474	490	979	0:SP3_SP2_SP3	C[5]	C	Si	3:3:3:4:	4:1:1:1:	4:3:3:	C[5]-3:C[5]-3:Si-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:Si-3:N-3:	C[5](C[5]C[5]C)2(SiSiN)(CH3)	C(C[5]C[5]2Si)(H)3	Si(C[5]C[5]2C)(SiC[5]N)(NSi2)	C[5](C[5]C[5]C)2(SiSiN)(CH3){2|C<4>}	C(C[5]C[5]2Si)(H)3	Si(C[5]C[5]2C)(SiC[5]N)(NSi2)	112.1840	0.669	2	112.1840	0.447	2	112.1840	0.447	2	112.1840	0.447	2	110.6123	7.634	3	110.6123	7.634	3
474	490	979	0:SP3_SP2_SP3	C[5]	C	Si	3:3:3:4:	4:1:1:1:	4:3:4:	C[5]-3:C[5]-3:Si-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-3:Si-4:	C[5](C[5]C[5]C)2(SiC[5]Si)(CH3)	C(C[5]C[5]2Si)(H)3	Si(C[5]C[5]2C)(C[5]N[5]2)(SiSi3)	C[5](C[5]C[5]C)2(SiC[5]Si)(CH3){2|C<4>}	C(C[5]C[5]2Si)(H)3	Si(C[5]C[5]2C)(C[5]N[5]2)(SiSi3)	107.4690	0.000	1	107.4690	0.000	1	107.4690	0.000	1	107.4690	0.000	1	110.6123	7.634	3	110.6123	7.634	3
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	3:2:4:2:	4:1:1:1:	4:2:	C[5,6a]-3:O[5]-2:C-4:C-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(CC)	C(C[5]C[5,6a]O[5]C)(H)3	C(C[5]C[5,6a]O[5]C)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)(CC){1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]O[5]C)(H)3	C(C[5]C[5,6a]O[5]C)(CC)	112.2160	0.000	1	112.2160	0.000	1	112.2160	0.000	1	112.2160	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	3:3:4:2:	4:3:1:1:	4:1:	C[5]-3:N[5]-3:C-4:C-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N-1:	C[5](C[5]C[5]N)(N[5]C[5]O)(CC[6a]HH)(CN)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(N)	C[5](C[5]C[5]N)(N[5]C[5]O)(CC[6a]HH)(CN){2|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(N)	110.4200	0.000	1	110.4200	0.000	1	110.4200	0.000	1	110.4200	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	3:3:4:2:	4:3:1:1:	4:2:	C[5,6a]-3:C[5]-3:C-4:C-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(C[5]C[5,6a]C[5]C)(CC[6a])	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C(C[5]C[5,6a]C[5]C)(CC[6a])	109.9800	0.000	1	109.9800	0.000	1	109.9800	0.000	1	109.9800	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	3:4:2:2:	4:3:1:1:	4:2:	C[5]-3:C-4:N[5]-2:C-2:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-2:	C[5](C[5]S[5]O)(CC[6a]HH)(N[5]C[5])(CC)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(CC[6a])	C[5](C[5]S[5]O)(CC[6a]HH)(N[5]C[5])(CC){1|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C(C[5]C[5]N[5]C)(CC[6a])	110.5670	0.000	1	110.5670	0.000	1	110.5670	0.000	1	110.5670	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	3:4:4:2:	4:4:4:1:	4:1:	C[5,5a]-3:C[5]-4:C-4:C-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N-1:	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN)	C(C[5]C[5,5a]C[5]C)(CH3)2(H)	C(C[5]C[5,5a]C[5]C)(N)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN){1|C<3>,1|S<2>,3|H<1>}	C(C[5]C[5,5a]C[5]C)(CH3)2(H)	C(C[5]C[5,5a]C[5]C)(N)	108.0820	0.000	1	108.0820	0.000	1	108.0820	0.000	1	108.0820	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:2:4:2:	4:2:2:1:	4:2:	C[5]-4:O[5]-2:C-4:C-2:	C[5]-4:C-2:O-2:H-1:	C[5]-4:C-2:	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CC)	C(C[5]C[5]O[5]C)(CC)(OC)(H)	C(C[5]C[5]O[5]C)(CC[5])	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(CC){1|C<3>,1|H<1>}	C(C[5]C[5]O[5]C)(CC)(OC)(H)	C(C[5]C[5]O[5]C)(CC[5])	108.4790	0.000	1	108.4790	0.000	1	108.4790	0.000	1	108.4790	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:2:4:2:	4:4:1:1:	4:1:	C[5]-4:O[5]-2:C-4:C-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(CN)	C(C[5]C[5]O[5]C)(CCHH)(H)2	C(C[5]C[5]O[5]C)(N)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(CN){2|C<4>,2|H<1>}	C(C[5]C[5]O[5]C)(CCHH)(H)2	C(C[5]C[5]O[5]C)(N)	110.0220	0.000	1	110.0220	0.000	1	110.0220	0.000	1	110.0220	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:2:4:2:	4:4:4:4:	4:2:	P[5]-4:O[5]-2:C-4:C-2:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C-2:	C[5](P[5]C[6a]C[5]H)(O[5]B[5])(CC3)(CC)	C(C[5]O[5]P[5]C)(CH3)3	C(C[5]O[5]P[5]C)(CC[6a])	C[5](P[5]C[6a]C[5]H)(O[5]B[5])(CC3)(CC){5|C<3>}	C(C[5]O[5]P[5]C)(CH3)3	C(C[5]O[5]P[5]C)(CC[6a])	109.0935	0.320	2	109.0935	0.103	2	109.0935	0.103	2	109.0935	0.103	2	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	3:4:3:1:	4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:N-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C(C[5]C[5]2C)(N)	110.9040	1.575	12	110.9040	2.479	12	110.9040	2.479	12	110.9040	2.479	12	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-1:	C[5](C[5]C[5]CH)(C[5]C[5]N)(CH3)(CN)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]N)(CH3)(CN){1|C<3>,2|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(N)	108.6715	1.787	2	108.6715	3.193	2	108.4890	1.127	4	108.4890	1.127	4	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:1:1:1:	4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CH3)(CN)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CH3)(CN){2|H<1>,3|C<3>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(N)	108.3065	0.233	2	108.3065	0.054	2	108.4890	1.127	4	108.4890	1.127	4	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:1:1:1:	4:2:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-2:	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(CC)	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CSi)	C[5](C[5]C[5]HO)(C[5]O[5]O)(CH3)(CC){1|C<4>,1|H<1>}	C(C[5]C[5]2C)(H)3	C(C[5]C[5]2C)(CSi)	111.9540	0.000	1	111.9540	0.000	1	111.9540	0.000	1	111.9540	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:3:1:1:	4:1:	C[5,5]-4:C[5,6a]-3:C-4:C-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N-1:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN)	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	C(C[5]C[5,6a]C[5,5]C)(N)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN){1|H<1>,5|C<3>}	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	C(C[5]C[5,6a]C[5,5]C)(N)	110.7150	0.000	1	110.7150	0.000	1	110.7150	0.000	1	109.4912	1.406	4	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N-1:	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(CN)	C(C[5]C[5]2C)(CCC)(H)2	C(C[5]C[5]2C)(N)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(CN){2|C<3>}	C(C[5]C[5]2C)(CCC)(H)2	C(C[5]C[5]2C)(N)	110.3000	0.000	1	110.3000	0.000	1	109.0833	1.111	3	109.4912	1.406	4	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CCHH)(CN)	C(C[5]C[5]2C)(CCH)(H)2	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CCHH)(CN){2|H<1>,3|C<3>}	C(C[5]C[5]2C)(CCH)(H)2	C(C[5]C[5]2C)(N)	108.4750	0.034	2	108.4750	0.001	2	109.0833	1.111	3	109.4912	1.406	4	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:4:1:1:	4:1:	C[5,5]-4:C[5,6a]-3:C-4:C-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N-1:	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN)	C(C[5]C[5,6a]C[5,5]C)(CHOO)(H)2	C(C[5]C[5,6a]C[5,5]C)(N)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN){1|H<1>,5|C<3>}	C(C[5]C[5,6a]C[5,5]C)(CHOO)(H)2	C(C[5]C[5,6a]C[5,5]C)(N)	111.1890	0.190	2	111.1890	0.036	2	111.1890	0.036	2	109.9343	1.157	7	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CN)	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CN){4|H<1>}	C(C[5]C[5]2C)(CCHH)(H)2	C(C[5]C[5]2C)(N)	109.1833	0.647	4	109.1833	0.419	4	109.4324	0.625	5	109.9343	1.157	7	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:4:1:1:	4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CCHH)(CN)	C(C[5]C[5]2C)(CH3)(H)2	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CCHH)(CN){1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]2C)(CH3)(H)2	C(C[5]C[5]2C)(N)	110.4290	0.000	1	110.4290	0.000	1	109.4324	0.625	5	109.9343	1.157	7	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:4:2:1:	4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N-1:	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN)	C(C[5]C[5]2C)(CCHH)(OH)(H)	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN){4|H<1>}	C(C[5]C[5]2C)(CCHH)(OH)(H)	C(C[5]C[5]2C)(N)	107.1480	0.000	1	107.1480	0.000	1	107.1480	0.000	1	107.1480	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:4:3:1:	4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C-4:N-3:H-1:	C[5]-4:N-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CN)	C(C[5]C[5]2C)(CCHH)(NCH)(H)	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CN){4|H<1>}	C(C[5]C[5]2C)(CCHH)(NCH)(H)	C(C[5]C[5]2C)(N)	109.9100	0.000	1	109.9100	0.000	1	109.9100	0.000	1	109.9100	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:3:4:2:	4:4:4:1:	4:1:	C[5]-4:C[5]-3:C-4:C-2:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N)(CCCH)(CN)	C(C[5]C[5]2C)(CH3)2(H)	C(C[5]C[5]2C)(N)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N)(CCCH)(CN){3|C<3>}	C(C[5]C[5]2C)(CH3)2(H)	C(C[5]C[5]2C)(N)	109.4220	0.000	1	109.4220	0.000	1	109.4220	0.000	1	109.4220	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:4:4:2:	4:1:1:1:	4:2:	C[5,6]-4:C[5]-4:C-4:C-2:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C-2:	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(CC)	C(C[5]C[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(CC[6a])	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CH3)(CC){2|C<4>,5|H<1>}	C(C[5]C[5,6]C[5]C)(H)3	C(C[5]C[5,6]C[5]C)(CC[6a])	107.6070	0.000	1	107.6070	0.000	1	107.6070	0.000	1	107.6070	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:4:4:2:	4:3:1:1:	4:1:	C[5]-4:C[5]-4:C-4:C-2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN)	C(C[5]C[5]2C)(CCH)(H)2	C(C[5]C[5]2C)(N)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]2C)(CCH)(H)2	C(C[5]C[5]2C)(N)	108.9170	0.000	1	108.9170	0.000	1	108.9170	0.000	1	108.9170	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	983	0:SP3_SP1_SP3	C[5]	C	C	4:4:4:2:	4:3:2:1:	4:1:	C[5,5]-4:C[5]-4:C-4:C-2:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(CN)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(OH)(H)	C(C[5]C[5,5]C[5]C)(N)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(CN){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(OH)(H)	C(C[5]C[5,5]C[5]C)(N)	107.9880	0.000	1	107.9880	0.000	1	107.9880	0.000	1	107.9880	0.000	1	109.8420	2.313	43	109.8420	2.313	43
