.3590	0.000	1	107.4110	0.005	2	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(CCH)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.4630	0.000	1	107.4110	0.005	2	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCH)(H){1|Cl<1>,1|C<3>,1|C<4>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.0880	0.000	1	107.0880	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]N)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6]N)(CCH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	108.3250	0.000	1	108.3250	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]O[6]C)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]O[6]C)(CCH)(H){1|C<3>,1|C<4>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.3163	0.275	3	107.3163	0.075	3	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]H)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CC)(C[6]C[6]H)(CCH)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.8415	0.583	2	107.8415	0.340	2	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]HO)(C[6]C[6]H)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HO)(C[6]C[6]H)(CCH)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	103.4790	0.000	1	103.4790	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]HO)(C[6]C[6]O)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HO)(C[6]C[6]O)(CCH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	105.0980	0.000	1	105.0980	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CCH)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	108.1795	0.230	4	108.1795	0.053	4	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	107.8400	0.000	1	107.8400	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCH)(H){1|Cl<1>,1|C<4>,2|C<3>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.2900	0.000	1	107.2900	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.0095	0.312	2	107.0095	0.097	2	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.8390	0.000	1	108.3080	0.440	2	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCH)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	108.7770	0.000	1	108.3080	0.440	2	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCH)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.1820	0.000	1	107.1820	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]OO)(C[6]C[6]H)(CCH)(H)	C(C[6]C[6]2H)(CCO)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]OO)(C[6]C[6]H)(CCH)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCO)(H)	H(C[6]C[6]2C)	108.8600	0.000	1	108.8600	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CCH)(H)	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CCH)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	108.2710	0.000	1	108.2710	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.6715	0.036	2	107.6715	0.001	2	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6])(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]C[6])(CCH)(H){1|H<1>,6|C<3>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.2280	2.032	2	107.2280	4.130	2	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]N[6]CH)(C[6]C[6]O)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]N[6]CH)(C[6]C[6]O)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	108.6310	0.000	1	108.6310	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]O[6]HH)(C[6]C[6]C)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]O[6]HH)(C[6]C[6]C)(CCH)(H){1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.0550	0.000	1	107.0550	0.000	1	107.5472	1.315	31	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CCO)(H)	C(C[6]C[6]2H)(CCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CCO)(H){5|C<3>}	C(C[6]C[6]2H)(CCH)(O)	H(C[6]C[6]2C)	107.7450	0.000	1	107.7450	0.000	1	108.5002	0.433	4	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H)	C(C[6]C[6]2H)(CBrC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(CBrC)(O)	H(C[6]C[6]2C)	108.6670	0.704	2	108.6670	0.496	2	108.5002	0.433	4	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H)	C(C[6]C[6]2H)(CCO)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H){1|C<4>,1|H<1>,2|O<2>}	C(C[6]C[6]2H)(CCO)(O)	H(C[6]C[6]2C)	108.9220	0.000	1	108.9220	0.000	1	108.5002	0.433	4	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CNO)(H){1|H<1>,1|O<2>,3|C<3>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	106.6450	0.000	1	106.6450	0.000	1	108.5327	5.703	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CNO)(H)	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CNO)(H){5|C<3>}	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	108.0875	0.340	2	108.0875	0.116	2	108.5327	5.703	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]2H)(C[6]N[6]O)(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]2H)(C[6]N[6]O)(CNO)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	108.1145	0.336	2	108.1145	0.113	2	108.5327	5.703	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H)	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	109.7470	3.996	3	109.7470	15.971	3	108.5327	5.703	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]C)(CNO)(H)	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]C)(CNO)(H){1|C<3>,2|N<3>}	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	109.2270	0.000	1	109.2270	0.000	1	108.5327	5.703	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H)	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	104.2680	0.000	1	104.2680	0.000	1	108.5327	5.703	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H){3|C<3>,3|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	108.9610	0.000	1	108.9610	0.000	1	108.5327	5.703	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(CNO)(H)	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(CNO)(H){1|H<1>,4|C<3>}	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	111.4730	0.000	1	111.4730	0.000	1	108.5327	5.703	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(CNO)(H)	C(C[6]C[6]2H)(NC[6a]C)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(CNO)(H){1|C<4>,4|C<3>}	C(C[6]C[6]2H)(NC[6a]C)(O)	H(C[6]C[6]2C)	108.7060	0.000	1	108.7060	0.000	1	108.5327	5.703	13	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(N[6]S[6]H)(CCH)(H)	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5,6]HH)(N[6]S[6]H)(CCH)(H){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	107.5180	0.000	1	107.5180	0.000	1	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]S)(CCH)(H){1|O<1>,2|C<3>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	108.0060	0.000	1	108.0060	0.000	1	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H)	C(C[6]C[6]N[6]H)(CCC)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6]N[6]H)(CCC)(H)	H(C[6]C[6]N[6]C)	108.9845	0.097	2	108.9845	0.009	2	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6]N[6]H)(CCH)(H)	H(C[6]C[6]N[6]C)	108.5940	0.016	2	108.5940	0.000	2	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	108.9850	0.000	1	108.9850	0.000	1	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	108.2320	0.000	1	108.2320	0.000	1	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	107.8320	0.000	1	107.8320	0.000	1	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	108.6085	0.327	2	108.2258	0.301	4	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H)	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	107.8430	0.458	2	108.2258	0.301	4	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]S[6]H)(CCH)(H)	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]S[6]H)(CCH)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	C(C[6]C[6]N[6]H)(CHH)(H)	H(C[6]C[6]N[6]C)	108.8050	0.000	1	108.8050	0.000	1	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HI)(N[6]C[6]S)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HI)(N[6]C[6]S)(CCH)(H){1|N<3>,1|O<1>,2|H<1>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	108.3200	0.000	1	108.3200	0.000	1	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(N[6]C[6]H)(CCH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HO)(N[6]C[6]H)(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(CCH)(H)	H(C[6]C[6]N[6]C)	107.9800	0.000	1	107.9800	0.000	1	108.3586	0.249	16	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	106.8660	0.000	1	106.8660	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CNO)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	107.6300	0.000	1	107.6300	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(CNO)(H){2|C<3>,2|C<4>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	109.3150	0.000	1	109.3150	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(CNO)(H)	C(C[6]C[6]N[6]H)(NHH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(CNO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]N[6]H)(NHH)(O)	H(C[6]C[6]N[6]C)	108.6470	0.000	1	108.6470	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6]HH)(N[6]C[6]C)(CNO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	108.7170	0.296	2	108.7170	0.087	2	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NCC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(NCC)(O)	H(C[6]C[6]N[6]C)	108.9540	0.236	2	108.9540	0.056	2	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	109.4260	0.000	1	109.4260	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	108.5763	1.172	4	108.5763	1.375	4	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]CC)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]CC)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	107.3660	0.000	1	107.3660	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]FH)(N[6]C[6]H)(CNO)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]FH)(N[6]C[6]H)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	106.2820	0.000	1	106.2820	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	107.4478	0.671	9	107.4478	0.451	9	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NC[5a]H)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(NC[5a]H)(O)	H(C[6]C[6]N[6]C)	107.5925	0.694	2	107.5925	0.481	2	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NC[6]H)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]N[6]H)(NC[6]H)(O)	H(C[6]C[6]N[6]C)	109.2115	0.056	2	109.2115	0.003	2	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]H)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	108.9050	0.000	1	108.9050	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HO)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NHH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HO)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(NHH)(O)	H(C[6]C[6]N[6]C)	109.1350	0.000	1	109.1350	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6a]C[6]O)(N[6]C[6]C)(CNO)(H){1|O<1>,4|C<3>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	107.2540	0.000	1	107.2540	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(CNO)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	110.1840	0.000	1	110.1840	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(N[6]C[6]H)(CNO)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]H)(CNO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	108.1450	0.000	1	108.1450	0.000	1	108.1648	1.064	33	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:N-3:S-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNS)(H)	C(C[6]C[6]N[6]H)(NCH)(S)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNS)(H){1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(NCH)(S)	H(C[6]C[6]N[6]C)	105.2280	0.000	1	105.2280	0.000	1	105.2280	0.000	1	107.8047	1.563	153	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:3:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCC)(H)	C(C[6]C[6]2H)(CCH)(CHO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCC)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)(CHO)	H(C[6]C[6]2C)	105.8520	0.000	1	105.8520	0.000	1	106.5580	0.997	2	106.8644	1.317	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:3:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCC)(H)	C(C[6]C[6]2H)(CCH)2	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCC)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)2	H(C[6]C[6]2C)	107.2640	0.000	1	107.2640	0.000	1	106.5580	0.997	2	106.8644	1.317	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:3:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(CCC)(H)	C(C[6]C[6]N[6]H)(CCO)(CHH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6]HH)(N[6]C[6]S)(CCC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[6]C[6]N[6]H)(CCO)(CHH)	H(C[6]C[6]N[6]C)	108.1340	0.000	1	108.1340	0.000	1	106.8040	3.538	2	106.8644	1.317	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:3:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6]HW)(N[6]C[6]C)(CCC)(H)	C(C[6]C[6]N[6]H)(CHH)(CHO)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HW)(N[6]C[6]C)(CCC)(H){1|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(CHH)(CHO)	H(C[6]C[6]N[6]C)	105.4740	0.000	1	105.4740	0.000	1	106.8040	3.538	2	106.8644	1.317	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:3:3:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C[6a]-3:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]N[6]C)(CC[6a]C)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]N[6]C)(CC[6a]C)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(CHH)	H(C[6]C[6]N[6]C)	107.5980	0.000	1	107.5980	0.000	1	107.5980	0.000	1	106.8644	1.317	5	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]O)(CCO)(H)	C(C[6]C[5,6]C[6]H)(CH3)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]O)(CCO)(H){1|H<1>,4|C<3>}	C(C[6]C[5,6]C[6]H)(CH3)(O)	H(C[6]C[5,6]C[6]C)	108.4350	0.000	1	108.4350	0.000	1	108.4350	0.000	1	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[6,6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCO)(H)	C(C[6]C[6,6]N[6]H)(CH3)(O)	H(C[6]C[6,6]N[6]C)	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCO)(H){1|N<3>,2|C<4>,2|O<1>,3|H<1>}	C(C[6]C[6,6]N[6]H)(CH3)(O)	H(C[6]C[6,6]N[6]C)	107.2730	1.741	2	107.2730	3.031	2	107.2730	3.031	2	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[3x6]CH)(C[6]O[6]O)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[3x6]CH)(C[6]O[6]O)(CCO)(H){1|H<1>,2|C<4>}	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	106.9420	0.000	1	106.9420	0.000	1	106.7960	2.546	7	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(CCO)(H)	C(C[6]C[6]2H)(CC[6]HH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(CCO)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2H)(CC[6]HH)(O)	H(C[6]C[6]2C)	105.7150	0.000	2	105.7150	0.000	2	106.7960	2.546	7	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCO)(H)	C(C[6]C[6]2H)(CC[5]HH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCO)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CC[5]HH)(O)	H(C[6]C[6]2C)	108.9170	0.000	1	108.9170	0.000	1	106.7960	2.546	7	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCO)(H){1|C<3>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	104.5460	0.000	1	104.5460	0.000	1	106.7960	2.546	7	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.1420	0.000	1	107.1420	0.000	1	106.7960	2.546	7	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CCO)(H)	C(C[6]C[6]2H)(CC3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CCO)(H){5|C<3>}	C(C[6]C[6]2H)(CC3)(O)	H(C[6]C[6]2C)	108.5950	0.000	1	108.5950	0.000	1	106.7960	2.546	7	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]O)(H)	C(C[6]C[6]2H)2(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]O)(H){1|C<4>,3|H<1>}	C(C[6]C[6]2H)2(O)	H(C[6]C[6]2C)	107.4420	0.000	1	107.4420	0.000	1	107.3965	0.004	2	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]O)(CC[6]O)(H)	C(C[6]C[6]2H)2(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CC[6]O)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)2(O)	H(C[6]C[6]2C)	107.3510	0.000	1	107.3510	0.000	1	107.3965	0.004	2	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:1:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(N[6]S[6]H)(CCO)(H)	C(C[6]C[6]N[6]H)(CH3)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]CH)(N[6]S[6]H)(CCO)(H){1|N<3>,2|H<1>,2|O<1>}	C(C[6]C[6]N[6]H)(CH3)(O)	H(C[6]C[6]N[6]C)	107.7620	0.000	1	107.7620	0.000	1	107.7620	0.000	1	107.1622	1.780	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:3:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CCHH)(CCH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CCC)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[6]C[5,6]C[6]H)(CCHH)(CCH)	H(C[6]C[5,6]C[6]C)	103.6520	0.000	1	103.6520	0.000	1	104.9297	1.632	3	106.7788	2.374	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:3:	4:	C[5,6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(CCC)(H){1|H<1>,1|O<2>,5|C<4>}	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	H(C[6]C[5,6]C[6]C)	105.5685	0.903	2	105.5685	0.815	2	104.9297	1.632	3	106.7788	2.374	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:3:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]B[6]HH)(C[6]C[6]C)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]B[6]HH)(C[6]C[6]C)(CCC)(H){2|C<3>,2|O<2>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.3960	0.000	1	107.3960	0.000	1	106.4882	0.324	5	106.7788	2.374	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:3:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CCC)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CCC)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CCC)	H(C[6]C[6]2C)	106.0420	0.000	1	106.0420	0.000	1	106.4882	0.324	5	106.7788	2.374	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:3:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.6100	0.000	1	106.6100	0.000	1	106.4882	0.324	5	106.7788	2.374	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:3:	4:	C[6]-4:C[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CCC)(H){1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.1965	0.293	2	106.1965	0.086	2	106.4882	0.324	5	106.7788	2.374	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:3:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCC)(H)	C(C[6]C[6]N[6]H)(CH3)(CCH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCC)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6]N[6]H)(CH3)(CCH)	H(C[6]C[6]N[6]C)	108.6100	0.000	1	108.6100	0.000	1	108.1790	0.863	5	106.7788	2.374	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:3:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCC)(H)	C(C[6]C[6]N[6]H)(CH3)(CCH)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]S)(CCC)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]N[6]H)(CH3)(CCH)	H(C[6]C[6]N[6]C)	107.1220	0.000	1	107.1220	0.000	1	108.1790	0.863	5	106.7788	2.374	