474	490	984	0:SP3_SP-NON_SP3	C[5]	C	Ga	4:3:3:4:	4:1:1:1:	3:4:1:1:	Ga-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[6a]-3:C[5]-4:Cl-1:Cl-1:	C[5](GaC[6a]Cl2)(C[5]C[5]C)2(CH3)	C(C[5]C[5]2Ga)(H)3	Ga(C[6a]C[6a]2)(C[5]C[5]2C)(Cl)2	C[5](GaC[6a]Cl2)(C[5]C[5]C)2(CH3){2|C<4>}	C(C[5]C[5]2Ga)(H)3	Ga(C[6a]C[6a]2)(C[5]C[5]2C)(Cl)2	114.5680	0.000	1	114.5680	0.000	1	114.5680	0.000	1	114.5680	0.000	1	114.2507	0.122	3	114.2507	0.122	3
474	490	984	0:SP3_SP-NON_SP3	C[5]	C	Ga	4:3:3:4:	4:4:4:4:	4:3:1:1:	Ga-4:C[5]-3:C[5]-3:C-4:	C[5]-4:C-4:C-4:C-4:	C[5]-4:O[5]-3:Cl-1:Cl-1:	C[5](GaO[5]Cl2)(C[5]C[5]C)(C[5]C[5]H)(CC3)	C(C[5]C[5]2Ga)(CH3)3	Ga(C[5]C[5]2C)(O[5]C[5]2)(Cl)2	C[5](GaO[5]Cl2)(C[5]C[5]C)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	C(C[5]C[5]2Ga)(CH3)3	Ga(C[5]C[5]2C)(O[5]C[5]2)(Cl)2	114.0920	0.305	2	114.0920	0.093	2	114.0920	0.093	2	114.0920	0.093	2	114.2507	0.122	3	114.2507	0.122	3
474	490	987	0:SP3_SP-NON_SP3	C[3x5,6]	C	P[5,6]	3:4:2:4:	4:4:4:4:	4:3:	P[3,5,5,6]-3:C[4x5]-4:P[5,6]-2:C-4:	C[3x5,6]-4:C-4:C-4:C-4:	C[3x5,6]-4:C[5,6]-3:	C[3x5,6](P[3,5,5,6]C[3,5,5,6]P[3,5,5])(C[4x5]P[3x5,6]P[5,5]C)(P[5,6]C[5,6])(CC3)	C(C[3x5,6]P[3,5,5,6]C[4x5]P[5,6])(CH3)3	P[5,6](C[3x5,6]P[3,5,5,6]C[4x5]C)(C[5,6]P[3x5,6]C)	C[3x5,6](P[3,5,5,6]C[3,5,5,6]P[3,5,5])(C[4x5]P[3x5,6]P[5,5]C)(P[5,6]C[5,6])(CC3){1|Cr<6>,1|O<1>,2|C<4>}	C(C[3x5,6]P[3,5,5,6]C[4x5]P[5,6])(CH3)3	P[5,6](C[3x5,6]P[3,5,5,6]C[4x5]C)(C[5,6]P[3x5,6]C){1|P<3>,1|P<4>,2|C<4>}	107.8840	0.000	1	107.8840	0.000	1	107.8840	0.000	1	107.8840	0.000	1	107.8840	0.000	1	110.1808	4.184	12
474	490	987	0:SP3_SP-NON_SP3	C[5,5,6]	C	P[5,6]	3:2:2:4:	4:4:4:4:	4:3:	Si[5,5]-3:P[5,6]-2:P[5,6]-2:C-4:	C[5,5,6]-4:C-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-3:	C[5,5,6](Si[5,5]P[5,5,6]N)(P[5,6]C[5,6])2(CC3)	C(C[5,5,6]Si[5,5]P[5,6]2)(CH3)3	P[5,6](C[5,5,6]Si[5,5]P[5,6]C)(C[5,6]P[5,5,6]C)	C[5,5,6](Si[5,5]P[5,5,6]N)(P[5,6]C[5,6])2(CC3){2|C<4>}	C(C[5,5,6]Si[5,5]P[5,6]2)(CH3)3	P[5,6](C[5,5,6]Si[5,5]P[5,6]C)(C[5,6]P[5,5,6]C){1|C<3>,1|N<3>}	108.6440	3.452	2	108.6440	11.917	2	108.6440	11.917	2	108.6440	11.917	2	110.1673	3.822	6	110.1808	4.184	12
474	490	987	0:SP3_SP-NON_SP3	C[5,5,6]	C	P[5,6]	4:2:2:4:	4:4:4:4:	4:3:	Si[3x5]-4:P[5,6]-2:P[5,6]-2:C-4:	C[5,5,6]-4:C-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-3:	C[5,5,6](Si[3x5]P[5,5,6]N[5]2)(P[5,6]C[5,6])2(CC3)	C(C[5,5,6]Si[3x5]P[5,6]2)(CH3)3	P[5,6](C[5,5,6]Si[3x5]P[5,6]C)(C[5,6]P[5,5,6]C)	C[5,5,6](Si[3x5]P[5,5,6]N[5]2)(P[5,6]C[5,6])2(CC3){2|C<3>,4|C<4>}	C(C[5,5,6]Si[3x5]P[5,6]2)(CH3)3	P[5,6](C[5,5,6]Si[3x5]P[5,6]C)(C[5,6]P[5,5,6]C){1|C<3>,2|N<3>}	110.9290	0.277	4	110.9290	0.077	4	110.9290	0.077	4	110.9290	0.077	4	110.1673	3.822	6	110.1808	4.184	12
474	490	987	0:SP3_SP-NON_SP3	C[5,5]	C	P[5]	3:3:2:4:	4:4:4:4:	4:3:	P[3,5,5]-3:P[4,5]-3:P[5]-2:C-4:	C[5,5]-4:C-4:C-4:C-4:	C[5,5]-4:C[5]-3:	C[5,5](P[3,5,5]C[3,5]P[3,5])(P[4,5]P[4,5]C[4])(P[5]C[5])(CC3)	C(C[5,5]P[3,5,5]P[4,5]P[5])(CH3)3	P[5](C[5,5]P[3,5,5]P[4,5]C)(C[5]P[3,5]C)	C[5,5](P[3,5,5]C[3,5]P[3,5])(P[4,5]P[4,5]C[4])(P[5]C[5])(CC3){1|C<3>,3|C<4>}	C(C[5,5]P[3,5,5]P[4,5]P[5])(CH3)3	P[5](C[5,5]P[3,5,5]P[4,5]C)(C[5]P[3,5]C){1|C<3>,1|C<4>,1|P<3>}	110.4405	0.006	2	110.4405	0.000	2	110.4405	0.000	2	110.4405	0.000	2	110.4405	0.000	2	110.1808	4.184	12
474	490	987	0:SP3_SP-NON_SP3	C[5]	C	P[5]	3:2:4:1:	4:4:4:4:	4:3:	C[5]-3:P[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-3:	C[5](C[5]C[5]C)(P[5]C[5])(CC3)(H)	C(C[5]C[5]P[5]H)(CH3)3	P[5](C[5]C[5]CH)(C[5]C[5]C)	C[5](C[5]C[5]C)(P[5]C[5])(CC3)(H){1|C<3>,1|O<2>}	C(C[5]C[5]P[5]H)(CH3)3	P[5](C[5]C[5]CH)(C[5]C[5]C){1|C<4>,1|O<2>}	108.9615	0.261	2	108.9615	0.068	2	108.9615	0.068	2	110.8003	10.178	3	110.8003	10.178	3	110.1808	4.184	12
474	490	987	0:SP3_SP-NON_SP3	C[5]	C	P[5]	3:2:4:1:	4:4:4:4:	4:3:	P[3,5]-3:P[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-3:	C[5](P[3,5]P[3,5]C[3])(P[5]C[5])(CC3)(H)	C(C[5]P[3,5]P[5]H)(CH3)3	P[5](C[5]P[3,5]CH)(C[5]P[3,5]C)	C[5](P[3,5]P[3,5]C[3])(P[5]C[5])(CC3)(H){1|H<1>,2|C<4>}	C(C[5]P[3,5]P[5]H)(CH3)3	P[5](C[5]P[3,5]CH)(C[5]P[3,5]C){1|C<4>}	114.4780	0.000	1	114.4780	0.000	1	114.4780	0.000	1	110.8003	10.178	3	110.8003	10.178	3	110.1808	4.184	12
474	490	989	0:SP3_SP2_SP3	C[5,5,6]	C	Si[5,5]	3:2:2:4:	4:4:4:4:	4:3:3:	Si[5,5]-3:P[5,6]-2:P[5,6]-2:C-4:	C[5,5,6]-4:C-4:C-4:C-4:	C[5,5,6]-4:P[5,5,6]-3:N-3:	C[5,5,6](Si[5,5]P[5,5,6]N)(P[5,6]C[5,6])2(CC3)	C(C[5,5,6]Si[5,5]P[5,6]2)(CH3)3	Si[5,5](C[5,5,6]P[5,6]2C)(P[5,5,6]C[5,6]2)(NCC)	C[5,5,6](Si[5,5]P[5,5,6]N)(P[5,6]C[5,6])2(CC3){2|C<4>}	C(C[5,5,6]Si[5,5]P[5,6]2)(CH3)3	Si[5,5](C[5,5,6]P[5,6]2C)(P[5,5,6]C[5,6]2)(NCC){2|C<4>}	126.1680	0.000	1	126.1680	0.000	1	126.1680	0.000	1	126.1680	0.000	1	126.1680	0.000	1	126.1680	0.000	1
474	490	992	0:SP3_SP3_SP3	C[5]	C	P	2:3:4:4:	3:4:1:1:	4:1:1:1:	O[5]-2:C[5]-3:C-4:P-4:	C[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-1:O-1:O-1:	C[5](O[5]B[5,5])(C[5]O[5]O)(CC[5]HH)(PO3)	C(C[5]N[5,6a]C[5])(C[5]C[5]O[5]P)(H)2	P(C[5]C[5]O[5]C)(O)3	C[5](O[5]B[5,5])(C[5]O[5]O)(CC[5]HH)(PO3){2|O<2>}	C(C[5]N[5,6a]C[5])(C[5]C[5]O[5]P)(H)2	P(C[5]C[5]O[5]C)(O)3	110.5490	0.000	1	110.5490	0.000	1	110.5490	0.000	1	110.5490	0.000	1	110.3975	2.570	11	110.3975	2.570	11
474	490	992	0:SP3_SP3_SP3	C[5]	C	P	3:3:4:4:	4:1:1:1:	4:3:3:1:	C[5,6a]-3:C[5]-3:P-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:S-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(PC[6a]2S)(CH3)	C(C[5]C[5,6a]C[5]P)(H)3	P(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)2(S)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(PC[6a]2S)(CH3){1|H<1>,1|P<4>,2|C<3>}	C(C[5]C[5,6a]C[5]P)(H)3	P(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)2(S)	108.3230	0.000	1	108.3230	0.000	1	108.3230	0.000	1	108.3230	0.000	1	110.3975	2.570	11	110.3975	2.570	11
474	490	992	0:SP3_SP3_SP3	C[5]	C	P	3:3:4:4:	4:1:1:1:	4:3:3:2:	C[5,6a]-3:C[5]-3:P-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:S-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Pd)(PC[6a]2S)(CH3)	C(C[5]C[5,6a]C[5]P)(H)3	P(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)2(SPd)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Pd)(PC[6a]2S)(CH3){1|H<1>,1|P<4>,2|C<3>}	C(C[5]C[5,6a]C[5]P)(H)3	P(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)2(SPd)	110.7580	1.032	2	110.7580	1.066	2	110.7580	1.066	2	110.7580	1.066	2	110.3975	2.570	11	110.3975	2.570	11
474	490	992	0:SP3_SP3_SP3	C[5]	C	P	4:3:4:4:	3:3:4:1:	4:2:2:1:	C[5]-4:C[5]-3:C-4:P-4:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-2:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(PO3)	C(C[6a]C[6a]2)2(C[5]C[5]2P)(H)	P(C[5]C[5]2C)(OH)2(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(PO3){4|H<1>}	C(C[6a]C[6a]2)2(C[5]C[5]2P)(H)	P(C[5]C[5]2C)(OH)2(O)	109.3230	0.000	1	109.3230	0.000	1	109.3230	0.000	1	109.3230	0.000	1	110.3975	2.570	11	110.3975	2.570	11
474	490	992	0:SP3_SP3_SP3	C[5]	C	P	4:3:4:4:	3:4:2:1:	4:2:2:1:	C[5]-4:C[5]-3:C-4:P-4:	C[6a]-3:C[5]-4:C-2:H-1:	C[5]-4:O-2:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(PO3)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2P)(CC)(H)	P(C[5]C[5]2C)(OC)2(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(PO3){4|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2P)(CC)(H)	P(C[5]C[5]2C)(OC)2(O)	108.0020	0.000	1	108.0020	0.000	1	108.0020	0.000	1	108.0020	0.000	1	110.3975	2.570	11	110.3975	2.570	11
474	490	992	0:SP3_SP3_SP3	C[5]	C	P	4:3:4:4:	3:4:3:1:	4:2:2:1:	C[5]-4:C[5]-3:C-4:P-4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:O-2:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(PO3)	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	P(C[5]C[5]2C)(OC)2(O)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(PO3){4|H<1>}	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	P(C[5]C[5]2C)(OC)2(O)	109.0160	0.000	1	109.0160	0.000	1	109.0160	0.000	1	109.0160	0.000	1	110.3975	2.570	11	110.3975	2.570	11
474	490	992	0:SP3_SP3_SP3	C[5]	C	P	4:3:4:4:	4:1:1:1:	4:2:2:1:	C[5]-4:N[5]-3:C-4:P-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(PO3)	C(C[5]C[5]N[5]P)(H)3	P(C[5]C[5]N[5]C)(OC)2(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(PO3){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]P)(H)3	P(C[5]C[5]N[5]C)(OC)2(O)	110.8240	0.000	1	110.8240	0.000	1	111.9108	0.697	4	111.9108	0.697	4	110.3975	2.570	11	110.3975	2.570	11
474	490	992	0:SP3_SP3_SP3	C[5]	C	P	4:3:4:4:	4:1:1:1:	4:2:2:1:	C[5]-4:N[5]-3:C-4:P-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3)	C(C[5]C[5]N[5]P)(H)3	P(C[5]C[5]N[5]C)(OC)2(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3){2|C<4>,2|H<1>}	C(C[5]C[5]N[5]P)(H)3	P(C[5]C[5]N[5]C)(OC)2(O)	111.7220	0.000	1	112.2730	0.257	3	111.9108	0.697	4	111.9108	0.697	4	110.3975	2.570	11	110.3975	2.570	11
474	490	992	0:SP3_SP3_SP3	C[5]	C	P	4:3:4:4:	4:1:1:1:	4:2:2:1:	C[5]-4:N[5]-3:C-4:P-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3)	C(C[5]C[5]N[5]P)(H)3	P(C[5]C[5]N[5]C)(OC)2(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3){3|H<1>}	C(C[5]C[5]N[5]P)(H)3	P(C[5]C[5]N[5]C)(OC)2(O)	112.3760	0.000	1	112.2730	0.257	3	111.9108	0.697	4	111.9108	0.697	4	110.3975	2.570	11	110.3975	2.570	11
474	490	992	0:SP3_SP3_SP3	C[5]	C	P	4:3:4:4:	4:1:1:1:	4:2:2:1:	C[5]-4:N[5]-3:C-4:P-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O-2:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3)	C(C[5]C[5]N[5]P)(H)3	P(C[5]C[5]N[5]C)(OC)2(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(PO3){4|H<1>}	C(C[5]C[5]N[5]P)(H)3	P(C[5]C[5]N[5]C)(OC)2(O)	112.7210	0.000	1	112.2730	0.257	3	111.9108	0.697	4	111.9108	0.697	4	110.3975	2.570	11	110.3975	2.570	11
474	490	993	0:SP3_SP-NON_SP3	C[5]	C	Ga[3,3]	4:3:3:4:	4:1:1:1:	4:3:3:4:	Ga[3,3]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	Ga[3,3]-4:N[3]-3:N[3]-3:C[5]-4:	C[5](Ga[3,3]Ga[3,3]N[3]2)(C[5]C[5]C)2(CH3)	C(C[5]Ga[3,3]C[5]2)(H)3	Ga[3,3](Ga[3,3]C[5]N[3]2)(N[3]Ga[3,3]C[6a])2(C[5]C[5]2C)	C[5](Ga[3,3]Ga[3,3]N[3]2)(C[5]C[5]C)2(CH3){2|C<3>,3|C<4>}	C(C[5]Ga[3,3]C[5]2)(H)3	Ga[3,3](Ga[3,3]C[5]N[3]2)(N[3]Ga[3,3]C[6a])2(C[5]C[5]2C){3|C<4>,8|C<3>}	113.7880	0.000	1	113.7880	0.000	1	113.7880	0.000	1	113.7880	0.000	1	113.7880	0.000	1	113.7880	0.000	1
474	490	996	0:SP3_SP3_SP3	C[5]	C	Si[4]	4:3:3:4:	4:1:1:1:	4:3:3:1:	Si[4]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N[4]-3:N[4]-3:S-1:	C[5](Si[4]N[4]2S)(C[5]C[5]C)2(CH3)	C(C[5]Si[4]C[5]2)(H)3	Si[4](C[5]C[5]2C)(N[4]C[4]C)2(S)	C[5](Si[4]N[4]2S)(C[5]C[5]C)2(CH3){1|C<3>,4|C<4>}	C(C[5]Si[4]C[5]2)(H)3	Si[4](C[5]C[5]2C)(N[4]C[4]C)2(S){2|C<4>,3|C<3>}	108.8300	0.000	1	108.8300	0.000	1	108.8300	0.000	1	109.0110	0.066	2	108.5392	0.373	4	108.5392	0.373	4
474	490	996	0:SP3_SP3_SP3	C[5]	C	Si[4]	4:3:3:4:	4:1:1:1:	4:3:3:1:	Si[4]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N[4]-3:N[4]-3:Se-1:	C[5](Si[4]N[4]2Se)(C[5]C[5]C)2(CH3)	C(C[5]Si[4]C[5]2)(H)3	Si[4](C[5]C[5]2C)(N[4]C[4]C)2(Se)	C[5](Si[4]N[4]2Se)(C[5]C[5]C)2(CH3){1|C<3>,4|C<4>}	C(C[5]Si[4]C[5]2)(H)3	Si[4](C[5]C[5]2C)(N[4]C[4]C)2(Se){2|C<4>,3|C<3>}	109.1920	0.000	1	109.1920	0.000	1	109.1920	0.000	1	109.0110	0.066	2	108.5392	0.373	4	108.5392	0.373	4
474	490	996	0:SP3_SP3_SP3	C[5]	C	Si[4]	4:3:3:4:	4:1:1:1:	4:3:3:4:	Si[4]-4:C[5]-3:C[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:N[4]-3:N[4]-3:B-4:	C[5](Si[4]N[4]2B)(C[5]C[5]C)2(CH3)	C(C[5]Si[4]C[5]2)(H)3	Si[4](C[5]C[5]2C)(N[4]C[4]C)2(BH3)	C[5](Si[4]N[4]2B)(C[5]C[5]C)2(CH3){1|C<3>,4|C<4>}	C(C[5]Si[4]C[5]2)(H)3	Si[4](C[5]C[5]2C)(N[4]C[4]C)2(BH3){2|C<4>,3|C<3>}	108.0675	0.404	2	108.0675	0.163	2	108.0675	0.163	2	108.0675	0.163	2	108.5392	0.373	4	108.5392	0.373	4
474	490	997	0:SP3_SP3_SP3	C[3x5,6,6]	C	Se[5,5]	3:3:2:4:	4:4:4:4:	4:3:	P[5,5,6,6]-3:P[5,5,6,6]-3:Se[5,5]-2:C-4:	C[3x5,6,6]-4:C-4:C-4:C-4:	C[3x5,6,6]-4:P[4,5,5,6]-3:	C[3x5,6,6](P[5,5,6,6]C[4,5,6,6]Se[5])2(Se[5,5]P[4,5,5,6])(CC3)	C(C[3x5,6,6]P[5,5,6,6]2Se[5,5])(CH3)3	Se[5,5](C[3x5,6,6]P[5,5,6,6]2C)(P[4,5,5,6]C[4,5,6,6]2)	C[3x5,6,6](P[5,5,6,6]C[4,5,6,6]Se[5])2(Se[5,5]P[4,5,5,6])(CC3){1|Se<2>,2|C<4>}	C(C[3x5,6,6]P[5,5,6,6]2Se[5,5])(CH3)3	Se[5,5](C[3x5,6,6]P[5,5,6,6]2C)(P[4,5,5,6]C[4,5,6,6]2){3|Se<2>,2|C<4>}	107.7600	0.000	1	107.7600	0.000	1	107.7600	0.000	1	107.7600	0.000	1	107.7600	0.000	1	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5,5,6,6]	C	Se[5,5]	3:3:2:4:	4:4:4:4:	3:4:	P[5,6,6]-3:P[5,6,6]-3:Se[5,5]-2:C-4:	C[5,5,6,6]-4:C-4:C-4:C-4:	P[4,5,5,6]-3:C[5,5,6,6]-4:	C[5,5,6,6](P[5,6,6]C[4,5,6,6]Se)2(Se[5,5]P[4,5,5,6])(CC3)	C(C[5,5,6,6]P[5,6,6]2Se[5,5])(CH3)3	Se[5,5](P[4,5,5,6]C[4,5,6,6]2)(C[5,5,6,6]P[5,6,6]2C)	C[5,5,6,6](P[5,6,6]C[4,5,6,6]Se)2(Se[5,5]P[4,5,5,6])(CC3){1|Se<3>,2|C<4>}	C(C[5,5,6,6]P[5,6,6]2Se[5,5])(CH3)3	Se[5,5](P[4,5,5,6]C[4,5,6,6]2)(C[5,5,6,6]P[5,6,6]2C){1|Se<3>,2|Se<2>,2|C<4>}	107.8620	0.000	1	107.8620	0.000	1	107.8620	0.000	1	107.8620	0.000	1	107.8620	0.000	1	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5,5]	C	Se[5]	3:4:2:4:	4:1:1:1:	4:3:	N[5,5]-3:C[5]-4:Se[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	C[5,5]-4:C[5]-3:	C[5,5](N[5,5]N[5]P[5])(C[5]C[5]HH)(Se[5]C[5])(CH3)	C(C[5,5]N[5,5]Se[5]C[5])(H)3	Se[5](C[5,5]N[5,5]C[5]C)(C[5]C[6a]N[5])	C[5,5](N[5,5]N[5]P[5])(C[5]C[5]HH)(Se[5]C[5])(CH3){1|Se<1>,1|H<1>,3|C<3>}	C(C[5,5]N[5,5]Se[5]C[5])(H)3	Se[5](C[5,5]N[5,5]C[5]C)(C[5]C[6a]N[5]){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	109.2605	0.226	2	109.2605	0.051	2	109.2605	0.051	2	109.2605	0.051	2	109.2605	0.051	2	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5,6]	C	Se[5]	4:4:2:4:	4:1:1:1:	4:2:	C[5,6]-4:C[6]-4:Se[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:Se[5]-2:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]CN)(Se[5]Se[5])(CH3)	C(C[5,6]C[5,6]Se[5]C[6])(H)3	Se[5](C[5,6]C[5,6]C[6]C)(Se[5]C[5,6])	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]CN)(Se[5]Se[5])(CH3){1|C<4>,3|H<1>}	C(C[5,6]C[5,6]Se[5]C[6])(H)3	Se[5](C[5,6]C[5,6]C[6]C)(Se[5]C[5,6]){1|N<3>,3|C<4>,3|H<1>}	107.0270	0.000	1	107.0270	0.000	1	106.4289	0.237	7	106.4289	0.237	7	106.4289	0.237	7	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5,6]	C	Se[5]	4:4:2:4:	4:1:1:1:	4:2:	C[5,6]-4:C[6]-4:Se[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:Se[5]-2:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(Se[5]Se[5])(CH3)	C(C[5,6]C[5,6]Se[5]C[6])(H)3	Se[5](C[5,6]C[5,6]C[6]C)(Se[5]C[5,6])	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(Se[5]Se[5])(CH3){1|C<4>,3|H<1>}	C(C[5,6]C[5,6]Se[5]C[6])(H)3	Se[5](C[5,6]C[5,6]C[6]C)(Se[5]C[5,6]){1|N<3>,2|C<4>,4|H<1>}	106.4507	0.518	4	106.3556	0.247	5	106.4289	0.237	7	106.4289	0.237	7	106.4289	0.237	7	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5,6]	C	Se[5]	4:4:2:4:	4:1:1:1:	4:2:	C[5,6]-4:C[6]-4:Se[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:Se[5]-2:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(Se[5]Se[5])(CH3)	C(C[5,6]C[5,6]Se[5]C[6])(H)3	Se[5](C[5,6]C[5,6]C[6]C)(Se[5]C[5,6])	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HN)(Se[5]Se[5])(CH3){2|C<4>,2|H<1>}	C(C[5,6]C[5,6]Se[5]C[6])(H)3	Se[5](C[5,6]C[5,6]C[6]C)(Se[5]C[5,6]){1|N<3>,3|C<4>,3|H<1>}	105.9750	0.000	1	106.3556	0.247	5	106.4289	0.237	7	106.4289	0.237	7	106.4289	0.237	7	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5,6]	C	Se[5]	4:4:2:4:	4:1:1:1:	4:2:	C[5,6]-4:C[6]-4:Se[5]-2:C-4:	C[5,6]-4:H-1:H-1:H-1:	C[5,6]-4:Se[5]-2:	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HO)(Se[5]Se[5])(CH3)	C(C[5,6]C[5,6]Se[5]C[6])(H)3	Se[5](C[5,6]C[5,6]C[6]C)(Se[5]C[5,6])	C[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HO)(Se[5]Se[5])(CH3){2|C<4>,2|H<1>}	C(C[5,6]C[5,6]Se[5]C[6])(H)3	Se[5](C[5,6]C[5,6]C[6]C)(Se[5]C[5,6]){1|O<2>,3|C<4>,3|H<1>}	106.1970	0.000	1	106.1970	0.000	1	106.4289	0.237	7	106.4289	0.237	7	106.4289	0.237	7	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5]	C	Se[5]	4:2:4:1:	4:1:1:1:	3:4:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:Br-1:H-1:H-1:	C[5,6a]-3:C[5]-4:	C[5](C[5]C[5,6a]HH)(Se[5]C[5,6a])(CBrHH)(H)	C(C[5]Se[5]C[5]H)(Br)(H)2	Se[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)	C[5](C[5]C[5,6a]HH)(Se[5]C[5,6a])(CBrHH)(H){2|C<3>}	C(C[5]Se[5]C[5]H)(Br)(H)2	Se[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH){2|C<3>,3|H<1>}	105.5460	0.000	1	105.5460	0.000	1	105.5460	0.000	1	105.5460	0.000	1	110.6428	3.302	29	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5]	C	Se[5]	4:2:4:1:	4:2:1:1:	4:4:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H)	C(C[5]Se[5]C[5]H)(OC[6a])(H)2	Se[5](C[5]C[5]CH)2	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]Se[5]C[5]H)(OC[6a])(H)2	Se[5](C[5]C[5]CH)2{2|H<1>,2|O<2>}	110.7249	1.568	22	110.7249	2.458	22	110.9011	2.352	27	110.9011	2.352	27	110.6428	3.302	29	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5]	C	Se[5]	4:2:4:1:	4:2:1:1:	4:4:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H)	C(C[5]Se[5]C[5]H)(OH)(H)2	Se[5](C[5]N[5a]C[5]H)(C[5]C[5]CH)	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C(C[5]Se[5]C[5]H)(OH)(H)2	Se[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	110.4165	0.097	2	110.4165	0.009	2	110.9011	2.352	27	110.9011	2.352	27	110.6428	3.302	29	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5]	C	Se[5]	4:2:4:1:	4:2:1:1:	4:4:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H)	C(C[5]Se[5]C[5]H)(OH)(H)2	Se[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C(C[5]Se[5]C[5]H)(OH)(H)2	Se[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	111.9150	0.000	1	112.5167	0.273	3	110.9011	2.352	27	110.9011	2.352	27	110.6428	3.302	29	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5]	C	Se[5]	4:2:4:1:	4:2:1:1:	4:4:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H)	C(C[5]Se[5]C[5]H)(OH)(H)2	Se[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>}	C(C[5]Se[5]C[5]H)(OH)(H)2	Se[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	112.7740	0.000	1	112.5167	0.273	3	110.9011	2.352	27	110.9011	2.352	27	110.6428	3.302	29	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5]	C	Se[5]	4:2:4:1:	4:2:1:1:	4:4:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H)	C(C[5]Se[5]C[5]H)(OH)(H)2	Se[5](C[5]N[6a]C[5]H)(C[5]C[5]CH)	C[5](C[5]C[5]HO)(Se[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	C(C[5]Se[5]C[5]H)(OH)(H)2	Se[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>}	112.8610	0.000	1	112.5167	0.273	3	110.9011	2.352	27	110.9011	2.352	27	110.6428	3.302	29	109.6946	5.183	40
474	490	997	0:SP3_SP3_SP3	C[5]	C	Se[5]	4:2:4:1:	4:4:2:1:	4:4:	C[5]-4:Se[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:	C[5](C[5]C[5]HO)(Se[5]C[5])(CCHO)(H)	C(C[5]Se[5]C[5]H)(CHHO)(OH)(H)	Se[5](C[5]C[5]CH)(C[5]C[5]HH)	C[5](C[5]C[5]HO)(Se[5]C[5])(CCHO)(H){1|O<1>,3|H<1>}	C(C[5]Se[5]C[5]H)(CHHO)(OH)(H)	Se[5](C[5]C[5]CH)(C[5]C[5]HH){1|O<1>,1|O<2>,2|H<1>}	108.7650	0.000	1	108.7650	0.000	1	108.7650	0.000	1	108.7650	0.000	1	110.6428	3.302	29	109.6946	5.183	40