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:3:3:1:	4:4:3:	4:	C[6]-4:N[6]-3:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]O[6]HH)(N[6]C[6]S)(CCC)(H)	C(C[6]C[6]N[6]H)(CH3)(CHH)	H(C[6]C[6]N[6]C)	C[6](C[6]O[6]HH)(N[6]C[6]S)(CCC)(H){1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(CH3)(CHH)	H(C[6]C[6]N[6]C)	108.3877	1.004	3	108.3877	1.009	3	108.1790	0.863	5	106.7788	2.374	13	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[5,6]O)(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[5,6]O)(H){2|C<4>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	106.9050	0.000	1	106.9050	0.000	1	106.9050	0.000	1	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[5a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.7640	0.000	1	107.7640	0.000	1	108.1484	0.506	11	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.5940	0.000	1	108.5940	0.000	1	108.1484	0.506	11	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	106.2540	0.000	1	106.2540	0.000	1	108.1484	0.506	11	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]O)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.3360	0.298	2	108.3360	0.089	2	108.1484	0.506	11	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H){2|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.3913	0.349	6	108.3913	0.122	6	108.1484	0.506	11	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:C[6]-4:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[6,6]H)(H)	C(C[6,6]C[6,6]N[3x6])(C[6]C[6]2H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[6,6]H)(H){1|C<4>,4|H<1>}	C(C[6,6]C[6,6]N[3x6])(C[6]C[6]2H)(H)	H(C[6]C[6]2C)	108.1460	0.000	1	108.1460	0.000	1	108.1460	0.000	1	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[6]H)(H)	C(C[6]C[5,6]C[6])(C[6]C[6]2H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[6]H)(H){1|C<4>,4|H<1>}	C(C[6]C[5,6]C[6])(C[6]C[6]2H)(H)	H(C[6]C[6]2C)	108.2590	0.000	1	108.2590	0.000	1	108.2735	0.000	2	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-4:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[6]H)(H)	C(C[6]C[6,6a]C[6])(C[6]C[6]2H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[6]H)(H){1|C<4>,4|H<1>}	C(C[6]C[6,6a]C[6])(C[6]C[6]2H)(H)	H(C[6]C[6]2C)	108.2880	0.000	1	108.2880	0.000	1	108.2735	0.000	2	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[6a]O)(H){2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	104.0760	0.000	1	104.0760	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)2(CC[6a]O)(H){1|H<1>,4|C<4>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	106.1640	0.000	1	106.1640	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[5a]S[6]C)(C[6]C[6,6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a]S[6]C)(C[6]C[6,6a]HO)(CC[6a]O)(H){4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.0625	0.235	2	107.0625	0.055	2	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CC[6a]O)(H){2|C<4>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.9520	0.000	1	108.9520	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)2(CC[6a]O)(H){2|C<3>,3|C<4>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.8240	0.000	1	107.8240	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[6a]O)(H){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.9480	0.000	1	108.9480	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]CO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(CC[6a]O)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.5580	0.000	1	107.5580	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(CC[6a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.3690	0.000	1	107.0110	0.256	2	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(CC[6a]O)(H){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	106.6530	0.000	1	107.0110	0.256	2	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[6a]O)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.6843	0.368	11	108.6843	0.135	11	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]O)(CC[6a]O)(H){3|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	106.6890	0.062	2	106.6890	0.004	2	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CC[6a]O)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	109.8010	0.000	1	109.8010	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,2|C<2>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	109.5670	0.150	3	109.2764	0.177	7	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	109.0585	0.437	4	109.2764	0.177	7	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.8113	0.197	4	108.8113	0.039	4	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	109.2412	0.696	4	108.9448	0.803	5	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){3|H<1>,5|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.7590	0.000	1	108.9448	0.803	5	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.0632	1.109	4	107.0632	1.230	4	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[5,6]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]O)(C[6]C[5,6]HH)(CC[6a]O)(H){2|C<4>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.0620	0.000	1	108.0620	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]O)(H){1|O<1>,4|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.1820	0.156	2	108.1820	0.024	2	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H){3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.1680	0.000	1	108.1680	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.6750	0.000	1	108.6750	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[6a]O)(H){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	108.3290	0.020	2	108.3290	0.000	2	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	105.9450	0.000	1	105.9450	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CC[6a]O)(H){3|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	109.3240	0.000	1	109.3240	0.000	1	108.2402	1.381	53	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	N[5]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H)	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<4>,4|H<1>}	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.9280	0.000	1	107.9280	0.000	1	108.7660	1.404	2	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	N[5]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H)	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H){4|C<3>}	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	109.6040	0.000	1	109.6040	0.000	1	108.7660	1.404	2	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	N[5a]-3:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CN[5a]O)(H)	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CN[5a]O)(H){1|C<4>,4|H<1>}	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	106.3860	0.000	1	106.3860	0.000	1	106.3860	0.000	1	108.1954	1.200	71	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:O-2:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	C(C[5a]C[5a]2)(C[6]C[6]2H)(ORu)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	C(C[5a]C[5a]2)(C[6]C[6]2H)(ORu)	H(C[6]C[6]2C)	108.0166	0.369	5	108.0166	0.136	5	108.0166	0.136	5	107.8717	0.235	6	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:N-2:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[6a]N)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NN)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[6a]N)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(NN)	H(C[6]C[6]2C)	107.1470	0.000	1	107.1470	0.000	1	107.1470	0.000	1	107.8717	0.235	6	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:3:	4:	C[5,6,6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[5,6,6]C[5,6]C[6,6]C[5])(C[6]C[6]CH)(CC[5a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	H(C[6]C[5,6,6]C[6]C)	C[6](C[5,6,6]C[5,6]C[6,6]C[5])(C[6]C[6]CH)(CC[5a]C)(H){1|O<2>,5|C<4>,5|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	H(C[6]C[5,6,6]C[6]C)	103.1620	0.000	1	103.1620	0.000	1	103.1620	0.000	1	107.1299	2.297	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6,6a]CH)(C[6]O[6]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]CH)(C[6]O[6]HH)(CC[6a]C)(H){2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	H(C[6]C[6]2C)	107.7770	0.416	3	107.7770	0.173	3	107.5267	0.628	10	107.1299	2.297	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]N[6]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]HO)(C[6]N[6]HH)(CC[6a]C)(H){1|S<4>,2|C<3>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	H(C[6]C[6]2C)	107.4430	0.000	1	107.4430	0.000	1	107.5267	0.628	10	107.1299	2.297	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]C)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	H(C[6]C[6]2C)	105.9420	0.000	1	105.9420	0.000	1	107.5267	0.628	10	107.1299	2.297	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]C)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]C)(H){1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]C)	H(C[6]C[6]2C)	107.6470	0.000	1	107.6470	0.000	1	107.5267	0.628	10	107.1299	2.297	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[6a]C)(H){1|C<4>,1|N<2>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC[6a]H)	H(C[6]C[6]2C)	107.1450	0.624	2	107.1450	0.389	2	107.5267	0.628	10	107.1299	2.297	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]C[6]NiH)(C[6]C[6]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNiC)	H(C[6]C[6]2C)	C[6](C[6]C[6]NiH)(C[6]C[6]HH)(CC[6a]C)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CNiC)	H(C[6]C[6]2C)	108.8920	0.000	1	108.8920	0.000	1	107.5267	0.628	10	107.1299	2.297	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	3:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:	C[6]-4:	C[6](C[6]N[6]HH)2(CC[6a]C)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	H(C[6]C[6]2C)	C[6](C[6]N[6]HH)2(CC[6a]C)(H){1|C<4>,2|S<4>}	C(C[6a]C[6a]2)(C[6]C[6]2H)(CHH)	H(C[6]C[6]2C)	107.7220	0.000	1	107.7220	0.000	1	107.5267	0.628	10	107.1299	2.297	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[4x6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6,6]HH)(CHO)(H)	C(C[6]C[4x6]C[6]H)(H)(O)	H(C[6]C[4x6]C[6]C)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6,6]HH)(CHO)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[4x6]C[6]H)(H)(O)	H(C[6]C[4x6]C[6]C)	106.8485	0.251	2	106.8485	0.063	2	106.8847	0.035	3	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[4x6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[4x6]C[6]H)(H)(O)	H(C[6]C[4x6]C[6]C)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6]HH)(CHO)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	C(C[6]C[4x6]C[6]H)(H)(O)	H(C[6]C[4x6]C[6]C)	106.9570	0.000	1	106.9570	0.000	1	106.8847	0.035	3	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[5,6,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[5,6,6]C[5,6]2O[5,6])(C[5,6]C[5,6]O[5]H)(CHO)(H)	C(C[6]C[5,6,6]C[5,6]H)(H)(O)	H(C[6]C[5,6,6]C[5,6]C)	C[6](C[5,6,6]C[5,6]2O[5,6])(C[5,6]C[5,6]O[5]H)(CHO)(H){1|O<2>,3|H<1>,6|C<4>}	C(C[6]C[5,6,6]C[5,6]H)(H)(O)	H(C[6]C[5,6,6]C[5,6]C)	108.5940	0.000	1	108.5940	0.000	1	108.5940	0.000	1	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[5,6]N[5,6,6]C[5]H)(C[6,6]C[6]N[6]O[6])(COO)(H)	C(C[6]C[5,6]C[6,6]H)(O)2	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]N[5,6,6]C[5]H)(C[6,6]C[6]N[6]O[6])(COO)(H){1|C<3>,4|C<4>,5|H<1>}	C(C[6]C[5,6]C[6,6]H)(O)2	H(C[6]C[5,6]C[6,6]C)	107.6760	0.000	1	107.6760	0.000	1	107.6760	0.000	1	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6a]C[6]H)(CHO)(H)	C(C[6]C[5,6]C[6]H)(H)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6a]C[6]H)(CHO)(H){2|C<4>,3|H<1>,4|C<3>}	C(C[6]C[5,6]C[6]H)(H)(O)	H(C[6]C[5,6]C[6]C)	106.7680	0.000	1	106.7680	0.000	1	107.7220	1.820	2	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6a]C[6]H)(CHO)(H)	C(C[6]C[5,6]C[6]H)(H)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6a]C[6]H)(CHO)(H){1|N<3>,3|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(H)(O)	H(C[6]C[5,6]C[6]C)	108.6760	0.000	1	108.6760	0.000	1	107.7220	1.820	2	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(O)2	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C(C[6]C[5,6]C[6]H)(O)2	H(C[6]C[5,6]C[6]C)	107.6763	0.385	3	107.6763	0.148	3	107.6923	0.100	4	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]C[6]H)(COO)(H)	C(C[6]C[5,6]C[6]H)(O)2	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]C[6]H)(COO)(H){2|C<3>,3|C<4>,5|H<1>}	C(C[6]C[5,6]C[6]H)(O)2	H(C[6]C[5,6]C[6]C)	107.7400	0.000	1	107.7400	0.000	1	107.6923	0.100	4	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHH)(H)	C(C[6]C[6,6]C[6]H)(H)2	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHH)(H){1|O<1>,3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(H)2	H(C[6]C[6,6]C[6]C)	90.6348	0.000	1	90.6348	0.000	1	90.6348	0.000	1	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CHO)(H){1|N<3>,3|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	108.6110	0.000	1	108.6110	0.000	1	108.2599	2.196	13	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]CC)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]CC)(CHO)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	105.0960	0.000	1	105.0960	0.000	1	108.2599	2.196	13	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CHO)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	106.7620	0.000	1	106.7620	0.000	1	108.2599	2.196	13	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)(CHO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	108.9910	0.000	1	108.9910	0.000	1	108.2599	2.196	13	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHO)(H){1|O<2>,2|H<1>,4|C<3>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	106.5900	0.000	1	106.5900	0.000	1	108.2599	2.196	13	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHO)(H){1|C<3>,1|H<1>,5|C<4>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	107.2660	0.000	1	107.2660	0.000	1	108.2599	2.196	13	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHO)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	109.5715	0.601	4	109.5715	0.362	4	108.2599	2.196	13	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]H)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]H)(CHO)(H){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	108.6810	0.000	1	108.6810	0.000	1	108.2599	2.196	13	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6]C[6a]H)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6]C[6a]H)(CHO)(H){1|C<4>,1|H<1>,6|C<3>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	109.3700	0.000	1	109.3700	0.000	1	108.2599	2.196	13	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CHO)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(H)(O)	H(C[6]C[6,6]C[6]C)	107.7260	0.000	1	107.7260	0.000	1	108.2599	2.196	13	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CHH)(H)	C(C[6]C[6]2H)(H)2	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(H)2	H(C[6]C[6]2C)	108.6190	0.000	1	108.6190	0.000	1	108.7730	2.093	6	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)2(CHH)(H)	C(C[6]C[6]2H)(H)2	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)2(CHH)(H){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(H)2	H(C[6]C[6]2C)	107.8780	0.000	1	107.8780	0.000	1	108.7730	2.093	6	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CHH)(H)	C(C[6]C[6]2H)(H)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(H)2	H(C[6]C[6]2C)	108.9405	1.200	2	109.6657	2.298	3	108.7730	2.093	6	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CHH)(H)	C(C[6]C[6]2H)(H)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CHH)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(H)2	H(C[6]C[6]2C)	111.1160	0.000	1	109.6657	2.298	3	108.7730	2.093	6	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:H-1:	C[6]-4:	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(CHH)(H)	C(C[6]C[6]2H)(H)2	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(CHH)(H){1|H<1>,1|O<1>,3|C<3>}	C(C[6]C[6]2H)(H)2	H(C[6]C[6]2C)	107.1440	0.000	1	107.1440	0.000	1	108.7730	2.093	6	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CHO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	106.8740	0.000	1	106.8740	0.000	1	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H){2|H<1>,6|C<3>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	108.5715	0.746	2	108.5715	0.557	2	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CC)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CC)(CHO)(H){3|C<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	107.7470	0.000	1	107.7470	0.000	1	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	108.2925	0.269	2	108.2925	0.073	2	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	108.4230	0.000	1	108.4230	0.000	1	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	106.3700	0.000	1	107.3950	2.101	2	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	108.4200	0.000	1	107.3950	2.101	2	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CHO)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	108.1030	0.000	1	108.1030	0.000	1	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CHO)(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	108.4430	1.498	2	108.4430	2.243	2	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]HH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]HH)(CHO)(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	109.5020	0.000	1	109.5020	0.000	1	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	108.4160	0.000	1	108.5320	0.122	4	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){1|S<2>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	108.9410	0.000	1	108.5320	0.122	4	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){3|C<3>,4|H<1>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	108.3855	0.378	2	108.5320	0.122	4	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	106.8420	0.000	1	106.8420	0.000	1	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){1|C<4>,3|H<1>,5|C<3>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	109.0360	0.000	1	108.5923	1.177	3	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){2|C<4>,2|H<1>,5|C<3>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	109.3850	0.000	1	108.5923	1.177	3	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){2|H<1>,6|C<3>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	107.3560	0.000	1	108.5923	1.177	3	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CHO)(H){1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	107.6180	0.000	1	107.6180	0.000	1	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:H-1:O-1:	C[6]-4:	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CHO)(H)	