474	490	999	0:SP3_SP3_SP3	C[5,5,6]	C	N[5,5,6,6]	4:3:4:4:	4:1:1:1:	4:4:4:4:	N[5,5,6,6]-4:C[5a,6]-3:C[5,5,6]-4:C-4:	C[5,5,6]-4:H-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,5,6](N[5,5,6,6]C[5,6]2C[6])(C[5a,6]C[5a,6]N[5a])(C[5,5,6]C[5,6]2O)(CH3)	C(C[5,5,6]N[5,5,6,6]C[5,5,6]C[5a,6])(H)3	N[5,5,6,6](C[5,5,6]C[5,5,6]C[5a,6]C)(C[5,6]C[5,6]HH)2(C[6]C[6]HH)	C[5,5,6](N[5,5,6,6]C[5,6]2C[6])(C[5a,6]C[5a,6]N[5a])(C[5,5,6]C[5,6]2O)(CH3){10|H<1>,2|C<3>,2|C<4>}	C(C[5,5,6]N[5,5,6,6]C[5,5,6]C[5a,6])(H)3	N[5,5,6,6](C[5,5,6]C[5,5,6]C[5a,6]C)(C[5,6]C[5,6]HH)2(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,5|H<1>}	114.4480	0.000	1	114.4480	0.000	1	114.4480	0.000	1	114.4480	0.000	1	114.4480	0.000	1	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,5]	C	N[3x5]	4:3:2:4:	4:1:1:1:	4:4:4:1:	N[3x5]-4:C[5,6a]-3:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:H-1:	B[5,5]-4:C[5,5]-4:C[5,5]-4:H-1:	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3)	C(C[5,5]C[5,6a]N[3x5]O[5])(H)3	N[3x5](B[5,5]C[5,6a]O[5]O)(C[5,5]C[5,6a]O[5]C)(C[5,5]C[5]2C)(H)	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CH3){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	C(C[5,5]C[5,6a]N[3x5]O[5])(H)3	N[3x5](B[5,5]C[5,6a]O[5]O)(C[5,5]C[5,6a]O[5]C)(C[5,5]C[5]2C)(H){2|C<3>,4|H<1>}	111.0040	0.000	1	111.0040	0.000	1	111.0040	0.000	1	111.0040	0.000	1	110.8720	1.451	3	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,5]	C	N[3x5]	4:4:4:4:	4:2:1:1:	4:4:4:1:	N[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:O-2:H-1:H-1:	B[5,5]-4:C[5,5]-4:C[5,5]-4:H-1:	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO)	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	N[3x5](B[5,5]C[5,6a]O[5]O)(C[5,5]C[5,6a]O[5]C)(C[5,5]C[5]2C)(H)	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO){1|C<4>,1|O<2>,2|C<3>}	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	N[3x5](B[5,5]C[5,6a]O[5]O)(C[5,5]C[5,6a]O[5]C)(C[5,5]C[5]2C)(H){2|C<3>,4|H<1>}	109.6070	0.000	1	109.6070	0.000	1	110.8060	2.875	2	110.8060	2.875	2	110.8720	1.451	3	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,5]	C	N[3x5]	4:4:4:4:	4:2:1:1:	4:4:4:1:	N[3x5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:O-2:H-1:H-1:	B[5,5]-4:C[5,5]-4:C[5,5]-4:H-1:	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO)	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	N[3x5](B[5,5]C[5,6a]O[5]O)(C[5,5]C[5,6a]O[5]H)(C[5,5]C[5]2C)(H)	C[5,5](N[3x5]B[5,5]C[5,5]H)(C[5]O[5]HH)2(CHHO){1|H<1>,1|O<2>,2|C<3>}	C(C[5,5]N[3x5]C[5]2)(OH)(H)2	N[3x5](B[5,5]C[5,6a]O[5]O)(C[5,5]C[5,6a]O[5]H)(C[5,5]C[5]2C)(H){2|C<3>,4|H<1>}	112.0050	0.000	1	112.0050	0.000	1	110.8060	2.875	2	110.8060	2.875	2	110.8720	1.451	3	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,5]	C	N[5,5]	3:4:3:4:	4:1:1:1:	4:4:3:1:	C[5,6a]-3:N[5,5]-4:N[5]-3:C-4:	C[5,5]-4:H-1:H-1:H-1:	B[5,5]-4:C[5,5]-4:N[5]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]B[5,5]N[5]H)(N[5]C[6a]C[5])(CH3)	C(C[5,5]C[5,6a]N[5,5]N[5])(H)3	N[5,5](B[5,5]C[5,6a]O[5]2)(C[5,5]C[5,6a]N[5]C)(N[5]C[5]C)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]B[5,5]N[5]H)(N[5]C[6a]C[5])(CH3){1|C<4>,1|H<1>,1|S<1>,2|O<2>,4|C<3>}	C(C[5,5]C[5,6a]N[5,5]N[5])(H)3	N[5,5](B[5,5]C[5,6a]O[5]2)(C[5,5]C[5,6a]N[5]C)(N[5]C[5]C)(H){1|S<1>,2|C<4>,3|C<3>}	112.5685	1.439	2	112.5685	2.071	2	112.5685	2.071	2	112.5685	2.071	2	109.1186	6.183	7	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,5]	C	N[5,5]	4:4:4:4:	4:3:1:1:	4:4:4:1:	N[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:N-3:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5](N[5,5]C[5]2H)(C[5]C[5]HH)2(CHHN)	C(C[5,5]N[5,5]C[5]2)(NCH)(H)2	N[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(H)	C[5,5](N[5,5]C[5]2H)(C[5]C[5]HH)2(CHHN){8|H<1>}	C(C[5,5]N[5,5]C[5]2)(NCH)(H)2	N[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(H){8|H<1>}	107.9130	0.604	4	107.9130	0.365	4	107.9130	0.365	4	107.9130	0.365	4	109.1186	6.183	7	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,5]	C	N[5,5]	4:4:4:4:	4:4:1:1:	4:4:4:1:	N[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5,5](N[5,5]C[5]2H)(C[5]C[5]HH)2(CCHH)	C(C[5,5]N[5,5]C[5]2)(CHHN)(H)2	N[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(H)	C[5,5](N[5,5]C[5]2H)(C[5]C[5]HH)2(CCHH){8|H<1>}	C(C[5,5]N[5,5]C[5]2)(CHHN)(H)2	N[5,5](C[5,5]C[5]2C)(C[5]C[5]HH)2(H){8|H<1>}	107.0410	0.000	1	107.0410	0.000	1	107.0410	0.000	1	107.0410	0.000	1	109.1186	6.183	7	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,5]	C	N[5]	4:4:4:4:	4:3:1:1:	4:4:1:1:	C[5,5]-4:C[5]-4:N[5]-4:C-4:	C[5,5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]HH)(CCHH)	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]HH)(CCHH){8|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(H)2{2|C<4>,5|H<1>}	109.0540	0.000	1	109.0540	0.000	1	109.0540	0.000	1	109.0540	0.000	1	109.0540	0.000	1	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,6,6]	C	N[5,6,6]	4:4:3:4:	4:1:1:1:	4:3:4:1:	N[5,6,6]-4:C[6,6]-4:C[5,6]-3:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6]-4:Ge[5,6]-3:C[6]-4:H-1:	C[5,6,6](N[5,6,6]Ge[5,6]C[6]H)(C[6,6]C[6,6]N[6]C)(C[5,6]N[5,6]C[6])(CH3)	C(C[5,6,6]N[5,6,6]C[5,6]C[6,6])(H)3	N[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(Ge[5,6]N[5,6]N[6,6])(C[6]C[6]HH)(H)	C[5,6,6](N[5,6,6]Ge[5,6]C[6]H)(C[6,6]C[6,6]N[6]C)(C[5,6]N[5,6]C[6])(CH3){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	C(C[5,6,6]N[5,6,6]C[5,6]C[6,6])(H)3	N[5,6,6](C[5,6,6]C[5,6]C[6,6]C)(Ge[5,6]N[5,6]N[6,6])(C[6]C[6]HH)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	108.0080	0.000	1	108.0080	0.000	1	108.0080	0.000	1	108.0080	0.000	1	108.0080	0.000	1	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,6,6]	C	N[5,6]	4:4:3:4:	4:1:1:1:	4:4:4:1:	N[5,6]-4:C[3x6]-4:N[5,6]-3:C-4:	C[5,6,6]-4:H-1:H-1:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6,6](N[5,6]C[5]C[6]H)(C[3x6]N[6,6]2C)(N[5,6]C[5]C[6])(CH3)	C(C[5,6,6]C[3x6]N[5,6]2)(H)3	N[5,6](C[5,6,6]C[3x6]N[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C[5,6,6](N[5,6]C[5]C[6]H)(C[3x6]N[6,6]2C)(N[5,6]C[5]C[6])(CH3){5|C<4>,8|H<1>}	C(C[5,6,6]C[3x6]N[5,6]2)(H)3	N[5,6](C[5,6,6]C[3x6]N[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|N<3>,1|N<4>,3|C<4>,3|H<1>}	107.6840	0.000	1	107.6840	0.000	1	107.6840	0.000	1	107.6840	0.000	1	107.6840	0.000	1	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,6]	C	N[5,6]	4:4:4:4:	4:3:1:1:	4:4:4:1:	N[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6](N[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CCHH)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C[5,6](N[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CCHH){2|C<4>,5|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<4>,1|O<2>,7|H<1>}	108.3500	0.000	1	108.3500	0.000	1	108.3500	0.000	1	108.3500	0.000	1	108.1700	0.049	3	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,6]	C	N[5,6]	4:4:4:4:	4:4:1:1:	4:4:2:1:	N[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6](N[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCHH)	C(C[5,6]N[5,6]C[5]C[6])(CCHH)(H)2	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])(H)	C[5,6](N[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCHH){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(CCHH)(H)2	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,7|H<1>}	108.0800	0.222	2	108.0800	0.049	2	108.0800	0.049	2	108.0800	0.049	2	108.1700	0.049	3	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5,6]	C	N[5]	4:4:4:4:	4:3:1:1:	4:4:1:1:	C[5,6]-4:C[6]-4:N[5]-4:C-4:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]HH)(CCHH)	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]HH)(CCHH){1|C<4>,8|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(H)2{2|C<4>,5|H<1>}	109.8780	0.000	1	109.8780	0.000	1	109.8780	0.000	1	109.8780	0.000	1	109.8780	0.000	1	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[3x5]	4:4:4:4:	4:1:1:1:	5:4:4:4:	N[3x5]-4:C[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	Ge[3x5]-5:C[5]-4:C[5]-4:C[5]-4:	C[5](N[3x5]Ge[3x5]C[5]2)(C[5]O[5]HH)(CH3)2	C(C[5]N[3x5]C[5]C)(H)3	N[3x5](Ge[3x5]O[5]3Br)(C[5]C[5]CC)(C[5]C[5]HH)2	C[5](N[3x5]Ge[3x5]C[5]2)(C[5]O[5]HH)(CH3)2{1|Br<1>,2|C<4>,2|O<2>,4|H<1>}	C(C[5]N[3x5]C[5]C)(H)3	N[3x5](Ge[3x5]O[5]3Br)(C[5]C[5]CC)(C[5]C[5]HH)2{2|C<4>,4|H<1>}	111.5115	1.514	2	111.5115	2.292	2	111.5115	2.292	2	111.5115	2.292	2	111.5115	2.292	2	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5,5]	4:4:3:4:	4:3:1:1:	5:4:4:1:	N[5,5]-4:C[5]-4:C[6a]-3:C-4:	C[5]-4:N-3:H-1:H-1:	Ga[3x5]-5:C[5]-4:C[5]-4:H-1:	C[5](N[5,5]Ga[3x5]C[5]H)(C[5]N[5,5]HH)(C[6a]C[6a]2)(CHHN)	C(C[5]N[5,5]C[6a]C[5])(NCC)(H)2	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[6a]C[5]C)(C[5]C[5]HH)(H)	C[5](N[5,5]Ga[3x5]C[5]H)(C[5]N[5,5]HH)(C[6a]C[6a]2)(CHHN){2|C<4>,3|C<3>,3|O<2>,4|H<1>}	C(C[5]N[5,5]C[6a]C[5])(NCC)(H)2	N[5,5](Ga[3x5]N[5,5]O[5]2O)(C[5]C[6a]C[5]C)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	103.6285	0.501	2	103.6285	0.251	2	103.6285	0.251	2	103.6285	0.251	2	111.1610	25.496	8	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5,5]	4:4:4:1:	4:1:1:1:	4:4:4:4:	N[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	B[5,5,6]-4:C[5]-4:C[5]-4:B-4:	C[5](N[5,5]B[5,5,6]C[5]B)(C[5]O[5]HH)(CH3)(H)	C(C[5]N[5,5]C[5]H)(H)3	N[5,5](B[5,5,6]N[5,6]O[5]O[6])(C[5]C[5]CH)(C[5]C[5]HH)(BH3)	C[5](N[5,5]B[5,5,6]C[5]B)(C[5]O[5]HH)(CH3)(H){1|C<4>,1|N<4>,1|O<2>,2|H<1>}	C(C[5]N[5,5]C[5]H)(H)3	N[5,5](B[5,5,6]N[5,6]O[5]O[6])(C[5]C[5]CH)(C[5]C[5]HH)(BH3){1|B<4>,1|C<3>,2|C<4>,3|H<1>}	115.2540	0.000	1	115.2540	0.000	1	115.2540	0.000	1	114.8140	0.387	2	111.1610	25.496	8	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5,5]	4:4:4:1:	4:1:1:1:	4:4:4:4:	N[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5](N[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(H)	C(C[5]N[5,5]C[5]H)(H)3	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)	C[5](N[5,5]C[5,5]C[5]C)(C[5]C[5]CH)(CH3)(H){2|C<4>,5|H<1>}	C(C[5]N[5,5]C[5]H)(H)3	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH){1|C<3>,3|C<4>,4|H<1>}	114.3740	0.000	1	114.3740	0.000	1	114.3740	0.000	1	114.8140	0.387	2	111.1610	25.496	8	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5,5]	4:4:4:1:	4:3:2:1:	4:4:4:1:	C[5,5]-4:N[5,5]-4:C-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]H)(CCHO)(H)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]C[5]HH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]H)(CCHO)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]C[5]HH)(H){1|I<1>,2|O<2>,5|H<1>}	114.3570	0.000	1	114.3570	0.000	1	114.3570	0.000	1	114.3570	0.000	1	111.1610	25.496	8	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5,5]	4:4:4:1:	4:3:2:1:	4:4:4:4:	C[5,5]-4:N[5,5]-4:C-4:H-1:	C[5]-4:C-3:O-2:H-1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]C)(CCHO)(H)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6a]CH)	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]C)(CCHO)(H){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]C[5]HH)(CC[6a]CH){1|I<1>,2|O<2>,5|H<1>}	116.3800	0.000	1	116.3800	0.000	1	116.3800	0.000	1	116.3800	0.000	1	111.1610	25.496	