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CHO)(H){2|C<4>,2|H<1>}	C(C[6]C[6]2H)(H)(O)	H(C[6]C[6]2C)	108.0270	0.000	1	108.0270	0.000	1	108.1933	0.738	23	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	106.3470	0.000	1	106.7086	0.534	8	107.2371	1.752	39	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	106.7603	0.773	7	106.7086	0.534	8	107.2371	1.752	39	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	103.3695	0.062	2	103.3695	0.004	2	107.2371	1.752	39	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	107.6420	0.106	2	107.5888	0.053	4	107.2371	1.752	39	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	107.5355	0.370	2	107.5888	0.053	4	107.2371	1.752	39	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|N<4>,3|H<1>}	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	107.0500	0.000	1	107.6593	1.066	25	107.2371	1.752	39	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	107.6683	1.208	16	107.6593	1.066	25	107.2371	1.752	39	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	107.4848	0.684	5	107.6593	1.066	25	107.2371	1.752	39	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|N<4>,4|H<1>}	C(C[6]C[6]2H)(O)2	H(C[6]C[6]2C)	108.1053	0.588	3	107.6593	1.066	25	107.2371	1.752	39	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(O)2	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]N[6]H)(O)2	H(C[6]C[6]N[6]C)	108.1120	0.000	1	108.1120	0.000	1	107.5340	0.459	4	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(O)2	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(O)2	H(C[6]C[6]N[6]C)	107.3430	0.964	2	107.3430	0.930	2	107.5340	0.459	4	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:1:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:O-1:O-1:	C[6]-4:	C[6](C[6]S[6]HH)(N[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(O)2	H(C[6]C[6]N[6]C)	C[6](C[6]S[6]HH)(N[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]N[6]H)(O)2	H(C[6]C[6]N[6]C)	107.3380	0.000	1	107.3380	0.000	1	107.5340	0.459	4	107.5733	4.591	97	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6a]C[6a]H)(COO)(H)	C(C[6]C[3,6]C[6]H)(OC)(O)	H(C[6]C[3,6]C[6]C)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6a]C[6a]H)(COO)(H){1|H<1>,4|C<3>}	C(C[6]C[3,6]C[6]H)(OC)(O)	H(C[6]C[3,6]C[6]C)	107.8610	0.000	1	107.8610	0.000	1	108.9010	2.163	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6a]C[6]H)(COO)(H)	C(C[6]C[3,6]C[6]H)(OC)(O)	H(C[6]C[3,6]C[6]C)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6a]C[6]H)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	C(C[6]C[3,6]C[6]H)(OC)(O)	H(C[6]C[3,6]C[6]C)	109.9410	0.000	1	109.9410	0.000	1	108.9010	2.163	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[3x6]C[6]H)(OC)(O)	H(C[6]C[3x6]C[6]C)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[3x6]C[6]H)(OC)(O)	H(C[6]C[3x6]C[6]C)	108.1395	0.274	2	108.1395	0.075	2	108.2453	0.071	3	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[3x6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[3x6]C[6]H)(OC)(O)	H(C[6]C[3x6]C[6]C)	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[3x6]C[6]H)(OC)(O)	H(C[6]C[3x6]C[6]C)	108.4570	0.000	1	108.4570	0.000	1	108.2453	0.071	3	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[4x6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H)	C(C[6]C[4x6]C[6]H)(OC)(O)	H(C[6]C[4x6]C[6]C)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H){2|C<4>,3|C<3>,3|H<1>}	C(C[6]C[4x6]C[6]H)(OC)(O)	H(C[6]C[4x6]C[6]C)	105.3330	0.000	1	105.3330	0.000	1	105.3330	0.000	1	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6]C[6]CH)(COO)(H)	C(C[6]C[5,5,6]C[6]H)(OC)(O)	H(C[6]C[5,5,6]C[6]C)	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6]C[6]CH)(COO)(H){2|C<3>,2|C<4>,2|N<3>,4|H<1>}	C(C[6]C[5,5,6]C[6]H)(OC)(O)	H(C[6]C[5,5,6]C[6]C)	105.5860	0.000	1	105.5860	0.000	1	106.2670	0.928	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,5,6]C[5,5]N[5,6]N[5])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,5,6]C[6]H)(OC)(O)	H(C[6]C[5,5,6]C[6]C)	C[6](C[5,5,6]C[5,5]N[5,6]N[5])(C[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C(C[6]C[5,5,6]C[6]H)(OC)(O)	H(C[6]C[5,5,6]C[6]C)	106.9480	0.000	1	106.9480	0.000	1	106.2670	0.928	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6,6]C[5,6,6]C[5,6a]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H)	C(C[6]C[5,6,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6,6]C[6,6]C)	C[6](C[5,6,6]C[5,6,6]C[5,6a]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|N<3>,3|C<3>,3|C<4>,5|H<1>}	C(C[6]C[5,6,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6,6]C[6,6]C)	106.2380	0.000	1	106.2380	0.000	1	106.2380	0.000	1	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[6]CC)(COO)(H)	C(C[6]C[5,6,6]C[6]H)(OC)(O)	H(C[6]C[5,6,6]C[6]C)	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[6]CC)(COO)(H){2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5,6,6]C[6]H)(OC)(O)	H(C[6]C[5,6,6]C[6]C)	105.9845	0.206	2	105.9845	0.042	2	105.9845	0.042	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])2(COO)(H)	C(C[6]C[5,6]2H)(OC)(O)	H(C[6]C[5,6]2C)	C[6](C[5,6]C[5,6a]C[5]C[6])2(COO)(H){1|O<2>,2|N<3>,2|O<1>,7|C<3>}	C(C[6]C[5,6]2H)(OC)(O)	H(C[6]C[5,6]2C)	105.8670	0.000	1	105.8670	0.000	1	105.5658	0.184	5	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[5,6]C[5,6]C[5]H)(COO)(H)	C(C[6]C[5,6]2H)(OC)(O)	H(C[6]C[5,6]2C)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[5,6]C[5,6]C[5]H)(COO)(H){1|O<1>,2|C<4>,2|N<3>,3|C<3>,3|H<1>}	C(C[6]C[5,6]2H)(OC)(O)	H(C[6]C[5,6]2C)	106.1060	0.000	1	106.1060	0.000	1	105.5658	0.184	5	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H)	C(C[6]C[5,6]2H)(OC)(O)	H(C[6]C[5,6]2C)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H){1|N<2>,1|N<3>,2|C<3>,2|C<4>,2|O<1>,2|O<2>,3|H<1>}	C(C[6]C[5,6]2H)(OC)(O)	H(C[6]C[5,6]2C)	105.5590	0.000	1	105.2853	0.059	3	105.5658	0.184	5	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H)	C(C[6]C[5,6]2H)(OC)(O)	H(C[6]C[5,6]2C)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H){1|N<2>,1|O<2>,2|C<3>,2|C<4>,2|N<3>,2|O<1>,3|H<1>}	C(C[6]C[5,6]2H)(OC)(O)	H(C[6]C[5,6]2C)	105.1485	0.073	2	105.2853	0.059	3	105.5658	0.184	5	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]O[6]H)(COO)(H)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]O[6]H)(COO)(H){1|C<3>,1|H<1>,3|C<4>,3|O<2>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6]C[6,6]C)	108.0810	0.000	1	108.0810	0.000	1	107.2946	1.316	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6]C[6,6]C)	106.7220	0.000	1	105.9520	1.186	2	107.2946	1.316	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H){1|C<3>,1|O<1>,2|H<1>,2|O<2>,4|C<4>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6]C[6,6]C)	105.1820	0.000	1	105.9520	1.186	2	107.2946	1.316	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6]C[6,6]C)	107.5830	0.359	2	107.5830	0.129	2	107.2946	1.316	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H){3|C<4>}	C(C[6]C[5,6]C[6,6]H)(OC)(O)	H(C[6]C[5,6]C[6,6]C)	107.6250	1.210	4	107.6250	1.463	4	107.2946	1.316	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-2:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CHN)(H)	C(C[6]C[5,6]C[6]H)(NN)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CHN)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(NN)(H)	H(C[6]C[5,6]C[6]C)	108.8830	0.000	1	108.8830	0.000	1	108.8830	0.000	1	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]CH)(COO)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.2080	0.000	1	108.2080	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.3890	0.240	2	106.3890	0.058	2	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.6000	0.000	1	108.6000	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.2625	0.194	2	108.2625	0.038	2	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	109.1440	0.000	1	109.1440	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3,6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3,6]CH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.5990	0.000	1	107.5990	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.1140	0.000	1	108.1140	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.8395	0.271	2	108.8395	0.073	2	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.5270	0.426	2	108.5270	0.181	2	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(COO)(H){1|Si<4>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	110.1500	0.000	1	110.1500	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	109.1380	0.000	1	107.8337	2.032	3	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.3120	0.000	1	107.8337	2.032	3	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.0510	0.000	1	107.8337	2.032	3	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC[5])(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC[5])(O)	H(C[6]C[5,6]C[6]C)	108.4460	0.000	1	108.4460	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|Br<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	109.1840	0.000	1	108.4043	0.998	3	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	107.2780	0.000	1	108.4043	0.998	3	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	108.7510	0.000	1	108.4043	0.998	3	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	109.8867	0.274	3	109.1115	1.999	6	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	109.2755	0.972	2	109.1115	1.999	6	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.4580	0.000	1	109.1115	1.999	6	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]HO)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	109.1060	0.000	1	109.1060	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]CH)(COO)(H){1|N<3>,1|O<1>,1|O<2>,5|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.7560	0.000	1	106.7560	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.7200	0.000	1	106.7200	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(COO)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.3720	0.000	1	106.3720	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.3510	1.223	3	106.3510	1.497	3	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CC)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CC)(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	105.0900	0.000	1	105.0900	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.8700	0.000	1	107.2240	0.251	2	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.5780	0.000	1	107.2240	0.251	2	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	105.7360	0.000	1	106.7949	0.569	7	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|O<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	105.9770	0.000	1	106.7949	0.569	7	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.8100	0.000	1	106.7949	0.569	7	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|N<3>,2|O<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.2770	0.287	2	106.7949	0.569	7	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|N<3>,2|O<1>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.8860	0.000	1	106.7949	0.569	7	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.6010	0.000	1	106.7949	0.569	7	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HN)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HN)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.8880	0.000	1	106.8880	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6,6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6,6]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<4>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.4900	0.000	1	108.4900	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]CH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]CH)(COO)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.3860	0.000	1	106.3860	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(COO)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.4460	0.000	1	106.4460	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>,3|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.3080	0.000	1	108.3080	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HN)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HN)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.9110	0.000	1	107.9110	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]N[5,6]O)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]N[5,6]O)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.7790	0.000	1	108.7790	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,5|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	104.2030	0.000	1	104.2030	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	105.0010	0.000	1	105.7357	2.030	7	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,2|C<4>,2|H<1>,5|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.2800	2.182	3	105.7357	2.030	7	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,2|H<1>,3|C<4>,4|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	105.4363	0.695	3	105.7357	2.030	7	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.1913	0.072	6	107.9590	0.177	9	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){1|C<4>,4|C<3>,5|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.7295	0.295	2	107.9590	0.177	9	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){2|C<4>,4|C<3>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.0240	0.000	1	107.9590	0.177	9	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	105.8790	0.000	1	106.0355	0.049	2	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	106.1920	0.000	1	106.0355	0.049	2	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.5810	0.402	2	107.5810	0.161	2	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|I<1>,3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	105.6530	0.000	1	108.0042	2.163	5	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|I<1>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	107.6250	0.000	1	108.0042	2.163	5	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	109.1775	0.284	2	108.0042	2.163	5	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.3880	0.000	1	108.0042	2.163	5	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C(C[6]C[5,6]C[6]H)(OH)(O)	H(C[6]C[5,6]C[6]C)	108.3635	0.216	2	108.3635	0.047	2	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.6300	0.000	1	108.6300	0.000	1	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(COO)(H)	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(COO)(H){2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(OC)(O)	H(C[6]C[5,6]C[6]C)	108.4563	0.246	3	108.4563	0.061	3	107.5899	1.898	83	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:S-2:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]O)(C[6]C[6]HH)(COS)(H)	C(C[6]C[5,6]C[6]H)(SC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5,6]O)(C[6]C[6]HH)(COS)(H){2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(SC)(O)	H(C[6]C[5,6]C[6]C)	107.2725	0.534	2	107.2725	0.285	2	107.2725	0.285	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[5]H)(COO)(H)	C(C[6]C[5,6]C[6,6]H)(OH)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[5]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6,6]H)(OH)(O)	H(C[6]C[5,6]C[6,6]C)	107.0700	0.000	1	107.0700	0.000	1	107.0700	0.000	1	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-2:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHN)(H)	C(C[6]C[6,6]C[6]H)(NN)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHN)(H){1|O<2>,2|H<1>,4|C<3>}	C(C[6]C[6,6]C[6]H)(NN)(H)	H(C[6]C[6,6]C[6]C)	106.9670	0.000	1	106.9670	0.000	1	106.6865	0.157	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-2:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHN)(H)	C(C[6]C[6,6]C[6]H)(NN)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHN)(H){1|C<3>,1|H<1>,5|C<4>}	C(C[6]C[6,6]C[6]H)(NN)(H)	H(C[6]C[6,6]C[6]C)	106.4060	0.000	1	106.4060	0.000	1	106.6865	0.157	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	107.4350	0.000	1	107.5550	0.029	2	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	107.6750	0.000	1	107.5550	0.029	2	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	108.9360	0.000	1	108.9360	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[5a,6,6]C[6]O)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5a,6,6]C[6]O)(C[6]C[6]CH)(COO)(H){1|O<1>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	108.4340	0.000	1	108.4340	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	105.4240	0.000	1	105.4240	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(COO)(H){1|C<4>,2|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	108.9190	0.000	1	108.9190	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	105.3060	0.000	1	105.3060	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	107.7810	0.585	2	107.4056	0.405	9	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	107.1296	0.704	5	107.4056	0.405	9	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	107.7200	0.226	2	107.4056	0.405	9	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	106.5640	0.089	2	106.5640	0.008	2	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6a]H)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6a]H)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	104.2410	0.000	1	104.2410	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	108.4400	0.000	1	108.4400	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	108.3190	0.000	1	108.3190	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	107.6320	0.000	1	107.6320	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	104.3180	0.229	2	106.7675	2.020	14	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	106.6465	1.152	2	106.7675	2.020	14	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	107.1837	0.167	3	106.7675	2.020	14	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	107.3236	1.298	7	106.7675	2.020	14	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	105.7390	0.000	1	106.7966	0.821	5	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	108.0720	0.000	1	106.7966	0.821	5	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	107.1330	0.000	1	106.7966	0.821	5	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<2>,3|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	106.1500	0.000	1	106.7966	0.821	5	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	106.8890	0.000	1	106.7966	0.821	5	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	108.2260	1.032	4	107.9898	1.368	9	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	106.7270	1.059	2	107.9898	1.368	9	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	108.5167	1.091	3	107.9898	1.368	9	