8	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5,5]	4:4:4:1:	4:4:1:1:	4:4:4:1:	N[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:B[5]-4:C[5]-4:H-1:	C[5](N[5,5]C[5,5]B[5]H)(C[5]O[5]HH)(CCHH)(H)	C(C[5]N[5,5]C[5]H)(CCCH)(H)2	N[5,5](C[5,5]C[5,6a]O[5]H)(B[5]C[5,6a]OO)(C[5]C[5]CH)(H)	C[5](N[5,5]C[5,5]B[5]H)(C[5]O[5]HH)(CCHH)(H){1|H<1>,2|C<3>,2|O<2>}	C(C[5]N[5,5]C[5]H)(CCCH)(H)2	N[5,5](C[5,5]C[5,6a]O[5]H)(B[5]C[5,6a]OO)(C[5]C[5]CH)(H){2|C<3>,2|H<1>}	110.8330	0.000	2	110.8330	0.000	2	110.8330	0.000	2	110.8330	0.000	2	111.1610	25.496	8	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5,6]	4:4:4:1:	4:1:1:1:	4:4:4:1:	N[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H)	C(C[5]N[5,6]C[5]H)(H)3	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CH3)(H){2|C<4>,5|H<1>}	C(C[5]N[5,6]C[5]H)(H)3	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,8|H<1>}	109.1140	0.000	1	109.1140	0.000	1	109.1140	0.000	1	109.1140	0.000	1	112.4746	6.000	5	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5,6]	4:4:4:1:	4:1:1:1:	4:4:4:4:	N[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	B[5,5,6]-4:B[6]-4:C[5]-4:C-4:	C[5](N[5,6]B[5,5,6]B[6]C)(C[5]N[5,5]HH)(CH3)(H)	C(C[5]N[5,6]C[5]H)(H)3	N[5,6](B[5,5,6]N[5,5]O[5]O[6])(B[6]N[5,6]HH)(C[5]C[5]CH)(CH3)	C[5](N[5,6]B[5,5,6]B[6]C)(C[5]N[5,5]HH)(CH3)(H){1|B<4>,1|C<4>,1|N<3>,2|H<1>,2|O<2>}	C(C[5]N[5,6]C[5]H)(H)3	N[5,6](B[5,5,6]N[5,5]O[5]O[6])(B[6]N[5,6]HH)(C[5]C[5]CH)(CH3){1|B<4>,1|C<3>,2|H<1>,3|C<4>}	115.6900	0.000	1	115.6900	0.000	1	115.6900	0.000	1	115.6900	0.000	1	112.4746	6.000	5	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5,6]	4:4:4:1:	4:2:1:1:	4:4:4:1:	N[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(H)	C(C[5]N[5,6]C[5]H)(OH)(H)2	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]CH)(H)	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CHHO)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5]N[5,6]C[5]H)(OH)(H)2	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]CH)(H){1|C<4>,2|O<2>,6|H<1>}	113.5980	0.000	1	113.5980	0.000	1	113.5980	0.000	1	113.5980	0.000	1	112.4746	6.000	5	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5,6]	4:4:4:1:	4:4:1:1:	4:4:4:1:	N[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(H)	C(C[5]N[5,6]C[5]H)(CCHH)(H)2	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H)	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|C<4>,4|H<1>}	C(C[5]N[5,6]C[5]H)(CCHH)(H)2	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,7|H<1>}	111.9855	0.791	2	111.9855	0.626	2	111.9855	0.626	2	111.9855	0.626	2	112.4746	6.000	5	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	3:4:3:4:	4:1:1:1:	4:4:1:1:	C[6a]-3:N[5]-4:N[5]-3:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[6a]C[6a]2)(N[5]C[5]HH)(N[5]C[5]C)(CH3)	C(C[5]C[6a]N[5]2)(H)3	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(H)2	C[5](C[6a]C[6a]2)(N[5]C[5]HH)(N[5]C[5]C)(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(C[5]C[6a]N[5]2)(H)3	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(H)2{1|C<4>,1|O<1>,2|C<3>}	109.7510	0.000	1	109.7510	0.000	1	109.7510	0.000	1	109.7510	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	3:4:4:1:	4:1:1:1:	4:4:4:4:	C[5,6a]-3:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	B[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]CC)(CH3)(H)	C(C[5]C[5,6a]N[5]H)(H)3	N[5](B[5]C[5,6a]C[6]2)(C[5]C[5,6a]CH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]CC)(CH3)(H){1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5,6a]N[5]H)(H)3	N[5](B[5]C[5,6a]C[6]2)(C[5]C[5,6a]CH)(CH3)2{2|C<3>,2|H<1>,4|C<4>}	116.0200	0.000	1	116.0200	0.000	1	115.3443	0.282	7	115.2681	0.288	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	3:4:4:1:	4:1:1:1:	4:4:4:4:	C[5,6a]-3:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	B[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]CC)(CH3)(H)	C(C[5]C[5,6a]N[5]H)(H)3	N[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]CC)(CH3)(H){1|H<1>,4|C<3>}	C(C[5]C[5,6a]N[5]H)(H)3	N[5](B[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CH)(CH3)2{6|C<3>}	115.8000	0.013	2	115.8000	0.000	2	115.3443	0.282	7	115.2681	0.288	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	3:4:4:1:	4:1:1:1:	4:4:4:4:	C[5,6a]-3:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	B[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]CC)(CH3)(H)	C(C[5]C[5,6a]N[5]H)(H)3	N[5](B[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]CC)(CH3)(H){2|H<1>,3|C<3>}	C(C[5]C[5,6a]N[5]H)(H)3	N[5](B[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CH3)2{4|C<3>}	114.7910	0.000	1	114.7910	0.000	1	115.3443	0.282	7	115.2681	0.288	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	3:4:4:1:	4:1:1:1:	4:4:4:4:	C[5,6a]-3:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	B[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]CC)(CH3)(H)	C(C[5]C[5,6a]N[5]H)(H)3	N[5](B[5]C[5,6a]Cl2)(C[5]C[5,6a]CH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]CC)(CH3)(H){2|Cl<1>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]N[5]H)(H)3	N[5](B[5]C[5,6a]Cl2)(C[5]C[5,6a]CH)(CH3)2{2|C<3>}	114.9997	0.279	3	114.9997	0.078	3	115.3443	0.282	7	115.2681	0.288	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	3:4:4:1:	4:1:1:1:	4:4:4:4:	C[5,6a]-3:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:B-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]BC)(CH3)(H)	C(C[5]C[5,6a]N[5]H)(H)3	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(BH3)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]BC)(CH3)(H){2|C<3>,3|H<1>}	C(C[5]C[5,6a]N[5]H)(H)3	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(BH3)(CH3){2|C<3>}	114.7350	0.000	1	114.7350	0.000	1	114.7350	0.000	1	115.2681	0.288	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	3:4:4:1:	4:4:1:1:	4:4:4:4:	C[5,6a]-3:N[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)(CCHH)(H)	C(C[5]C[5,6a]N[5]H)(CH3)(H)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)(CCHH)(H){2|C<3>,3|H<1>}	C(C[5]C[5,6a]N[5]H)(CH3)(H)2	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CH3)2{2|C<3>}	112.1280	0.000	1	112.1280	0.000	1	112.1280	0.000	1	112.1280	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	3:4:4:4:	4:4:1:1:	4:4:1:1:	C[5,6a]-3:N[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]HH)(CCHH)2	C(C[5]C[5,6a]N[5]C)(CH3)(H)2	N[5](C[5]C[5,6a]CC)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]HH)(CCHH)2{1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[5,6a]N[5]C)(CH3)(H)2	N[5](C[5]C[5,6a]CC)2(H)2{2|C<3>}	109.6480	1.488	4	109.6480	2.213	4	109.6480	2.213	4	109.6480	2.213	4	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:3:4:1:	4:1:1:1:	4:4:1:1:	N[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	B[5,6]-4:C[5]-4:H-1:H-1:	C[5](N[5]B[5,6]HH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	N[5](B[5,6]C[6]2O[5])(C[5]C[5]CH)(H)2	C[5](N[5]B[5,6]HH)(C[5]O[5]O)(CH3)(H){2|C<4>}	C(C[5]C[5]N[5]H)(H)3	N[5](B[5,6]C[6]2O[5])(C[5]C[5]CH)(H)2{1|O<1>,2|H<1>,4|C<4>}	112.1710	0.000	1	112.1710	0.000	1	112.1710	0.000	1	112.1710	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:3:4:1:	4:1:1:1:	4:4:4:1:	N[5]-4:C[5]-3:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	Ga[5]-4:C[5]-4:C-4:H-1:	C[5](N[5]Ga[5]CH)(C[5]O[5]O)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	N[5](Ga[5]O[5]OO)(C[5]C[5]CH)(CC3)(H)	C[5](N[5]Ga[5]CH)(C[5]O[5]O)(CH3)(H){2|O<2>}	C(C[5]C[5]N[5]H)(H)3	N[5](Ga[5]O[5]OO)(C[5]C[5]CH)(CC3)(H){1|O<1>}	113.3010	0.000	1	113.3010	0.000	1	113.3010	0.000	1	113.3010	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:3:4:1:	4:2:1:1:	4:4:1:1:	N[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](N[5]C[5]HH)(C[5]C[5]H)(CHHO)(H)	C(C[5]C[5]N[5]H)(OC)(H)2	N[5](C[5]C[5]CH)2(H)2	C[5](N[5]C[5]HH)(C[5]C[5]H)(CHHO)(H){1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	N[5](C[5]C[5]CH)2(H)2{2|H<1>}	112.8015	0.326	2	112.8015	0.106	2	112.8015	0.106	2	112.8015	0.106	2	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:3:4:1:	4:3:1:1:	4:4:1:1:	N[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](N[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[5]C[5]N[5]H)(CCO)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](N[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){4|H<1>}	C(C[5]C[5]N[5]H)(CCO)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|C<3>,2|H<1>}	112.4950	0.000	1	112.4950	0.000	1	112.4950	0.000	1	113.8843	1.418	13	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:3:4:1:	4:3:1:1:	4:4:1:1:	N[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	B[5,6a]-4:C[5]-4:H-1:H-1:	C[5](N[5]B[5,6a]HH)(C[5]N[5,6a]O)(CC[6a]HH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	N[5](B[5,6a]C[6a,6a]N[5,6a]O)(C[5]C[5]CH)(H)2	C[5](N[5]B[5,6a]HH)(C[5]N[5,6a]O)(CC[6a]HH)(H){1|C<3>,1|N<2>,1|O<2>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	N[5](B[5,6a]C[6a,6a]N[5,6a]O)(C[5]C[5]CH)(H)2{1|N<2>,1|O<1>,2|C<3>}	115.1630	0.000	1	115.1630	0.000	1	115.1630	0.000	1	113.8843	1.418	13	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:3:4:1:	4:3:1:1:	4:4:1:1:	N[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](N[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	N[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2	C[5](N[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(H){3|C<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	N[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2{1|C<4>,1|O<1>}	113.8076	1.184	10	113.8076	1.402	10	113.8944	1.345	11	113.8843	1.418	13	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:3:4:1:	4:3:1:1:	4:4:1:1:	N[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](N[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(H)2	C[5](N[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(H){1|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(H)2{1|C<4>,1|O<1>,2|C<3>}	114.7620	0.000	1	114.7620	0.000	1	113.8944	1.345	11	113.8843	1.418	13	