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	109.3140	0.000	1	109.3140	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	103.0310	0.000	1	103.0310	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(OH)(O)	H(C[6]C[6,6]C[6]C)	109.3425	0.530	2	109.3425	0.281	2	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	105.6430	0.000	1	105.6430	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]N[5,3x6]C[6,6a]H)(C[6]N[6]CH)(COO)(H)	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]N[5,3x6]C[6,6a]H)(C[6]N[6]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6,6]C[6]H)(OC)(O)	H(C[6]C[6,6]C[6]C)	107.5650	0.000	1	107.5650	0.000	1	107.2395	2.073	56	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6,6]-4:S[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H)	C(C[6]C[6,6]S[6]H)(OC)(O)	H(C[6]C[6,6]S[6]C)	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H){2|C<3>,3|C<4>}	C(C[6]C[6,6]S[6]H)(OC)(O)	H(C[6]C[6,6]S[6]C)	106.9570	0.000	1	106.9570	0.000	1	106.9570	0.000	1	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-2:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCH)(H)	C(C[6]C[6]2H)(CC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC)(H)	H(C[6]C[6]2C)	107.6055	0.431	2	107.6055	0.185	2	107.6055	0.185	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NN)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NN)(O)	H(C[6]C[6]2C)	109.2540	0.000	1	109.2540	0.000	1	108.9945	0.135	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	C(C[6]C[6]2H)(NH)(O)	H(C[6]C[6]2C)	108.7350	0.000	1	108.7350	0.000	1	108.9945	0.135	2	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[3,6]C[6a]H)(C[6]C[5,6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[3,6]C[6a]H)(C[6]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.1420	0.000	1	109.1420	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	105.2815	0.392	2	105.2815	0.154	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.6460	0.000	1	108.3708	1.047	4	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.1510	0.000	1	108.3708	1.047	4	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.3420	0.000	1	108.3708	1.047	4	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.3440	0.000	1	108.3708	1.047	4	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.1185	0.005	2	106.1185	0.000	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.2130	0.000	1	107.2130	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HO)(COO)(H){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.1810	0.000	1	108.1810	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.0673	0.580	3	107.0673	0.337	3	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6]H)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.5380	0.000	1	109.5380	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]CH)(COO)(H){1|S<2>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.4980	0.000	1	109.4980	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.3950	0.000	1	106.3950	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CO)(COO)(H){1|S<2>,2|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.0350	0.000	1	108.0350	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	106.0530	0.482	2	106.0530	0.233	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.2200	0.000	1	106.2200	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(COO)(H){2|C<3>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	103.7640	0.000	1	103.7640	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	108.5050	0.368	2	108.5050	0.135	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H){4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.0090	0.000	1	106.0090	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H){1|C<4>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.4590	0.000	1	108.7145	1.109	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H){4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.9700	0.000	1	108.7145	1.109	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.3900	0.000	1	109.3900	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(COO)(H){1|C<3>,1|N<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.4295	0.424	2	106.4295	0.179	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.8360	0.000	1	107.8360	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	109.3710	0.000	1	108.3347	0.964	4	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.9893	0.855	3	108.3347	0.964	4	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<3>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.8692	1.106	6	106.2073	1.984	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	104.9690	0.539	3	106.2073	1.984	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)2(COO)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.7940	0.000	1	106.2073	1.984	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)2(COO)(H){2|C<3>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	104.3640	0.000	1	106.2073	1.984	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	106.8870	0.000	1	107.8653	0.824	3	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)2(COO)(H){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	108.3545	0.462	2	107.8653	0.824	3	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]B[5]H)(C[6]C[5a]N[6]H)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]B[5]H)(C[6]C[5a]N[6]H)(COO)(H){1|H<1>,2|O<2>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.6550	0.000	1	108.6550	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HP)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HP)(COO)(H){1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	104.9610	0.000	1	104.9610	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<2>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.6490	0.000	1	106.6490	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	108.0580	0.000	1	108.0580	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(COO)(H){1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.4070	0.000	1	107.4070	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.0840	0.000	1	107.0840	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.1980	0.000	1	107.1980	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.7150	0.000	1	107.3938	3.168	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	102.5850	0.000	1	107.3938	3.168	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.2720	0.000	1	107.3938	3.168	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.0090	0.605	4	107.3938	3.168	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|N<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.5100	0.000	1	107.3938	3.168	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.7960	0.000	1	107.3938	3.168	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.7090	0.192	2	107.3938	3.168	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC[6])(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(OC[6])(O)	H(C[6]C[6]2C)	108.2410	0.169	4	108.2410	0.028	4	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OCo)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(OCo)(O)	H(C[6]C[6]2C)	107.3330	0.000	1	107.3330	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	106.4170	0.000	1	107.0355	1.366	39	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	106.9554	0.917	14	107.0355	1.366	39	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	105.9537	1.448	4	107.0355	1.366	39	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.5490	0.000	1	107.0355	1.366	39	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.2523	1.291	17	107.0355	1.366	39	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.9695	0.257	2	107.0355	1.366	39	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.5220	1.192	2	108.3790	0.772	3	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.0930	0.000	1	108.3790	0.772	3	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.6280	0.000	1	107.6280	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]N[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(COO)(H){1|H<1>,3|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	103.7235	0.328	4	103.7235	0.107	4	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.2855	0.121	2	108.1335	0.605	4	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.9815	1.307	2	108.1335	0.605	4	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	108.0095	0.671	2	107.0493	2.941	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	108.2550	0.109	4	107.0493	2.941	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	108.3130	0.000	1	107.0493	2.941	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	105.0475	1.102	4	107.0493	2.941	11	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	113.1550	0.000	1	113.1550	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(COO)(H){2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.8690	0.000	1	107.8690	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.3460	0.000	1	108.4742	0.447	5	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.2562	0.529	4	108.4742	0.447	5	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.3030	0.574	2	107.0897	3.339	8	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.2810	0.983	2	107.0897	3.339	8	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	105.8875	1.872	4	107.0897	3.339	8	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C(C[6]C[6]2H)(OC[6a])(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(OC[6a])(O)	H(C[6]C[6]2C)	108.2800	0.000	1	108.2800	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<4>,1|N<4>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.4300	0.000	1	107.4300	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.1820	0.000	1	107.1820	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.0620	0.000	1	109.0620	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	109.2160	0.000	1	107.9653	0.473	6	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.7152	0.350	5	107.9653	0.473	6	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]HP)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]HP)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.2750	0.000	1	107.2750	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|Br<1>,1|C<4>,1|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.1970	0.000	1	108.1970	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|Br<1>,1|C<4>,1|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.6700	0.000	1	107.6880	0.324	3	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|C<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.6970	0.805	2	107.6880	0.324	3	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.2490	0.000	1	107.2490	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(COO)(H){1|C<4>,1|H<1>,1|I<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.8490	0.000	1	107.8490	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.6700	0.518	2	107.3448	1.246	9	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.9425	2.589	2	107.3448	1.246	9	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.9610	0.584	2	107.3448	1.246	9	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.6520	0.437	3	107.3448	1.246	9	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC[3,6])(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC[3,6])(O)	H(C[6]C[6]2C)	107.8210	0.000	1	107.8210	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC[5])(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC[5])(O)	H(C[6]C[6]2C)	107.9050	0.000	1	107.9050	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC[6a])(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OC[6a])(O)	H(C[6]C[6]2C)	108.4510	0.054	2	108.3667	0.023	3	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OC[6a])(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|C<4>}	C(C[6]C[6]2H)(OC[6a])(O)	H(C[6]C[6]2C)	108.1980	0.000	1	108.3667	0.023	3	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OCo)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OCo)(O)	H(C[6]C[6]2C)	106.7200	0.000	1	106.7200	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OCu)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OCu)(O)	H(C[6]C[6]2C)	107.2680	0.000	1	107.2680	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.8500	0.000	1	107.6097	1.056	121	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.4525	0.405	2	107.6097	1.056	121	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	108.4260	0.000	1	107.6097	1.056	121	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.6866	1.175	62	107.6097	1.056	121	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,3|C<3>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.8340	0.000	1	107.6097	1.056	121	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.4902	0.759	41	107.6097	1.056	121	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	106.8552	1.785	4	107.6097	1.056	121	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|N<4>,4|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.8527	0.799	9	107.6097	1.056	121	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OMn)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OMn)(O)	H(C[6]C[6]2C)	108.0060	0.000	1	108.0060	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(ON[5])(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(ON[5])(O)	H(C[6]C[6]2C)	108.0570	0.000	1	108.0570	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OZn)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OZn)(O)	H(C[6]C[6]2C)	108.4195	0.019	2	108.4195	0.000	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H){1|C<4>,1|S<4>,2|H<1>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	108.6190	0.000	1	108.6190	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H){1|H<1>,2|C<2>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.2040	0.000	1	109.2040	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<2>,2|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.4760	0.594	2	108.6673	0.313	7	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.7160	0.000	1	108.6673	0.313	7	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.1500	0.000	1	108.6673	0.313	7	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){3|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.6177	0.196	3	108.6673	0.313	7	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.8400	0.000	1	108.8400	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HN)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HN)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.4280	0.000	2	106.4280	0.000	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)(H){1|H<1>,1|O<2>,6|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.9800	0.000	1	107.9800	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){1|C<4>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.9290	0.318	4	107.6094	0.586	5	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.3310	0.000	1	107.6094	0.586	5	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)2(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)2(COO)(H){2|C<4>,2|H<1>,5|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.9950	0.000	2	107.9950	0.000	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(COO)(H){1|O<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.6610	0.000	1	108.6610	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(COO)(H){3|C<3>,4|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.9040	0.000	1	107.9040	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HN)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HN)(COO)(H){1|H<1>,4|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.1280	0.000	1	109.1280	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(COO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.3870	0.000	1	107.3870	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	107.8990	0.473	4	108.0656	0.265	7	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(OH)(O)	H(C[6]C[6]2C)	108.2877	0.573	3	108.0656	0.265	7	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H){1|H<1>,1|N<2>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.3450	0.393	2	108.3450	0.155	2	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H){2|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	108.8963	0.659	7	108.8963	0.435	7	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(COO)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.4910	0.000	1	107.4910	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	109.3710	0.000	1	109.3710	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,3|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.1370	0.000	1	107.1370	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	106.9040	0.000	1	106.9040	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(OC)(O)	H(C[6]C[6]2C)	107.1860	0.000	1	107.1860	0.000	1	107.5397	1.659	352	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5a,6]HH)(N[6]C[6]CH)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[5a,6]HH)(N[6]C[6]CH)(COO)(H){1|H<1>,3|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	106.5390	0.000	1	106.5390	0.000	1	108.2749	1.229	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]CH)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]CH)(COO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	106.8890	0.000	1	106.8890	0.000	1	108.2749	1.229	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(N[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6a]HH)(N[6]C[6]HH)(COO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	109.2870	0.000	2	109.2870	0.000	2	108.2749	1.229	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	108.8150	0.243	2	108.8150	0.059	2	108.2749	1.229	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	107.5400	0.000	1	107.6800	0.039	2	108.2749	1.229	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]N[6]H)(OH)(O)	H(C[6]C[6]N[6]C)	107.8200	0.000	1	107.6800	0.039	2	108.2749	1.229	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(N[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]HH)(COO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]N[6]H)(OC)(O)	H(C[6]C[6]N[6]C)	109.4820	0.000	1	109.4820	0.000	1	108.2749	1.229	9	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){1|H<1>,1|S<2>,4|C<3>}	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	108.1225	0.039	2	108.1225	0.002	2	108.0107	0.743	11	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H)	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	107.3680	0.000	1	107.3680	0.000	1	108.0107	0.743	11	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	108.3558	1.031	4	107.9507	1.325	6	108.0107	0.743	11	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	107.9960	0.000	1	107.9507	1.325	6	108.0107	0.743	11	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	106.2850	0.000	1	107.9507	1.325	6	108.0107	0.743	11	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){3|C<3>,3|C<4>}	C(C[6]C[6]S[6]H)(OC)(O)	H(C[6]C[6]S[6]C)	108.4005	0.194	2	108.4005	0.038	2	108.0107	0.743	11	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	N[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6]IrH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OIr)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6]IrH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(OIr)(O)	H(C[6]C[6]N[6]C)	106.5800	0.000	1	106.5800	0.000	1	104.1830	11.711	6	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	N[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6]OsH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OOs)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6]OsH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(OOs)(O)	H(C[6]C[6]N[6]C)	98.1727	0.000	1	98.1727	0.000	1	104.1830	11.711	6	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	N[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6]PtH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OPt)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6]PtH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(OPt)(O)	H(C[6]C[6]N[6]C)	106.6390	0.130	2	106.6390	0.017	2	104.1830	11.711	6	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	N[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](N[6]C[6]RuH)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(ORu)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6]RuH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(ORu)(O)	H(C[6]C[6]N[6]C)	103.5335	1.940	2	103.5335	3.762	2	104.1830	11.711	6	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:1:	4:	Si[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-1:	C[6]-4:	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]CH)(COO)(H)	C(C[6]Si[6]C[6]H)(OC)(O)	H(C[6]Si[6]C[6]C)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]CH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]Si[6]C[6]H)(OC)(O)	H(C[6]Si[6]C[6]C)	108.6280	0.000	1	108.6280	0.000	1	108.6280	0.000	1	107.4761	1.935	554	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-2:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(OCu)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(OCu)2	H(C[6]C[6]2C)	107.3388	1.040	6	107.3388	1.082	6	107.3087	0.908	7	107.3087	0.908	7	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:2:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-2:O-2:	C[6]-4:	C[6](C[6]C[6]HH)2(COO)(H)	C(C[6]C[6]2H)(ORe)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(ORe)2	H(C[6]C[6]2C)	107.1280	0.000	1	107.1280	0.000	1	107.3087	0.908	7	107.3087	0.908	7	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[3,6]C[3,6]O[3]H)(C[5,6]C[5,6]C[5]C)(CCH)(H)	C(C[6]C[3,6]C[5,6]H)(CCH)(H)	H(C[6]C[3,6]C[5,6]C)	C[6](C[3,6]C[3,6]O[3]H)(C[5,6]C[5,6]C[5]C)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C(C[6]C[3,6]C[5,6]H)(CCH)(H)	H(C[6]C[3,6]C[5,6]C)	107.3642	0.335	4	107.3642	0.112	4	107.3642	0.112	4	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H)	C(C[6]C[3,6]C[6]H)(CCC)(H)	H(C[6]C[3,6]C[6]C)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H){1|C<3>,1|O<2>,2|H<1>,5|C<4>}	C(C[6]C[3,6]C[6]H)(CCC)(H)	H(C[6]C[3,6]C[6]C)	106.7270	0.933	2	106.5033	0.586	3	107.0746	1.252	5	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H)	C(C[6]C[3,6]C[6]H)(CCC)(H)	H(C[6]C[3,6]C[6]C)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H){1|O<2>,2|H<1>,6|C<4>}	C(C[6]C[3,6]C[6]H)(CCC)(H)	H(C[6]C[3,6]C[6]C)	106.0560	0.000	1	106.5033	0.586	3	107.0746	1.252	5	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H)	C(C[6]C[3,6]C[6]H)(CHH)(H)	H(C[6]C[3,6]C[6]C)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[5]C[6]O)(CCH)(H){1|O<2>,2|H<1>,6|C<4>}	C(C[6]C[3,6]C[6]H)(CHH)(H)	H(C[6]C[3,6]C[6]C)	108.7650	0.000	1	108.7650	0.000	1	107.0746	1.252	5	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[5]C[6]O)(CCH)(H)	C(C[6]C[3,6]C[6]H)(CHH)(H)	H(C[6]C[3,6]C[6]C)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[5]C[6]O)(CCH)(H){1|O<2>,3|H<1>,6|C<4>}	C(C[6]C[3,6]C[6]H)(CHH)(H)	H(C[6]C[3,6]C[6]C)	107.0980	0.000	1	107.0980	0.000	1	107.0746	1.252	5	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[3x6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[3x6]C[6,6]2C[6])(C[6]C[6]HH)(CCH)(H)	C(C[6]C[3x6]C[6]H)(CHH)(H)	H(C[6]C[3x6]C[6]C)	C[6](C[3x6]C[6,6]2C[6])(C[6]C[6]HH)(CCH)(H){1|B<4>,1|C<3>,2|C<4>,7|H<1>}	C(C[6]C[3x6]C[6]H)(CHH)(H)	H(C[6]C[3x6]C[6]C)	107.4340	0.000	1	107.4340	0.000	1	107.4340	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6,6]C[5,6]C[6,6]O[5])(C[6]O[6]CC)(CCH)(H)	C(C[6]C[5,6,6]C[6]H)(CCH)(H)	H(C[6]C[5,6,6]C[6]C)	C[6](C[5,6,6]C[5,6]C[6,6]O[5])(C[6]O[6]CC)(CCH)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(C[6]C[5,6,6]C[6]H)(CCH)(H)	H(C[6]C[5,6,6]C[6]C)	106.9440	0.000	1	106.9440	0.000	1	106.9440	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:C[5]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(CC[5]O)(H)	C(C[6]C[5,6]2H)(C[5]C[5]2)(O)	H(C[6]C[5,6]2C)	C[6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(CC[5]O)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5,6]2H)(C[5]C[5]2)(O)	H(C[6]C[5,6]2C)	109.1470	0.000	1	109.1470	0.000	1	109.1470	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(CCH)(H)	C(C[6]C[5,6]C[6,6]H)(CC[6]H)(H)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(CCH)(H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6,6]H)(CC[6]H)(H)	H(C[6]C[5,6]C[6,6]C)	109.3230	0.000	1	109.3230	0.000	1	109.3230	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6,6]C)	108.0542	0.327	5	107.9936	0.088	7	107.6804	0.826	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,1|N<3>,2|H<1>,2|O<1>,4|C<3>}	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6,6]C)	107.8420	0.195	2	107.9936	0.088	7	107.6804	0.826	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6,6]C)	108.3310	0.047	2	107.1322	1.947	4	107.6804	0.826	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6,6]C)	105.9335	0.303	2	107.1322	1.947	4	107.6804	0.826	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)(CCH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	107.5020	0.000	1	107.5020	0.000	1	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HO)(CCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	107.5100	0.000	1	107.5100	0.000	1	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5]C[6]O)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5]C[6]O)(CCH)(H){1|N<2>,1|N<3>,2|H<1>,6|C<4>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	107.7647	0.133	4	107.7647	0.018	4	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CCH)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	106.0350	0.000	1	106.0350	0.000	1	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH)(H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	108.2890	0.000	1	108.1180	0.058	2	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CCH)(H){1|Br<1>,1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	107.9470	0.000	1	108.1180	0.058	2	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CC[6a]H)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CC[6a]H)(H)	H(C[6]C[5,6]C[6]C)	106.9980	0.795	2	106.9980	0.632	2	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]HO)(CCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	107.3500	0.000	1	107.3500	0.000	1	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCl2)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]HH)(CCH)(H){1|C<3>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(CCl2)(H)	H(C[6]C[5,6]C[6]C)	108.6480	0.000	1	108.6480	0.000	1	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6]HH)(CCH)(H){1|N<4>,2|C<3>,2|C<4>,5|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	105.9920	0.000	1	105.9920	0.000	1	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(CCH)(H)	H(C[6]C[5,6]C[6]C)	107.8930	0.173	2	107.8930	0.030	2	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(CCH)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	106.5170	0.000	1	106.5170	0.000	1	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[5,6]C[5]C[6]N[5])(C[6]N[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]C[6]N[5])(C[6]N[6]HH)(CCH)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(CHH)(H)	H(C[6]C[5,6]C[6]C)	106.3970	0.000	1	106.3970	0.000	1	107.3904	0.609	18	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]CH)(CCO)(H)	C(C[6]C[5,6]C[6]H)(CCC)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]CH)(CCO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(CCC)(O)	H(C[6]C[5,6]C[6]C)	106.1370	0.000	1	106.1370	0.000	1	106.1370	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[6]H)(H)	C(C[6]C[5,6]C[6]H)(C[6]C[6]2)(H)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[6]H)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[5,6]C[6]H)(C[6]C[6]2)(H)	H(C[6]C[5,6]C[6]C)	105.6480	0.000	1	105.6480	0.000	1	105.6480	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	106.8207	0.350	3	106.8207	0.123	3	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]CH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	107.3230	0.000	1	107.3230	0.000	1	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]SiH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]SiH)(CC[6a]O)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	107.9340	0.000	1	107.9340	0.000	1	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	107.9575	0.387	2	107.9575	0.150	2	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6,6a]CH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6,6a]CH)(CC[6a]O)(H){1|O<2>,5|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	108.2740	0.000	1	108.2740	0.000	1	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(CC[6a]O)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	107.8560	0.000	1	107.8560	0.000	1	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]HH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]HH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	107.7207	0.320	4	107.7207	0.103	4	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	107.2470	0.000	1	107.2607	0.001	3	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	107.3040	0.000	1	107.2607	0.001	3	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	107.2310	0.000	1	107.2607	0.001	3	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[5,6]C[6]C)	107.8500	0.000	1	107.8500	0.000	1	107.5458	0.244	17	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CN[5]O)(H)	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CN[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[5,6]C[6]C)	108.5405	0.090	2	108.5405	0.008	2	108.6350	0.031	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]CH)(CN[5]O)(H)	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]CH)(CN[5]O)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[5,6]C[6]C)	108.8240	0.000	1	108.8240	0.000	1	108.6350	0.031	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,5]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H)	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,5]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	H(C[6]C[5,6]C[6]C)	107.8780	0.000	1	107.8780	0.000	1	107.5380	0.197	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H)	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	H(C[6]C[5,6]C[6]C)	107.3680	0.470	2	107.3680	0.220	2	107.5380	0.197	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[5,3x6]P[6]H)(C[6]P[5,5,6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5,3x6]P[6]H)(C[6]P[5,5,6]CH)(CCH)(H){1|O<2>,2|C<3>,2|W<6>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	106.2660	0.000	1	106.2660	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CCH)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	105.1450	0.498	3	105.1450	0.248	3	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	92.3993	0.000	1	99.7431	107.864	2	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	107.0870	0.000	1	99.7431	107.864	2	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CCC)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HO)(CCH)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	C(C[6]C[6,6]C[6]H)(CCC)(H)	H(C[6]C[6,6]C[6]C)	105.1050	0.000	1	105.1050	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[3]C[6]O)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[3]C[6]O)(CCH)(H){1|O<2>,2|C<3>,3|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	H(C[6]C[6,6]C[6]C)	105.3177	0.305	3	105.3177	0.093	3	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CC[6]H)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CC[6]H)(H)	H(C[6]C[6,6]C[6]C)	107.0530	0.000	2	107.0530	0.000	2	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	109.0485	0.071	2	109.0485	0.005	2	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCH)(H){3|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	106.3160	0.000	1	106.3160	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CC[6a]2)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CC[6a]2)(H)	H(C[6]C[6,6]C[6]C)	109.1250	0.000	1	109.1250	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){2|C<4>,2|H<1>,2|O<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	107.5295	0.554	2	107.2993	0.312	3	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){4|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	106.8390	0.000	1	107.2993	0.312	3	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(CCH)(H){2|C<4>,3|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	H(C[6]C[6,6]C[6]C)	110.5580	0.000	1	110.5580	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCH)(H){1|O<1>,1|S<4>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	108.3440	0.000	1	108.3440	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[6]C[6,6]C[6]H)(CCH)(H)	H(C[6]C[6,6]C[6]C)	111.6970	0.000	1	111.6970	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	107.0550	0.000	1	107.0550	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6,6a]2C[6])(C[6]O[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6a]2C[6])(C[6]O[6]HH)(CCH)(H){1|O<1>,5|C<3>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	109.2300	0.000	1	109.2300	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	108.2580	0.000	1	108.2580	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CN[5]H)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6]3)(C[6]C[6]HH)(CCH)(H){1|N<2>,1|O<1>,2|C<4>,6|H<1>}	C(C[6]C[6,6]C[6]H)(CN[5]H)(H)	H(C[6]C[6,6]C[6]C)	106.7970	0.000	1	106.7970	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6]3)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6]3)(C[6]C[6]HO)(CCH)(H){1|O<2>,3|C<4>,7|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	107.1010	0.000	1	107.1010	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]C[6]3)(C[6]N[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6]3)(C[6]N[6]HH)(CCH)(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	107.1030	0.639	2	107.1030	0.409	2	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CHH)(H)	H(C[6]C[6,6]C[6]C)	108.9600	0.000	1	108.9600	0.000	1	106.7998	10.252	30	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[5,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	H(C[6]C[6,6]C[6]C)	111.3480	0.000	1	111.3480	0.000	1	107.8073	10.847	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)(CC[5a]O)(H)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)(CC[5a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	H(C[6]C[6,6]C[6]C)	107.2390	0.000	1	107.2390	0.000	1	107.8073	10.847	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	H(C[6]C[6,6]C[6]C)	104.8350	0.000	1	104.8350	0.000	1	107.8073	10.847	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	107.6550	0.000	1	107.6550	0.000	1	107.5403	0.226	4	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	107.1905	0.282	2	107.1905	0.080	2	107.5403	0.226	4	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H)	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6,6]C[6]C)	108.1250	0.000	1	108.1250	0.000	1	107.5403	0.226	4	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(CNO)(H)	C(C[6]C[6,6]C[6]H)(NCC)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(CNO)(H){1|C<4>,2|C<3>}	C(C[6]C[6,6]C[6]H)(NCC)(O)	H(C[6]C[6,6]C[6]C)	109.7060	0.000	1	109.7060	0.000	1	107.8462	3.518	4	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6,6]C[6]H)(NC[6a]H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(C[6]C[6,6]C[6]H)(NC[6a]H)(O)	H(C[6]C[6,6]C[6]C)	106.2315	0.062	2	106.2315	0.004	2	107.8462	3.518	4	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6,6]C[6]H)(NHH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C(C[6]C[6,6]C[6]H)(NHH)(O)	H(C[6]C[6,6]C[6]C)	109.2160	0.000	1	109.2160	0.000	1	107.8462	3.518	4	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(H)	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[6,6]C[6]C)	107.1580	0.000	1	107.1580	0.000	1	108.0427	0.648	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HH)(CN[5]O)(H)	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HH)(CN[5]O)(H){1|C<4>,4|C<3>}	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	H(C[6]C[6,6]C[6]C)	108.4850	0.351	2	108.4850	0.123	2	108.0427	0.648	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H)	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	H(C[6]C[6,6]C[6]C)	107.9385	0.728	2	107.9385	0.529	2	107.9385	0.529	2	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:Cl-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CClC)(H)	C(C[6]C[6]2H)(CCH)(Cl)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CClC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)(Cl)	H(C[6]C[6]2C)	107.2070	0.000	1	107.2070	0.000	1	107.2070	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:F-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCF)(H)	C(C[6]C[6]2H)(CC[6a]H)(F)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCF)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(F)	H(C[6]C[6]2C)	108.1565	0.245	4	108.1565	0.060	4	108.1565	0.060	4	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CC[5a]H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]CH)(CCH)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C(C[6]C[6]2H)(CC[5a]H)(H)	H(C[6]C[6]2C)	106.4170	0.000	2	106.4170	