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:3:4:1:	4:3:1:1:	4:4:4:4:	N[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[6a]-3:H-1:H-1:	B[5,6a]-4:C[5]-4:C-4:C-4:	C[5](N[5]B[5,6a]CC)(C[5]N[5,6a]O)(CC[6a]HH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	N[5](B[5,6a]C[6a,6a]N[5,6a]O)(C[5]C[5]CH)(CH3)2	C[5](N[5]B[5,6a]CC)(C[5]N[5,6a]O)(CC[6a]HH)(H){1|C<3>,1|N<2>,1|O<2>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	N[5](B[5,6a]C[6a,6a]N[5,6a]O)(C[5]C[5]CH)(CH3)2{1|N<2>,1|O<1>,2|C<3>}	116.1930	0.000	1	116.1930	0.000	1	116.1930	0.000	1	116.1930	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:3:4:1:	4:4:1:1:	4:4:1:1:	N[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](N[5]C[5]HH)(C[5]N[5]O)(CCHH)(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	N[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2	C[5](N[5]C[5]HH)(C[5]N[5]O)(CCHH)(H){3|C<4>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	N[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2{1|C<4>,1|O<1>}	113.1300	0.000	1	113.1300	0.000	1	113.1300	0.000	1	113.1300	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:3:4:4:	4:1:1:1:	4:4:1:1:	N[5]-4:N[5]-3:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](N[5]C[5]HH)(N[5]C[5]C)(CH3)2	C(C[5]N[5]2C)(H)3	N[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2	C[5](N[5]C[5]HH)(N[5]C[5]C)(CH3)2{1|C<4>,1|H<1>,1|O<1>}	C(C[5]N[5]2C)(H)3	N[5](C[5]C[5]CH)(C[5]N[5]CC)(H)2{1|C<4>,1|O<1>}	109.8741	0.527	22	109.8741	0.278	22	109.8741	0.278	22	109.8741	0.278	22	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	3:4:1:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CC[5a]HH)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CC[5a]HH)(H){4|H<1>}	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){4|H<1>}	110.8620	0.000	1	110.8620	0.000	1	110.8620	0.000	1	110.8620	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:1:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]HH)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]HH)(CH3)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5]H)(H)3	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	110.2120	0.000	1	110.2120	0.000	1	112.0620	1.851	4	111.8222	1.675	5	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:1:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CH3)(H){4|H<1>}	C(C[5]C[5]N[5]H)(H)3	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	112.7635	0.972	2	112.7635	0.945	2	112.0620	1.851	4	111.8222	1.675	5	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:1:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CH3)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2{2|C<3>,4|H<1>}	112.5090	0.000	1	112.5090	0.000	1	112.0620	1.851	4	111.8222	1.675	5	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:1:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:O-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHO)(H)	C(C[5]C[5]N[5]H)(H)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHO)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)2{2|C<3>,4|H<1>}	110.8630	0.000	1	110.8630	0.000	1	110.8630	0.000	1	111.8222	1.675	5	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:1:1:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HS)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	N[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]HS)(CH3)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(H)3	N[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(H){1|C<3>,1|S<2>,4|H<1>}	111.9410	0.000	1	111.9410	0.000	1	111.9410	0.000	1	111.9410	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:1:1:1:	5:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:H-1:H-1:H-1:	Si[5,5]-5:C[5]-4:C-4:H-1:	C[5](C[5]C[6a]O[5]H)(N[5]Si[5,5]CH)(CH3)(H)	C(C[5]C[5]N[5]H)(H)3	N[5](Si[5,5]C[6a]N[5]O[5]2)(C[5]C[5]CH)(CH3)(H)	C[5](C[5]C[6a]O[5]H)(N[5]Si[5,5]CH)(CH3)(H){1|N<3>,1|O<2>,3|C<3>}	C(C[5]C[5]N[5]H)(H)3	N[5](Si[5,5]C[6a]N[5]O[5]2)(C[5]C[5]CH)(CH3)(H){1|H<1>,1|N<2>,5|C<3>}	113.5490	0.000	1	113.5490	0.000	1	113.5490	0.000	1	113.5490	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:N-2:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHN)(H)	C(C[5]C[5]N[5]H)(NN)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHN)(H){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(NN)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{1|O<2>,3|H<1>}	110.2700	0.000	1	110.2700	0.000	1	110.2700	0.000	1	110.5921	1.457	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHO)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHO)(H){4|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	109.4890	0.838	3	109.4890	0.702	3	109.8460	0.978	4	110.5921	1.457	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CHHO)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	N[5](C[5]C[5]CH)2(H)2	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	N[5](C[5]C[5]CH)2(H)2{2|H<1>,2|O<2>}	110.9170	0.000	1	110.9170	0.000	1	109.8460	0.978	4	110.5921	1.457	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:S-2:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H)	C(C[5]C[5]N[5]H)(SC[5a])(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H){4|H<1>}	C(C[5]C[5]N[5]H)(SC[5a])(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	111.0940	0.000	1	111.0940	0.000	1	111.6943	0.645	3	110.5921	1.457	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:S-2:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H)	C(C[5]C[5]N[5]H)(SC[6])(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H){4|H<1>}	C(C[5]C[5]N[5]H)(SC[6])(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	112.6070	0.000	1	112.6070	0.000	1	111.6943	0.645	3	110.5921	1.457	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:S-2:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H)	C(C[5]C[5]N[5]H)(SC[6a])(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H){4|H<1>}	C(C[5]C[5]N[5]H)(SC[6a])(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	111.3820	0.000	1	111.3820	0.000	1	111.6943	0.645	3	110.5921	1.457	8	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]CH)(CHHO)(H)	C(C[5]C[5]N[5]H)(OC)(H)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCHH)(H)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]CH)(CHHO)(H){2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCHH)(H){3|H<1>,4|C<4>}	117.5320	0.000	1	117.5320	0.000	1	117.5320	0.000	1	112.6326	10.210	5	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]N[5]H)(OC)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHO)(H){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(H){4|H<1>}	113.2350	0.000	1	113.2350	0.000	1	111.4078	3.612	4	112.6326	10.210	5	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]N[5]H)(OC)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHO)(H){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){4|H<1>}	109.6620	0.000	1	109.6620	0.000	1	111.4078	3.612	4	112.6326	10.210	5	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHO)(H){1|N<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|N<3>,3|H<1>}	109.8760	0.000	1	109.8760	0.000	1	111.4078	3.612	4	112.6326	10.210	5	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]CH)(CHHO)(H)	C(C[5]C[5]N[5]H)(OH)(H)2	N[5](C[5]C[5]CH)2(CCHH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]CH)(CHHO)(H){1|C<3>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(H)2	N[5](C[5]C[5]CH)2(CCHH)(H){2|H<1>,2|O<2>}	112.8580	0.000	1	112.8580	0.000	1	111.4078	3.612	4	112.6326	10.210	5	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:4:4:	C[5,6]-4:N[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]CC)(CHHO)(H)	C(C[5]C[5,6]N[5]H)(OH)(H)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]CC)(CHHO)(H){2|C<4>,5|H<1>}	C(C[5]C[5,6]N[5]H)(OH)(H)2	N[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CH3)2{2|C<4>,2|H<1>}	116.1760	0.000	1	116.1760	0.000	1	116.1760	0.000	1	115.3850	0.469	3	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:2:1:1:	4:4:4:4:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:O-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]CC)(CHHO)(H)	C(C[5]C[5]N[5]H)(OC)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSiHH)(CH3)	C[5](C[5]C[5]HH)(N[5]C[5]CC)(CHHO)(H){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSiHH)(CH3){4|H<1>}	114.9895	0.012	2	114.9895	0.000	2	114.9895	0.000	2	115.3850	0.469	3	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]N[5]H)(CCO)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){4|H<1>}	C(C[5]C[5]N[5]H)(CCO)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	111.4450	0.000	1	111.4450	0.000	1	111.2933	0.569	6	111.5732	1.951	11	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]N[5]H)(CCO)(H)2	N[5](C[5]C[5]CH)2(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CCO)(H)2	N[5](C[5]C[5]CH)2(H)2{4|H<1>}	111.2630	0.839	5	111.2630	0.704	5	111.2933	0.569	6	111.5732	1.951	11	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[5]HH)(H)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[5]HH)(H){4|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	108.7390	0.000	1	108.7390	0.000	1	108.7390	0.000	1	111.5732	1.951	11	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:N[6]-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[6]HH)(H)	C(C[5]C[5]N[5]H)(N[6]C[6]2)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[6]HH)(H){4|H<1>}	C(C[5]C[5]N[5]H)(N[6]C[6]2)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	112.5100	1.148	3	112.5100	1.317	3	112.5100	1.317	3	111.5732	1.951	11	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:N[6a]-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CN[6a]HH)(H)	C(C[5]C[5]N[5]H)(N[6a]C[6a]2)(H)2	N[5](C[5]C[5]CH)2(H)2	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CN[6a]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5]H)(N[6a]C[6a]2)(H)2	N[5](C[5]C[5]CH)2(H)2{2|H<1>,2|O<2>}	113.2760	0.000	1	113.2760	0.000	1	113.2760	0.000	1	111.5732	1.951	11	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:1:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:N-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHN)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CHHN)(H){1|N<3>,3|H<1>}	C(C[5]C[5]N[5]H)(NCH)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|N<3>,3|H<1>}	114.5510	0.000	1	114.5510	0.000	1	114.5510	0.000	1	114.5510	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:3:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:F-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2F)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(F)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2F)(H){4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(F)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	110.7830	0.000	1	110.7830	0.000	1	110.7830	0.000	1	110.7830	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:3:2:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	114.0780	0.000	1	114.0780	0.000	1	111.3150	15.268	2	111.3150	15.268	2	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:3:2:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)2{4|H<1>}	108.5520	0.000	1	108.5520	0.000	1	111.3150	15.268	2	111.3150	15.268	2	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:3:2:	4:4:3:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C[5]-4:C-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]CO)(CC[6a]2O)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]CO)(CC[6a]2O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)(O){4|H<1>}	112.7755	0.426	2	112.7755	0.182	2	112.5463	0.248	3	112.5463	0.248	3	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:3:3:2:	4:4:3:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C[5]-4:C-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]CO)(CC[6a]2O)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]CO)(CC[6a]2O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)(O){4|H<1>}	112.0880	0.000	1	112.0880	0.000	1	112.5463	0.248	3	112.5463	0.248	3	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	N[5](C[5]C[5]CH)2(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	N[5](C[5]C[5]CH)2(H)2{4|H<1>}	111.3243	0.582	6	111.3243	0.338	6	111.3385	0.347	8	111.5499	0.706	9	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C(C[5]C[5]N[5]H)(CH3)(H)2	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)(H)2	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{4|H<1>}	111.3810	0.856	2	111.3810	0.732	2	111.3385	0.347	8	111.5499	0.706	9	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:N-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CHHN)(H)	C(C[5]C[5]N[5]H)(NH3)(H)2	N[5](C[5]C[5]CH)2(H)2	C[5](C[5]C[5]HO)(N[5]C[5]HH)(CHHN)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5]H)(NH3)(H)2	N[5](C[5]C[5]CH)2(H)2{2|H<1>,2|O<2>}	113.2410	0.000	1	113.2410	0.000	1	113.2410	0.000	1	111.5499	0.706	9	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,5]-4:N[5]-4:C-4:H-1:	C[5]-4:B-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CH)(CBHH)(H)	C(C[5]C[5,5]N[5]H)(BC[6a]3)(H)2	N[5](C[5]C[5,5]CH)2(CC3)(H)	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CH)(CBHH)(H){2|H<1>,3|C<4>}	C(C[5]C[5,5]N[5]H)(BC[6a]3)(H)2	N[5](C[5]C[5,5]CH)2(CC3)(H){1|Fe<10>,2|C<4>}	111.9290	0.000	1	111.9290	0.000	1	111.9290	0.000	1	114.0021	20.372	7	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5,5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CH)(CCHH)(H)	C(C[5]C[5,5]N[5]H)(CC[5]CH)(H)2	N[5](C[5]C[5,5]CH)2(CC3)(H)	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CH)(CCHH)(H){2|H<1>,3|C<4>}	C(C[5]C[5,5]N[5]H)(CC[5]CH)(H)2	N[5](C[5]C[5,5]CH)2(CC3)(H){1|Fe<10>,2|C<4>}	113.6090	0.000	1	113.6090	0.000	1	113.6090	0.000	1	114.0021	20.372	7	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]N[5]H)(CCHH)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]CH)(CCHH)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CH)(H){2|C<3>,2|H<1>}	110.3950	0.000	1	110.3950	0.000	1	114.4954	29.141	5	114.0021	20.372	7	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:1:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]N[5]H)(CHHN)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHH)(H){4|H<1>}	C(C[5]C[5]N[5]H)(CHHN)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(H){4|H<1>}	115.5205	5.643	4	115.5205	31.849	4	114.4954	29.141	5	114.0021	20.372	7	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5,5]-4:N[5]-4:C-4:H-1:	C[5]-4:B-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CC)(CBHH)(H)	C(C[5]C[5,5]N[5]H)(BC[6a]3)(H)2	N[5](C[5]C[5,5]CH)2(CH3)2	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CC)(CBHH)(H){2|H<1>,3|C<4>}	C(C[5]C[5,5]N[5]H)(BC[6a]3)(H)2	N[5](C[5]C[5,5]CH)2(CH3)2{1|Fe<10>,2|C<4>}	111.8100	0.000	1	111.8100	0.000	1	111.8100	0.000	1	114.3363	5.907	3	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5,5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CC)(CCHH)(H)	C(C[5]C[5,5]N[5]H)(CC[5]CH)(H)2	N[5](C[5]C[5,5]CH)2(CH3)2	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CC)(CCHH)(H){2|H<1>,3|C<4>}	C(C[5]C[5,5]N[5]H)(CC[5]CH)(H)2	N[5](C[5]C[5,5]CH)2(CH3)2{1|Fe<10>,2|C<4>}	116.6580	0.000	1	116.6580	0.000	1	116.6580	0.000	1	114.3363	5.907	3	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:B-4:	C[5](C[5]C[5]HH)(N[5]C[5]BC)(CCHH)(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(BH3)	C[5](C[5]C[5]HH)(N[5]C[5]BC)(CCHH)(H){4|H<1>}	C(C[5]C[5]N[5]H)(CCCH)(H)2	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(BH3){4|H<1>}	114.5410	0.000	1	114.5410	0.000	1	114.5410	0.000	1	114.3363	5.907	3	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:1:	4:4:2:1:	4:4:4:1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-4:S-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHS)(H)	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHS)(H){4|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){4|H<1>}	111.4800	0.000	1	111.4800	0.000	1	111.4800	0.000	1	111.4800	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:2:	4:1:1:1:	4:4:1:1:	C[3,5]-4:N[5]-4:C-4:O-2:	C[5]-4:F-1:F-1:F-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]HH)(CF3)(OH)	C(C[5]C[3,5]N[5]O)(F)3	N[5](C[5]C[3,5]CC)(C[5]C[3,5]CO)(H)2	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]HH)(CF3)(OH){1|C<3>,2|C<4>,2|H<1>}	C(C[5]C[3,5]N[5]O)(F)3	N[5](C[5]C[3,5]CC)(C[5]C[3,5]CO)(H)2{1|C<3>,1|C<4>,1|H<1>}	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:3:	4:1:1:1:	4:4:1:1:	C[5,5]-4:N[5]-4:C-4:C-3:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]HH)(CH3)(COO)	C(C[5]C[5,5]N[5]C)(H)3	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(H)2	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]HH)(CH3)(COO){1|H<1>,1|N<3>,1|S<4>,3|C<3>}	C(C[5]C[5,5]N[5]C)(H)3	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(H)2{1|H<1>,2|N<3>,3|C<3>}	110.2840	0.000	1	110.2840	0.000	1	110.2840	0.000	1	109.0130	3.231	2	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:3:	4:1:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:F-1:F-1:F-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CF3)(CNO)	C(C[5]C[5]N[5]C)(F)3	N[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CF3)(CNO){4|H<1>}	C(C[5]C[5]N[5]C)(F)3	N[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{4|H<1>}	107.7420	0.000	1	107.7420	0.000	1	107.7420	0.000	1	109.0130	3.231	2	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:3:	4:3:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(H)2{4|H<1>}	111.4700	0.719	3	111.4700	0.517	3	111.4700	0.517	3	111.4700	0.517	3	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CC[6a]HH)(H)2	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(CC[6a]HH)(H)2	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{4|H<1>}	110.7420	0.000	1	110.7420	0.000	1	110.8295	0.015	2	110.8295	0.015	2	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:3:	4:4:1:1:	4:4:1:1:	C[5]-4:N[5]-4:C-4:C-3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO)	C(C[5]C[5]N[5]C)(CHHS)(H)2	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(CHHS)(H)2	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)2{4|H<1>}	110.9170	0.000	1	110.9170	0.000	1	110.8295	0.015	2	110.8295	0.015	2	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:4:	4:1:1:1:	4:2:4:1:	C[5]-4:N[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]O[5]CH)(CCHO)(CH3)	C(C[5]C[5]N[5]C)(H)3	N[5](C[5]C[5]CC)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HH)(N[5]O[5]CH)(CCHO)(CH3){2|H<1>}	C(C[5]C[5]N[5]C)(H)3	N[5](C[5]C[5]CC)(O[5]C[5])(CH3)(H){4|H<1>}	110.3690	0.000	1	110.3690	0.000	1	110.3690	0.000	1	110.3690	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:4:	4:1:1:1:	4:4:1:1:	C[3,5]-4:N[5]-4:C-4:C-4:	C[5]-4:H-1:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]HH)(CH3)2	C(C[5]C[3,5]N[5]C)(H)3	N[5](C[5]C[3,5]CC)(C[5]C[3,5]CO)(H)2	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]HH)(CH3)2{1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(C[5]C[3,5]N[5]C)(H)3	N[5](C[5]C[3,5]CC)(C[5]C[3,5]CO)(H)2{1|C<3>,1|C<4>,1|H<1>}	108.6700	0.000	1	108.6700	0.000	1	108.6700	0.000	1	108.6700	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	490	999	0:SP3_SP3_SP3	C[5]	C	N[5]	4:4:4:4:	4:4:2:1:	4:2:4:1:	C[5]-4:N[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5](C[5]C[5]HH)(N[5]O[5]CH)(CCHO)(CH3)	C(C[5]C[5]N[5]C)(CHHO)(OH)(H)	N[5](C[5]C[5]CC)(O[5]C[5])(CH3)(H)	C[5](C[5]C[5]HH)(N[5]O[5]CH)(CCHO)(CH3){2|H<1>}	C(C[5]C[5]N[5]C)(CHHO)(OH)(H)	N[5](C[5]C[5]CC)(O[5]C[5])(CH3)(H){4|H<1>}	108.8700	0.000	1	108.8700	0.000	1	108.8700	0.000	1	108.8700	0.000	1	111.9654	5.615	128	111.6539	6.911	161
474	514	514	5:SP3_SP3_SP3	C[5]	As[5]	As[5]	4:4:1:1:	3:4:4:4:	3:4:4:4:	As[5]-4:As[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5](As[5]C[5,6a]CC)2(H)2	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2	C[5](As[5]C[5,6a]CC)2(H)2{2|C<3>}	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	104.2170	0.000	1	104.2170	0.000	1	104.2170	0.000	1	104.2170	0.000	1	104.2170	0.000	1	104.2170	0.000	1