0.000	2	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]HO)(CCH)(H){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	108.3700	0.000	1	108.3700	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5,6]HH)2(CCH)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)2(CCH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	108.0340	0.000	1	108.0340	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5]C[6]H)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5]C[6]H)(C[6]C[6]CH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	107.5140	0.316	4	107.5140	0.100	4	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	106.2790	0.000	1	106.2790	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.2590	0.000	1	107.5290	0.111	3	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5]C[6]O)(C[6]C[6]CH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.6640	0.335	2	107.5290	0.111	3	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[5]C[6]O)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[5]C[6]O)(C[6]C[6]HH)(CCH)(H){1|O<1>,2|H<1>,4|C<4>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.4460	0.000	1	107.4460	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	108.0160	0.000	1	108.0160	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CC[6a]2)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC[6a]2)(H)	H(C[6]C[6]2C)	108.5970	0.000	1	108.5970	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	107.0445	1.582	2	107.0445	2.502	2	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]N[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]N[6]CH)(CCH)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	106.2540	0.000	1	106.2540	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CCH)(H){1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	108.1470	0.000	1	108.1470	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCH)(H){2|C<3>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	108.2415	0.067	2	108.2415	0.005	2	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]C[6]CC)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CC)(CCH)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.8493	1.287	3	107.8493	1.655	3	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]2H)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]2H)(C[6]C[6]CH)(CCH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	107.2850	0.000	1	107.2850	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	106.5130	0.000	1	106.5130	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CC[6a]N)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCH)(H){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(CC[6a]N)(H)	H(C[6]C[6]2C)	107.8720	0.000	1	107.8720	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.8900	0.000	1	107.8900	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]HO)(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.2090	0.000	1	107.2090	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	106.4640	0.000	1	107.8410	1.508	3	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	108.8230	0.000	1	107.8410	1.508	3	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	108.2360	0.000	1	107.8410	1.508	3	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	107.3735	0.124	2	107.3735	0.015	2	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCH)(H){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	108.6990	0.000	1	108.6990	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.2990	0.000	1	107.2990	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCH)(H){1|C<3>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	109.7930	0.000	1	109.7930	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCH)(H){2|C<3>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.8640	0.307	3	107.8640	0.094	3	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)2(CCH)(H)	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	107.2770	0.000	1	108.4630	2.813	2	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)2(CCH)(H)	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(CCH)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	109.6490	0.000	1	108.4630	2.813	2	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)2(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(CCH)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.0010	0.000	1	107.0010	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCH)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	107.9160	0.745	4	107.9160	0.554	4	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	108.6480	0.000	1	108.6480	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CCH)(H){1|Cl<1>,1|C<4>,1|H<1>,1|S<4>}	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	108.8460	0.000	1	108.8460	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCH)(H)	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCC)(H)	H(C[6]C[6]2C)	108.1718	0.398	5	108.1718	0.158	5	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.6943	0.573	6	107.6943	0.329	6	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCH)(H)	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(H)	H(C[6]C[6]2C)	107.8000	0.052	2	107.8000	0.003	2	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCH)(H)	C(C[6]C[6]2H)(CC[6a]N)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCH)(H){1|N<3>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]N)(H)	H(C[6]C[6]2C)	108.5790	0.000	1	108.5790	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCH)(H)	C(C[6]C[6]2H)(CNN)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CNN)(H)	H(C[6]C[6]2C)	108.4980	0.000	1	108.4980	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCH)(H)	C(C[6]C[6]2H)(COsC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(COsC)(H)	H(C[6]C[6]2C)	106.6470	0.000	1	106.6470	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCH)(H)	C(C[6]C[6]2H)(CSeC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CSeC)(H)	H(C[6]C[6]2C)	107.9300	0.000	1	107.9300	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]N[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HO)(C[6]N[6]CH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.2720	0.000	1	107.2720	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCH)(H){1|C<4>,1|S<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	108.5735	0.863	2	108.5735	0.745	2	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]O[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HO)(C[6]O[6]HH)(CCH)(H){1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	108.1220	0.000	1	108.1220	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HO)2(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HO)2(CCH)(H){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	108.0310	0.000	1	108.0310	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HO)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CHH)(H)	H(C[6]C[6]2C)	107.3150	0.683	2	107.3150	0.467	2	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.1340	0.000	1	107.0137	0.014	3	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	106.9535	0.074	2	107.0137	0.014	3	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HO)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HO)(CCH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CCH)(H)	H(C[6]C[6]2C)	107.0210	0.000	1	107.0210	0.000	1	107.7375	0.632	77	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H)	C(C[6]C[6]2H)(CCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H){1|C<4>,2|H<1>,5|C<3>}	C(C[6]C[6]2H)(CCH)(O)	H(C[6]C[6]2C)	108.8760	0.000	1	108.8760	0.000	1	107.8752	0.459	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(CCH)(O)	H(C[6]C[6]2C)	107.4650	0.000	1	107.4650	0.000	1	107.8752	0.459	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H)	C(C[6]C[6]2H)(COO)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H){2|H<1>,6|C<3>}	C(C[6]C[6]2H)(COO)(O)	H(C[6]C[6]2C)	107.4880	0.000	1	107.4880	0.000	1	107.8752	0.459	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCH)(O)	H(C[6]C[6]2C)	107.7768	0.702	4	107.7768	0.492	4	107.8752	0.459	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCO)(H)	C(C[6]C[6]2H)(CCC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCC)(O)	H(C[6]C[6]2C)	107.0890	0.000	1	107.0890	0.000	1	107.8752	0.459	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCO)(H)	C(C[6]C[6]2H)(CCP)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCO)(H){1|O<2>,4|H<1>}	C(C[6]C[6]2H)(CCP)(O)	H(C[6]C[6]2C)	108.2530	0.000	1	108.2530	0.000	1	107.8752	0.459	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCO)(H)	C(C[6]C[6]2H)(CC[6a]C[5])(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]C[5])(O)	H(C[6]C[6]2C)	108.8130	0.000	1	108.8130	0.000	1	107.8752	0.459	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)2(CCO)(H)	C(C[6]C[6]2H)(COO)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)2(CCO)(H){3|H<1>,5|C<3>}	C(C[6]C[6]2H)(COO)(O)	H(C[6]C[6]2C)	107.5360	0.000	1	107.5360	0.000	1	107.8752	0.459	11	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[4]-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[4]H)(H)	C(C[6]C[6]2H)(C[4]C[4]2)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[4]H)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(C[4]C[4]2)(H)	H(C[6]C[6]2C)	108.6680	0.000	1	108.6680	0.000	1	108.6680	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[5]H)(H)	C(C[6]C[6]2H)(C[5]C[5]2)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[5]H)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(C[5]C[5]2)(H)	H(C[6]C[6]2C)	108.3350	0.000	1	108.3350	0.000	1	108.3350	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:H-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(C[6]C[6]2)(H)	H(C[6]C[6]2C)	108.0880	0.000	1	108.0880	0.000	1	108.0880	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:H-1:	C[6]-4:	C[6](C[6]C[6]MoC)(C[6]C[6]CH)(CHN)(H)	C(C[6]C[6]2H)(NMoC)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]MoC)(C[6]C[6]CH)(CHN)(H){1|C<4>,1|H<1>,1|P<4>}	C(C[6]C[6]2H)(NMoC)(H)	H(C[6]C[6]2C)	106.8280	0.000	1	106.8280	0.000	1	106.8280	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	108.9020	0.180	2	108.9020	0.032	2	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	108.1770	0.000	1	108.1770	0.000	1	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	107.9493	0.865	8	108.2329	0.550	14	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	108.6112	0.288	6	108.2329	0.550	14	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	107.8383	2.076	3	107.8383	4.310	3	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NHN)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHN)(O)	H(C[6]C[6]2C)	108.3867	1.327	25	108.3867	1.761	25	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H)	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	108.3210	0.017	2	108.3210	0.000	2	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(CNO)(H)	C(C[6]C[6]2H)(NC[6]C)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(CNO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(NC[6]C)(O)	H(C[6]C[6]2C)	109.0120	0.000	1	109.0120	0.000	1	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	108.4010	0.244	5	108.3081	0.275	12	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	108.2417	0.673	7	108.3081	0.275	12	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	C(C[6]C[6]2H)(NC[6]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6]H)(O)	H(C[6]C[6]2C)	107.8372	0.458	22	107.8372	0.210	22	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CNO)(H)	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	108.2740	0.188	2	108.2740	0.035	2	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H)	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	108.6880	0.000	1	108.6880	0.000	1	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	108.9620	0.000	1	108.9620	0.000	1	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	107.6637	0.662	7	107.6758	0.340	9	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|O<2>,4|H<1>}	C(C[6]C[6]2H)(NCH)(O)	H(C[6]C[6]2C)	107.7180	0.294	2	107.6758	0.340	9	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NC[6]2)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6]2)(O)	H(C[6]C[6]2C)	108.9770	0.000	1	108.9770	0.000	1	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NC[6a]C)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]C)(O)	H(C[6]C[6]2C)	109.0000	0.209	3	109.0000	0.044	3	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<2>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	107.6840	0.000	1	108.0788	0.495	6	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	108.0020	0.000	1	108.0788	0.495	6	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	107.5655	0.261	2	108.0788	0.495	6	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	109.3730	0.000	1	108.0788	0.495	6	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	108.2830	0.000	1	108.0788	0.495	6	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	107.4330	0.000	1	108.3393	0.602	27	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	106.9965	2.242	2	108.3393	0.602	27	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<3>,4|H<1>}	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	107.6965	1.122	2	108.3393	0.602	27	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	C(C[6]C[6]2H)(NHH)(O)	H(C[6]C[6]2C)	108.5610	0.380	22	108.3393	0.602	27	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NHN)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHN)(O)	H(C[6]C[6]2C)	107.8180	0.000	1	107.8180	0.000	1	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNO)(H)	C(C[6]C[6]2H)(NHO)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHO)(O)	H(C[6]C[6]2C)	108.2740	0.000	1	108.2740	0.000	1	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HN)(C[6]O[6]CH)(CNO)(H)	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HN)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	C(C[6]C[6]2H)(NCC)(O)	H(C[6]C[6]2C)	107.5330	0.000	1	107.5330	0.000	1	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	105.0190	0.000	1	105.0190	0.000	1	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CNO)(H)	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(NC[6a]H)(O)	H(C[6]C[6]2C)	109.0010	0.000	1	109.0010	0.000	1	108.1951	0.811	137	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:S-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CNS)(H)	C(C[6]C[6]2H)(NHH)(S)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CNS)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(NHH)(S)	H(C[6]C[6]2C)	107.7525	0.156	2	107.7525	0.024	2	107.3342	0.271	4	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:S-1:	C[6]-4:	C[6](C[6]N[5,6]C[6a]O)(C[6]C[6a]C[6]H)(CNS)(H)	C(C[6]C[6]2H)(NC[6a]H)(S)	H(C[6]C[6]2C)	C[6](C[6]N[5,6]C[6a]O)(C[6]C[6a]C[6]H)(CNS)(H){1|C<4>,6|C<3>}	C(C[6]C[6]2H)(NC[6a]H)(S)	H(C[6]C[6]2C)	106.9160	0.298	2	106.9160	0.089	2	107.3342	0.271	4	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CN[5]O)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	108.6530	0.000	1	108.6530	0.000	1	110.0618	2.101	6	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	111.7510	0.000	1	111.7510	0.000	1	110.0618	2.101	6	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN[5]O)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN[5]O)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	109.8340	0.000	1	109.8340	0.000	1	110.0618	2.101	6	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HN)(C[6]S[6]HH)(CN[5]O)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HN)(C[6]S[6]HH)(CN[5]O)(H){2|C<3>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	111.5280	0.000	1	111.5280	0.000	1	110.0618	2.101	6	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CN[5]O)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CN[5]O)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	108.2270	0.000	1	108.2270	0.000	1	110.0618	2.101	6	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[5]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H)	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H){4|C<3>}	C(C[6]C[6]2H)(N[5]C[5]2)(O)	H(C[6]C[6]2C)	110.3780	0.000	1	110.3780	0.000	1	110.0618	2.101	6	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CN[6]O)(H)	C(C[6]C[6]2H)(N[6]C[6]2)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CN[6]O)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(N[6]C[6]2)(O)	H(C[6]C[6]2C)	108.3180	0.000	1	108.3180	0.000	1	109.1895	1.519	2	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[6]O)(H)	C(C[6]C[6]2H)(N[6]C[6]2)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[6]O)(H){1|N<4>,2|C<3>,4|H<1>}	C(C[6]C[6]2H)(N[6]C[6]2)(O)	H(C[6]C[6]2C)	110.0610	0.000	1	110.0610	0.000	1	109.1895	1.519	2	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N[6]-3:S-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CN[6]S)(H)	C(C[6]C[6]2H)(N[6]C[6]2)(S)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CN[6]S)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(N[6]C[6]2)(S)	H(C[6]C[6]2C)	107.5510	0.000	1	107.5510	0.000	1	107.5510	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CCH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(CC[6a]H)(H)	H(C[6]C[6]N[6]C)	107.9900	1.030	2	107.9900	1.060	2	107.7880	0.652	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CCH)(H)	C(C[6]C[6]N[6]H)(CC[6]H)(H)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(CCH)(H){2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(CC[6]H)(H)	H(C[6]C[6]N[6]C)	107.3840	0.000	1	107.3840	0.000	1	107.7880	0.652	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(N[6]C[6]CH)(CNO)(H)	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6,6]HH)(N[6]C[6]CH)(CNO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(NCH)(O)	H(C[6]C[6]N[6]C)	109.4600	0.107	2	109.4600	0.012	2	109.2882	0.373	5	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	109.2175	1.170	2	109.1737	0.691	3	109.2882	0.373	5	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:N-3:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	H(C[6]C[6]N[6]C)	109.0860	0.000	1	109.1737	0.691	3	109.2882	0.373	5	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(CC[6a]O)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(CC[6a]O)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	107.5490	0.000	1	107.5490	0.000	1	109.8123	8.110	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(CC[6a]O)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(CC[6a]O)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	113.0100	0.000	1	113.0100	0.000	1	109.8123	8.110	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	C[6]-4:S[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:O-1:	C[6]-4:	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(CC[6a]O)(H)	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(CC[6a]O)(H){3|C<3>,3|C<4>}	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	H(C[6]C[6]S[6]C)	108.8780	0.000	1	108.8780	0.000	1	109.8123	8.110	3	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	N[6]-4:C[6]-4:C-3:H-1:	C[6]-4:O-3:O-1:	C[6]-4:	C[6](N[6]C[6]MnC)(C[6]C[6]HH)(COO)(H)	C(C[6]C[6]N[6]H)(OMn2)(O)	H(C[6]C[6]N[6]C)	C[6](N[6]C[6]MnC)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(OMn2)(O)	H(C[6]C[6]N[6]C)	106.3840	1.099	2	106.3840	1.207	2	106.3840	1.207	2	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:1:	4:	P[5,5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:H-1:	C[6]-4:	C[6](P[5,5,6]C[5,5,6,6]C[5,5,6]W)(C[6]C[6,6]CH)(CCH)(H)	C(C[6]P[5,5,6]C[6]H)(CCH)(H)	H(C[6]P[5,5,6]C[6]C)	C[6](P[5,5,6]C[5,5,6,6]C[5,5,6]W)(C[6]C[6,6]CH)(CCH)(H){1|C<4>,1|P<4>,3|C<3>,3|H<1>}	C(C[6]P[5,5,6]C[6]H)(CCH)(H)	H(C[6]P[5,5,6]C[6]C)	105.5810	0.000	1	105.5810	0.000	1	105.5810	0.000	1	107.8686	1.877	374	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:2:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-3:O-2:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CC[5]O)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	H(C[6]C[5,6]C[6]C)	108.0110	0.000	1	108.0110	0.000	1	108.1105	0.020	2	108.2707	0.529	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:2:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-3:O-2:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	H(C[6]C[5,6]C[6]C)	108.2100	0.000	1	108.2100	0.000	1	108.1105	0.020	2	108.2707	0.529	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:2:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-3:O-2:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	H(C[6]C[6,6]C[6]C)	109.0270	0.000	1	107.6727	1.601	3	107.6727	1.601	3	108.2707	0.529	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:2:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-3:O-2:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	H(C[6]C[6,6]C[6]C)	106.9955	0.671	2	107.6727	1.601	3	107.6727	1.601	3	108.2707	0.529	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:O-2:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6]O)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6]O)(H){3|C<3>,3|H<1>}	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	H(C[6]C[6]2C)	108.7750	0.133	2	108.7750	0.018	2	108.7750	0.018	2	108.2707	0.529	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:2:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:N-3:O-2:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H)	C(C[6]C[6]N[6]H)(NC[5]H)(OMg)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(NC[5]H)(OMg)	H(C[6]C[6]N[6]C)	108.4545	0.271	2	108.4545	0.073	2	108.5473	0.036	4	108.2707	0.529	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:2:	4:	C[6]-4:N[6]-4:C-3:H-1:	C[6]-4:N-3:O-2:	C[6]-4:	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H)	C(C[6]C[6]N[6]H)(NC[6a]H)(ONi)	H(C[6]C[6]N[6]C)	C[6](C[6]C[6]HH)(N[6]C[6]CO)(CNO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]N[6]H)(NC[6a]H)(ONi)	H(C[6]C[6]N[6]C)	108.6400	0.037	2	108.6400	0.001	2	108.5473	0.036	4	108.2707	0.529	11	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6a]-3:C-3:	C[6]-4:	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CC[6a]C)(H)	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(CHH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(CC[6a]C)(H){1|C<4>,2|N<3>,2|O<1>,4|H<1>}	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(CHH)	H(C[6]C[5,6]C[6]C)	107.6230	0.000	1	107.6230	0.000	1	107.6230	0.000	1	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HO)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	107.3910	0.000	1	107.3910	0.000	1	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCC)(H)	C(C[6]C[6]2H)(CHO)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCC)(H){1|C<3>,1|N<3>,3|H<1>}	C(C[6]C[6]2H)(CHO)(COO)	H(C[6]C[6]2C)	105.9000	0.000	1	105.9000	0.000	1	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	107.6020	0.298	4	107.4820	0.095	12	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	107.7100	0.314	3	107.4820	0.095	12	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	107.4720	0.000	1	107.4820	0.095	12	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	107.2560	0.000	1	107.4820	0.095	12	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	107.1165	0.125	2	107.4820	0.095	12	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	107.2850	0.000	1	107.4820	0.095	12	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	106.2360	0.000	1	106.2360	0.000	1	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HO)(C[6]C[6]HO)(CCC)(H)	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HO)(C[6]C[6]HO)(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CHH)(COO)	H(C[6]C[6]2C)	107.5640	0.000	1	107.5640	0.000	1	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CC[5a]H)(CCO)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C(C[6]C[6]2H)(CC[5a]H)(CCO)	H(C[6]C[6]2C)	106.5630	0.000	1	106.5630	0.000	1	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C(C[6]C[6]2H)(CC[6a]O)(CCH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]O)(CCH)	H(C[6]C[6]2C)	107.4470	0.000	1	107.0735	0.279	2	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C(C[6]C[6]2H)(CC[6a]O)(CCH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CC[6a]O)(CCH)	H(C[6]C[6]2C)	106.7000	0.000	1	107.0735	0.279	2	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CCH)2	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCH)2	H(C[6]C[6]2C)	106.4000	0.000	1	106.4000	0.000	1	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CC[6a]C)(CC[6a]I)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]C)(CC[6a]I)	H(C[6]C[6]2C)	106.8120	0.000	1	106.8120	0.000	1	107.1808	0.315	21	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)2(CCN)(H)	C(C[6]C[6]2H)(NC[6]C)(CHN)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)2(CCN)(H){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(NC[6]C)(CHN)	H(C[6]C[6]2C)	106.1985	0.037	2	106.1985	0.001	2	106.3435	0.029	4	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:N-3:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)2(CCN)(H)	C(C[6]C[6]2H)(NC[6]H)(CCH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)2(CCN)(H){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(NC[6]H)(CCH)	H(C[6]C[6]2C)	106.4885	0.042	2	106.4885	0.002	2	106.3435	0.029	4	107.0690	0.362	26	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:4:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-4:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	H(C[6]C[6,6]C[6]C)	107.1670	0.000	1	107.1670	0.000	1	107.1670	0.000	1	106.1490	0.697	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:4:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-4:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CC[6a]C)(CH3)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]C)(CH3)	H(C[6]C[6]2C)	106.7340	0.000	1	106.7340	0.000	1	106.8715	0.038	2	106.1490	0.697	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:4:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:C-4:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CC[6a]H)(CH3)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|N<3>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]H)(CH3)	H(C[6]C[6]2C)	107.0090	0.000	1	107.0090	0.000	1	106.8715	0.038	2	106.1490	0.697	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:4:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-3:Si-4:	C[6]-4:	C[6](C[6]C[6]HH)2(CSiC)(H)	C(C[6]C[6]2H)(CC[6a]B)(SiC3)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CSiC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]B)(SiC3)	H(C[6]C[6]2C)	105.6100	0.134	2	105.6100	0.018	2	105.6100	0.018	2	106.1490	0.697	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:4:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:	C[6](C[6]C[5,5,6,6]CC)(C[6]C[5,6,6]HH)(CC[6]C)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	H(C[6]C[6]2C)	C[6](C[6]C[5,5,6,6]CC)(C[6]C[5,6,6]HH)(CC[6]C)(H){2|C<4>,3|C<3>}	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	H(C[6]C[6]2C)	106.5060	0.000	1	106.5060	0.000	1	105.6873	0.760	3	106.1490	0.697	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:3:4:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-4:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[6]C)(H)	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[6]C)(H){1|C<4>,4|C<3>}	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	H(C[6]C[6]2C)	105.2780	0.717	2	105.2780	0.514	2	105.6873	0.760	3	106.1490	0.697	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[6]-4:C[5]-4:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(CC[5]O)(H)	C(C[6]C[5,6]2H)(C[5]C[5]2H)(O)	H(C[6]C[5,6]2C)	C[6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(CC[5]O)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C(C[6]C[5,6]2H)(C[5]C[5]2H)(O)	H(C[6]C[5,6]2C)	108.3730	0.220	3	108.3730	0.048	3	108.3730	0.048	3	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(CCO)(H)	C(C[6]C[5,6]C[6,6]H)(CH3)(O)	H(C[6]C[5,6]C[6,6]C)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(CCO)(H){3|C<4>}	C(C[6]C[5,6]C[6,6]H)(CH3)(O)	H(C[6]C[5,6]C[6,6]C)	102.2880	0.000	1	102.2880	0.000	1	102.2880	0.000	1	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H)	C(C[5]C[5,5]C[5]H)(C[6]C[5,6]C[6]H)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]H)(C[6]C[5,6]C[6]H)(O)	H(C[6]C[5,6]C[6]C)	107.2990	0.000	1	107.2990	0.000	1	107.2990	0.000	1	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[5,6]C[6]H)(CH3)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CH3)(O)	H(C[6]C[5,6]C[6]C)	107.3145	1.586	2	107.3145	2.516	2	107.4627	1.478	10	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H)	C(C[6]C[5,6]C[6]H)(CH3)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CH3)(O)	H(C[6]C[5,6]C[6]C)	107.9480	0.000	1	107.6145	0.222	2	107.4627	1.478	10	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H)	C(C[6]C[5,6]C[6]H)(CH3)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H){3|C<4>,5|H<1>}	C(C[6]C[5,6]C[6]H)(CH3)(O)	H(C[6]C[5,6]C[6]C)	107.2810	0.000	1	107.6145	0.222	2	107.4627	1.478	10	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]N[5]H)(C[6]O[6]HH)(CCO)(H)	C(C[6]C[5,6]C[6]H)(CCHH)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]N[5]H)(C[6]O[6]HH)(CCO)(H){1|H<1>,1|O<2>,3|C<4>}	C(C[6]C[5,6]C[6]H)(CCHH)(O)	H(C[6]C[5,6]C[6]C)	108.1227	0.285	4	108.1227	0.081	4	107.4627	1.478	10	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]CO)(CCO)(H)	C(C[6]C[5,6]C[6]H)(CCHH)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]CO)(CCO)(H){1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(CCHH)(O)	H(C[6]C[5,6]C[6]C)	104.5610	0.000	1	104.5610	0.000	1	107.4627	1.478	10	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6]CH)(CCO)(H)	C(C[6]C[5,6]C[6]H)(CCHH)(O)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6]CH)(CCO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CCHH)(O)	H(C[6]C[5,6]C[6]C)	107.7170	0.000	1	107.7170	0.000	1	107.4627	1.478	10	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C(C[5]C[5,5]C[5]Br)(C[6]C[6,6]C[6]H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]Br)(C[6]C[6,6]C[6]H)(O)	H(C[6]C[6,6]C[6]C)	110.4063	1.854	3	110.4063	3.439	3	109.2112	3.176	6	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C(C[5]C[5,5]C[5]O)(C[6]C[6,6]C[6]H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5,5]C[5]O)(C[6]C[6,6]C[6]H)(O)	H(C[6]C[6,6]C[6]C)	108.0160	0.464	3	108.0160	0.215	3	109.2112	3.176	6	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCO)(H){2|C<3>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(C[6]C[6,6]C[6]C)	106.2770	0.025	2	106.2770	0.001	2	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	108.1070	0.000	1	108.1070	0.000	1	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCO)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(C[6]C[6,6]C[6]C)	107.5790	0.239	5	107.5790	0.057	5	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CCHH)(O)	H(C[6]C[6,6]C[6]C)	106.1610	0.000	1	106.1610	0.000	1	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCO)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	108.9340	0.000	1	108.9340	0.000	1	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCO)(H){1|C<3>,3|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	107.8580	0.000	1	107.8580	0.000	1	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	108.3780	0.427	3	108.3780	0.182	3	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	108.0050	0.000	1	108.0050	0.000	1	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	107.4220	0.000	1	107.4220	0.000	1	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	107.7810	0.000	1	108.3490	0.323	3	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H){2|C<3>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CH3)(O)	H(C[6]C[6,6]C[6]C)	108.6330	0.403	2	108.3490	0.323	3	107.7430	0.679	19	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CC[6]O)(H){3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	H(C[6]C[6,6]C[6]C)	107.0500	0.000	1	107.0500	0.000	1	107.0500	0.000	1	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[3]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[3]O)(H)	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[3]O)(H){1|C<4>,4|H<1>}	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	90.5894	0.000	1	90.5894	0.000	1	90.5894	0.000	1	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CC[5]O)(H)	C(C[5]C[5]2C)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CC[5]O)(H){1|C<4>,4|H<1>}	C(C[5]C[5]2C)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	107.9880	0.000	1	107.9880	0.000	1	107.9880	0.000	1	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:H-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCH)(H)	C(C[6]C[6]2H)(CCHN)(H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCH)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCHN)(H)	H(C[6]C[6]2C)	108.2780	0.000	2	108.2780	0.000	2	108.2780	0.000	2	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(CCO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	106.4120	1.841	2	106.4120	3.390	2	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]CO)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	106.8880	0.000	1	106.8880	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	108.5200	0.000	1	108.2103	0.076	3	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	108.0555	0.091	2	108.2103	0.076	3	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	106.6537	0.141	3	106.6537	0.020	3	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	106.9810	0.000	1	106.9810	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	107.9210	0.544	5	108.1267	0.491	6	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	109.1550	0.000	1	108.1267	0.491	6	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	108.1510	0.000	1	108.1510	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CO)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.7208	1.204	4	107.7208	1.449	4	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCO)(H){2|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	108.2260	0.000	1	108.2260	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]2H)(C[6]C[6]CO)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]2H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	108.0150	0.000	1	108.0150	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CC[6a]HH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CC[6a]HH)(O)	H(C[6]C[6]2C)	106.7710	0.000	1	106.7710	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	106.2535	0.938	2	106.2535	0.880	2	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CC[6]HO)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HO)(O)	H(C[6]C[6]2C)	107.5190	0.000	1	107.5190	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(H){1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	108.3565	0.030	2	108.3565	0.001	2	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(CCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	108.7090	0.000	1	106.9880	5.924	2	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]CH)2(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)2(CCO)(H){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	105.2670	0.000	1	106.9880	5.924	2	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.6610	0.000	1	107.6610	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]ClH)(C[6]C[6]CO)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]ClH)(C[6]C[6]CO)(CCO)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.3190	0.252	2	107.3190	0.063	2	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCO)(H)	C(C[6]C[6]2H)(CC3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCO)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC3)(O)	H(C[6]C[6]2C)	106.9460	0.000	1	106.9460	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]OO)(CCO)(H)	C(C[6]C[6]2H)(CCHO)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]OO)(CCO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCHO)(O)	H(C[6]C[6]2C)	107.6690	0.000	1	107.6690	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCO)(H){2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.2980	0.387	2	107.2980	0.150	2	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CF3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCO)(H){1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CF3)(O)	H(C[6]C[6]2C)	108.0970	0.000	1	108.0970	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]O[6]CO)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(CCO)(H){1|C<4>,2|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.1030	0.000	1	107.1030	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCO)(H)	C(C[6]C[6]2H)(CCCH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CCCH)(O)	H(C[6]C[6]2C)	106.6600	0.000	1	106.6600	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCO)(H)	C(C[6]C[6]2H)(CC[6]HH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(O)	H(C[6]C[6]2C)	108.0740	0.335	2	108.0740	0.112	2	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6]HH)2(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.7880	0.000	1	107.7880	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(CCO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	108.3890	0.000	1	108.3890	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.9360	0.000	1	107.9360	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,2|C<2>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	109.2310	0.000	1	109.2310	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HO)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HO)(CCO)(H){5|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.7580	0.000	1	107.7580	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CCO)(H){1|O<1>,4|C<3>}	C(C[6]C[6]2H)(CCHH)(O)	H(C[6]C[6]2C)	108.0160	0.000	1	108.0160	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(CCO)(H){1|H<1>,4|C<3>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	107.3670	0.000	1	107.3670	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:O-1:	C[6]-4:	C[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)(CCO)(H){3|C<3>,4|H<1>}	C(C[6]C[6]2H)(CH3)(O)	H(C[6]C[6]2C)	105.1600	0.000	1	105.1600	0.000	1	107.5288	0.916	51	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CC[6]O)(H)	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CC[6]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	H(C[6]C[6]2C)	106.4680	0.000	1	106.4680	0.000	1	106.8687	0.137	3	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:1:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:O-1:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H)	C(C[6]C[6]2H)2(O)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)2(O)	H(C[6]C[6]2C)	107.0690	0.182	2	107.0690	0.033	2	106.8687	0.137	3	107.4593	4.331	99	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:2:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:N-2:	C[6]-4:	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HH)(CCN)(H)	C(C[6]C[5,6]C[6]H)(CH3)(NN)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HH)(CCN)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CH3)(NN)	H(C[6]C[5,6]C[6]C)	108.2050	0.000	1	108.2050	0.000	1	108.2050	0.000	1	107.1830	0.589	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-2:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CCCO)(CC)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCCO)(CC)	H(C[6]C[6]2C)	107.9340	0.000	1	107.9340	0.000	1	107.6975	0.112	2	107.1830	0.589	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-2:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CC)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CC)	H(C[6]C[6]2C)	107.4610	0.000	1	107.4610	0.000	1	107.6975	0.112	2	107.1830	0.589	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:N-2:	C[6]-4:	C[6](C[6]C[6]HH)2(CCN)(H)	C(C[6]C[6]2H)(CCCH)(NN)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CCCH)(NN)	H(C[6]C[6]2C)	106.3100	0.000	2	106.3100	0.000	2	106.7728	0.398	5	107.1830	0.589	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:N-2:	C[6]-4:	C[6](C[6]C[6]HH)2(CCN)(H)	C(C[6]C[6]2H)(CC[6a]2C)(NC[6a])	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[6a]2C)(NC[6a])	H(C[6]C[6]2C)	106.3480	0.000	1	106.3480	0.000	1	106.7728	0.398	5	107.1830	0.589	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:N-2:	C[6]-4:	C[6](C[6]C[6]HH)2(CCN)(H)	C(C[6]C[6]2H)(CH3)(NN)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCN)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(NN)	H(C[6]C[6]2C)	107.6380	0.000	1	107.4480	0.072	2	106.7728	0.398	5	107.1830	0.589	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:2:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:N-2:	C[6]-4:	C[6](C[6]C[6]HH)2(CCN)(H)	C(C[6]C[6]2H)(CH3)(NN)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCN)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(NN)	H(C[6]C[6]2C)	107.2580	0.000	1	107.4480	0.072	2	106.7728	0.398	5	107.1830	0.589	8	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[3,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[3,6]C[3,6,6]C[3]C)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[3,6]C[6]H)(CH3)(CHH)	H(C[6]C[3,6]C[6]C)	C[6](C[3,6]C[3,6,6]C[3]C)(C[6]C[6]HH)(CCC)(H){2|C<4>,4|H<1>}	C(C[6]C[3,6]C[6]H)(CH3)(CHH)	H(C[6]C[3,6]C[6]C)	105.5600	0.000	1	105.5600	0.000	1	105.5600	0.000	1	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[6]-4:C-3:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H)	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CHH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H){1|O<2>,2|C<4>,5|H<1>}	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CHH)	H(C[6]C[5,6]C[6]C)	105.2460	0.000	1	105.2460	0.000	1	105.2460	0.000	1	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CCH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6,6]C[5]C)(C[6]C[6]HH)(CCC)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CH3)(CCH)	H(C[6]C[5,6]C[6]C)	106.2260	0.000	1	106.2260	0.000	1	107.4213	0.800	4	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[5,6]C[5,6,6a]O[5]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6,6a]O[5]H)(C[6]C[6]HH)(CCC)(H){2|H<1>,3|C<3>}	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	H(C[6]C[5,6]C[6]C)	108.3210	0.000	1	108.3210	0.000	1	107.4213	0.800	4	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	H(C[6]C[5,6]C[6]C)	107.3270	0.000	1	107.5690	0.117	2	107.4213	0.800	4	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[5,6]C[6]H)(CH3)(CHH)	H(C[6]C[5,6]C[6]C)	107.8110	0.000	1	107.5690	0.117	2	107.4213	0.800	4	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:N-3:	C[6]-4:	C[6](C[5,6]C[5]O[5]O[6])(C[6]C[6]HH)(CCN)(H)	C(C[6]C[5,6]C[6]H)(CH3)(NHO)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5]O[5]O[6])(C[6]C[6]HH)(CCN)(H){2|H<1>,5|C<4>}	C(C[6]C[5,6]C[6]H)(CH3)(NHO)	H(C[6]C[5,6]C[6]C)	107.0230	0.000	1	107.0230	0.000	1	107.0230	0.000	1	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-4:C-3:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CHH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H){1|O<2>,2|C<4>,5|H<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CHH)	H(C[6]C[5,6]C[6]C)	106.3200	0.000	1	106.1139	0.181	7	106.1139	0.181	7	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[5]-4:C-3:	C[6]-4:	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CHH)	H(C[6]C[5,6]C[6]C)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(CC[5]C)(H){2|C<4>,6|H<1>}	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CHH)	H(C[6]C[5,6]C[6]C)	106.0795	0.456	6	106.1139	0.181	7	106.1139	0.181	7	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	107.1050	0.000	1	107.1050	0.000	1	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CCC)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	105.4750	0.000	1	105.4750	0.000	1	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	106.4290	0.000	1	107.3228	0.253	5	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,5|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	107.6300	0.000	1	107.3228	0.253	5	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	107.5500	0.000	1	107.3228	0.253	5	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	107.4580	0.000	1	107.3228	0.253	5	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){4|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	107.5470	0.000	1	107.3228	0.253	5	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CHHO)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CHHO)(CHH)	H(C[6]C[6,6]C[6]C)	107.6405	0.493	2	107.6405	0.243	2	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCC)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	107.2900	0.000	1	107.2900	0.000	1	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	106.2420	0.348	2	106.2477	0.061	3	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	106.2590	0.000	1	106.2477	0.061	3	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6,6]C[6,6a]C[6,6]O)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	C[6](C[6,6]C[6,6a]C[6,6]O)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CH3)(CHH)	H(C[6]C[6,6]C[6]C)	106.7610	0.000	1	106.7610	0.000	1	106.9478	0.527	14	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[3,6,6]HO)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[3,6,6]HO)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.9040	0.000	1	106.9040	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H)	C(C[6]C[6]2H)(CCHH)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CCHH)(CHH)	H(C[6]C[6]2C)	106.4480	0.000	1	106.4480	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[3,6]HH)(C[6]C[6]CH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.9305	0.145	2	106.9305	0.021	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[3x6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[3x6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.1807	0.450	9	107.1807	0.203	9	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[4x6]HH)(C[6]C[6]CC)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[4x6]HH)(C[6]C[6]CC)(CCC)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	105.8525	0.381	2	105.8525	0.145	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5,5,6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CN[5]HH)(CCH)	H(C[6]C[6]2C)	C[6](C[6]C[5,5,6]CH)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CN[5]HH)(CCH)	H(C[6]C[6]2C)	108.3070	0.000	1	108.3070	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[5,5,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.1175	0.209	2	107.1175	0.044	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.7285	0.276	2	107.4606	0.117	8	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[5,6,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<1>,1|O<2>,2|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.3713	0.332	6	107.4606	0.117	8	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.0750	0.000	1	106.0750	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|S<2>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.5443	0.177	3	106.9044	0.265	5	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4445	0.159	2	106.9044	0.265	5	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.5770	0.000	1	107.5770	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4760	0.000	1	107.4760	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[5a]C[6]H)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[5a]C[6]H)2(CCC)(H){2|N<3>,3|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.7110	0.000	1	107.7110	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	105.6925	0.340	2	105.9605	0.109	6	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.2925	0.166	2	105.9605	0.109	6	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	105.8965	0.168	2	105.9605	0.109	6	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.2180	0.406	2	107.1170	0.750	12	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.8720	0.000	1	107.1170	0.750	12	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4290	0.000	1	107.1170	0.750	12	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|N<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.0540	0.000	1	107.1170	0.750	12	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	105.7740	0.000	1	107.1170	0.750	12	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.9615	1.628	2	107.1170	0.750	12	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.3170	0.000	1	107.1170	0.750	12	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.9230	0.368	2	107.1170	0.750	12	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCC)(H){2|H<1>,3|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.7530	0.000	1	107.1170	0.750	12	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.1240	0.000	1	106.6070	0.467	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6]HO)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.0900	0.000	1	106.6070	0.467	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6a]CH)(C[6]N[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]CH)(C[6]N[6]HH)(CCC)(H){1|S<4>,2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.5945	0.322	2	106.5945	0.104	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6,6a]HO)(C[6]O[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6,6a]HO)(C[6]O[6]HH)(CCC)(H){2|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.2920	0.000	1	106.2920	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.7215	0.028	2	107.3037	0.386	4	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.3650	0.000	1	107.3037	0.386	4	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CCC)(H){1|H<1>,2|O<2>,3|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.4070	0.000	1	107.3037	0.386	4	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CCC)(H){2|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	105.9430	0.000	1	105.9430	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CCH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CCH)	H(C[6]C[6]2C)	107.3650	0.000	1	107.3650	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4370	0.000	1	107.4386	0.138	10	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4400	0.000	1	107.4386	0.138	10	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	108.0010	0.267	2	107.4386	0.138	10	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.8610	0.000	1	107.4386	0.138	10	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCC)(H){2|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.3292	0.191	5	107.4386	0.138	10	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4470	0.000	1	107.4470	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.5880	0.000	1	107.5880	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCC)(H)	C(C[6]C[6]2H)(CCHH)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]O[6]HO)(CCC)(H){1|C<3>,1|C<4>}	C(C[6]C[6]2H)(CCHH)(CHH)	H(C[6]C[6]2C)	106.0500	0.000	1	106.0500	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4060	0.290	2	107.5050	0.055	4	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.6040	0.205	2	107.5050	0.055	4	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H)	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCC)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]HO)(CCH)	H(C[6]C[6]2C)	106.0570	0.000	1	106.0570	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CC[5]HO)(CCH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[5]HO)(CCH)	H(C[6]C[6]2C)	107.1450	0.000	1	107.1450	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CC[6]HH)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|Br<1>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CC[6]HH)(CHH)	H(C[6]C[6]2C)	107.3735	0.603	2	107.3735	0.364	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CCC)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CH3)(CCC)	H(C[6]C[6]2C)	107.2590	0.130	2	107.2590	0.017	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|B<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.8680	0.000	1	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|Br<1>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4235	0.121	2	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<2>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4700	0.000	1	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.9030	0.000	1	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	108.2730	0.000	2	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.2730	0.000	1	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|H<1>,1|N<2>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.2005	0.457	2	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.7435	0.291	2	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.9390	0.390	2	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.7720	0.000	1	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4670	0.231	4	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|P<4>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	106.9280	0.665	6	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	105.7197	0.961	6	106.9419	0.761	31	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CHHO)(CCH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CHHO)(CCH)	H(C[6]C[6]2C)	107.0375	0.152	2	107.0375	0.023	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HH)2(CCC)(H)	C(C[6]C[6]2H)(CSiHH)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HH)2(CCC)(H){1|C<4>,1|O<1>,2|H<1>}	C(C[6]C[6]2H)(CSiHH)(CHH)	H(C[6]C[6]2C)	107.4600	0.000	1	107.4600	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	H(C[6]C[6]2C)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C(C[6]C[6]2H)(CC[6a]HH)(CC[6a]H)	H(C[6]C[6]2C)	106.2890	0.000	1	106.2890	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]HO)(C[6]N[6]HH)(CCC)(H){1|C<4>,1|S<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.4216	0.354	7	107.4216	0.125	7	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]HH)(CCC)(H){1|H<1>,1|O<2>,4|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	105.6460	0.000	1	105.6460	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCC)(H){3|C<3>,3|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.8565	0.223	2	107.8565	0.050	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	108.1650	0.064	2	108.1650	0.004	2	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-3:	C[6]-4:	C[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6a]S[6]H)(C[6]C[6]HH)(CCC)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6]C[6]2H)(CH3)(CHH)	H(C[6]C[6]2C)	107.7820	0.000	1	107.7820	0.000	1	107.0661	0.534	135	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:3:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:Si-4:C-3:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CSiC)(H)	C(C[6]C[6]2H)(SiC3)(CHH)	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CSiC)(H){1|C<4>,4|H<1>}	C(C[6]C[6]2H)(SiC3)(CHH)	H(C[6]C[6]2C)	107.1740	0.000	1	107.1740	0.000	1	107.1740	0.000	1	107.0041	0.576	164	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:4:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CH3)2	H(C[6]C[6]2C)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(CCC)(H){1|H<1>,1|O<1>,3|C<3>}	C(C[6]C[6]2H)(CH3)2	H(C[6]C[6]2C)	106.9870	0.000	2	106.9870	0.000	2	107.1110	0.046	3	107.1110	0.046	3	107.7082	2.266	2338	107.6830	2.327	2565
466	930	951	0:SP3_SP-NON_SP2	C[6]	C	H	4:4:3:1:	4:4:4:	4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C-4:C-4:	C[6]-4:	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H)	C(C[6]C[6]2H)(CH3)2	H(C[6]C[6]2C)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CCC)(H){1|O<2>,2|C<4>,2|H<1>}	C(C[6]C[6]2H)(CH3)2	H(C[6]C[6]2C)	107.3590	0.000	1	107.3590	0.000	1	107.1110	0.046	3	107.1110	0.046	3	107.7082	2.266	2338	107.6830	2.327	2565