474	514	951	0:SP3_SP-NON_SP3	C[5]	As[5]	H	4:4:1:1:	3:4:4:4:	4:	As[5]-4:As[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[5]-4:	C[5](As[5]C[5,6a]CC)2(H)2	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2	H(C[5]As[5]2H)	C[5](As[5]C[5,6a]CC)2(H)2{2|C<3>}	As[5](C[5,6a]C[5,6a]C[6a])(C[5]As[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	H(C[5]As[5]2H)	110.8857	0.020	3	110.8857	0.000	3	110.8857	0.000	3	110.8857	0.000	3	110.8857	0.000	3	110.8857	0.000	3
474	538	542	5:SP3_SP2_SPD5	C[5]	Ge[5,5]	N[5]	5:3:1:1:	4:4:2:2:1:	4:3:4:	Ge[5,5]-5:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:Cl-1:	C[5]-4:C[5]-3:C-4:	C[5](Ge[5,5]C[5]O[5]2Cl)(N[5]C[5]C)(H)2	Ge[5,5](C[5]N[5]HH)2(O[5]C[5])2(Cl)	N[5](C[5]Ge[5,5]HH)(C[5]O[5]C)(CCHH)	C[5](Ge[5,5]C[5]O[5]2Cl)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	Ge[5,5](C[5]N[5]HH)2(O[5]C[5])2(Cl){4|C<4>}	N[5](C[5]Ge[5,5]HH)(C[5]O[5]C)(CCHH){1|Cl<1>,1|C<4>,1|O<2>}	106.2970	0.209	2	106.2970	0.044	2	106.2970	0.044	2	106.2970	0.044	2	106.2970	0.044	2	106.2970	0.044	2
474	538	951	0:SP3_SP-NON_SPD5	C[5]	Ge[5,5]	H	5:3:1:1:	4:4:2:2:1:	4:	Ge[5,5]-5:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:O[5]-2:O[5]-2:Cl-1:	C[5]-4:	C[5](Ge[5,5]C[5]O[5]2Cl)(N[5]C[5]C)(H)2	Ge[5,5](C[5]N[5]HH)2(O[5]C[5])2(Cl)	H(C[5]Ge[5,5]N[5]H)	C[5](Ge[5,5]C[5]O[5]2Cl)(N[5]C[5]C)(H)2{1|C<3>,1|C<4>,1|N<3>,2|H<1>}	Ge[5,5](C[5]N[5]HH)2(O[5]C[5])2(Cl){4|C<4>}	H(C[5]Ge[5,5]N[5]H)	110.4705	0.054	4	110.4705	0.003	4	110.4705	0.003	4	110.4705	0.003	4	110.4705	0.003	4	110.4705	0.003	4
474	542	542	0:SP3_SP2_SP2	C[3x5]	N[5]	N[5]	4:4:3:3:	4:3:1:	4:4:3:	C[3x5]-4:C[5,6]-4:N[5]-3:N[5]-3:	C[3x5]-4:C[5,6a]-3:H-1:	C[3x5]-4:C[5]-4:C-3:	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]H)(N[5]C[5]C)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(H)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]H)(N[5]C[5]C){1|C<4>,4|C<3>,7|H<1>}	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(H){2|H<1>,4|C<3>,4|C<4>}	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO){2|C<4>,3|C<3>,4|H<1>}	112.8120	0.195	2	112.8120	0.038	2	112.8120	0.038	2	112.8120	0.038	2	113.6467	0.783	26	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[3x5]	N[5]	N[5]	4:4:3:3:	4:3:4:	4:3:4:	C[3x5]-4:C[5]-4:N[5]-3:N[5]-3:	C[3x5]-4:C[5]-3:C-4:	C[3x5]-4:C[5]-3:C-4:	C[3x5](C[3x5]C[5]N[5]2)(C[5]C[5]HH)(N[5]C[5]C)2	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]N[5]O)(CN[5]HH)	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]N[5]O)(CN[5]HH)	C[3x5](C[3x5]C[5]N[5]2)(C[5]C[5]HH)(N[5]C[5]C)2{2|C<4>,2|O<1>,4|H<1>}	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	113.8326	0.693	23	113.8326	0.480	23	113.8326	0.480	23	113.8326	0.480	23	113.6467	0.783	26	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[3x5]	N[5]	N[5]	4:4:3:3:	4:3:4:	4:4:3:	C[3x5]-4:C[5,6]-4:N[5]-3:N[5]-3:	C[3x5]-4:C[5,6a]-3:S-4:	C[3x5]-4:C[5]-4:C-3:	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(N[5]C[5]C)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(N[5]C[5]C){1|C<4>,4|C<3>,7|H<1>}	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>,4|C<4>}	N[5](C[3x5]C[3x5]C[5,6]N[5])(C[5]C[5]HH)(COO){1|S<4>,2|C<4>,3|C<3>,3|H<1>}	111.0410	0.000	1	111.0410	0.000	1	111.0410	0.000	1	111.0410	0.000	1	113.6467	0.783	26	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:3:3:	4:4:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5]Cl)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5,6,6](C[5,5]C[5,6a]C[5]Cl)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){2|C<3>,2|C<4>,2|O<1>,8|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|Cl<1>,3|C<3>,3|H<1>,5|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){1|Cl<1>,3|C<3>,3|C<4>,4|H<1>}	107.8470	0.000	1	107.8470	0.000	1	108.5284	0.358	5	108.5284	0.358	5	108.5284	0.358	5	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:3:3:	4:4:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5]H)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5,6,6](C[5,5]C[5,6a]C[5]H)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){1|O<2>,2|C<3>,2|C<4>,2|O<1>,7|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){3|C<3>,4|H<1>,5|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	108.0400	0.000	1	108.3200	0.157	2	108.5284	0.358	5	108.5284	0.358	5	108.5284	0.358	5	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:3:3:	4:4:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5]H)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5,6,6](C[5,5]C[5,6a]C[5]H)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){2|C<3>,2|C<4>,3|O<1>,6|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){4|C<3>,4|C<4>,4|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	108.6000	0.000	1	108.3200	0.157	2	108.5284	0.358	5	108.5284	0.358	5	108.5284	0.358	5	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:3:3:	4:4:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5,6,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){2|C<3>,2|C<4>,2|O<1>,8|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|O<2>,3|C<3>,3|H<1>,5|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	109.0775	0.349	2	109.0775	0.122	2	108.5284	0.358	5	108.5284	0.358	5	108.5284	0.358	5	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5]	3:4:3:3:	4:3:3:	4:3:4:	N[5,6]-3:C[5,6]-4:N[5,5]-3:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C)	N[5,6](C[5,5,6]C[5,6]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	N[5](C[5,5,6]C[5,6]N[5,5]N[5,6])(C[5]C[5]H)(CC[6a]HH)	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C){1|C<4>,2|H<1>,6|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){1|C<4>,2|N<3>,3|H<1>,6|C<3>}	N[5](C[5,5,6]C[5,6]N[5,5]N[5,6])(C[5]C[5]H)(CC[6a]HH){2|H<1>,2|N<3>,3|C<3>}	116.6350	0.000	1	116.6350	0.000	1	116.6350	0.000	1	116.6350	0.000	1	113.6925	17.317	2	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5]	4:3:4:3:	4:3:3:	4:4:3:	C[5,5]-4:N[5,6]-3:C[6]-4:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(C[6]C[6]CH)(N[5]C[5]C)	N[5,6](C[5,5,6]C[5,5]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5](C[5,5,6]C[5,5]N[5,6]C[6])(C[5]C[5]CH)(COO)	C[5,5,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(C[6]C[6]CH)(N[5]C[5]C){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	N[5,6](C[5,5,6]C[5,5]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){2|O<2>,3|C<4>,3|H<1>,4|C<3>}	N[5](C[5,5,6]C[5,5]N[5,6]C[6])(C[5]C[5]CH)(COO){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	110.7500	0.000	1	110.7500	0.000	1	110.7500	0.000	1	110.7500	0.000	1	113.6925	17.317	2	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5,6]-4:C[6,6]-3:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6](C[5,5,6]C[6,6]N[5]2)(C[6,6]C[6,6]C[6])(N[5]C[5]H)2	N[5](C[5,5,6]C[5,5,6]C[6,6]N[5])(C[5]N[5]O)(H)	N[5](C[5,5,6]C[5,5,6]C[6,6]N[5])(C[5]N[5]O)(H)	C[5,5,6](C[5,5,6]C[6,6]N[5]2)(C[6,6]C[6,6]C[6])(N[5]C[5]H)2{1|N<3>,2|O<1>,3|C<3>,3|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6,6]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,5,6]C[5,5,6]C[6,6]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	113.3958	1.382	4	113.3958	1.910	4	113.3958	1.910	4	113.3220	1.460	5	112.8715	0.681	79	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5,6]-4:C[6,6a]-3:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6](C[5,5,6]C[6,6a]N[5]2)(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)2	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H)	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H)	C[5,5,6](C[5,5,6]C[6,6a]N[5]2)(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)2{1|N<2>,2|O<1>,3|C<3>,3|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	113.0270	0.000	1	113.0270	0.000	1	113.0270	0.000	1	113.3220	1.460	5	112.8715	0.681	79	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5]	N[5]	4:3:4:3:	4:3:3:	4:4:3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5,6](C[5,5,6]C[5,6a]C[3,6]C[5])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)	C[5,5,6](C[5,5,6]C[5,6a]C[3,6]C[5])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,1|O<2>,2|C<3>,7|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|H<1>,4|C<4>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO){2|C<4>,3|C<3>,4|H<1>}	110.3420	0.000	1	110.3420	0.000	1	110.3420	0.000	1	110.3420	0.000	1	112.8715	0.681	79	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5]	N[5]	4:3:4:3:	4:3:4:	4:4:3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C-4:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(CH3)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]CH)(CCO)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,3|C<3>,7|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(CH3){3|C<3>,3|H<1>,4|C<4>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]CH)(CCO){2|C<3>,3|C<4>,4|H<1>}	111.2510	0.000	1	111.2510	0.000	1	111.2510	0.000	1	111.2510	0.000	1	112.8715	0.681	79	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5]	N[5]	4:4:3:3:	4:3:1:	4:3:1:	C[5,5,6]-4:C[6]-4:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6](C[5,5,6]C[6]N[5]2)(C[6]C[6]HH)(N[5]C[5]H)2	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(H)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(H)	C[5,5,6](C[5,5,6]C[6]N[5]2)(C[6]C[6]HH)(N[5]C[5]H)2{2|O<1>,3|C<4>,4|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	112.9600	0.000	1	112.9600	0.000	1	112.9600	0.000	1	112.9600	0.000	1	112.8715	0.681	79	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5]	N[5]	4:4:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:C[6]-4:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6](C[5,5,6]C[6]N[5]2)(C[6]C[6]HH)(N[5]C[5]C)2	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CC[6a]HH)	C[5,5,6](C[5,5,6]C[6]N[5]2)(C[6]C[6]HH)(N[5]C[5]C)2{1|C<4>,2|O<1>,6|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	112.6570	0.000	1	112.6570	0.000	1	112.8970	0.532	71	112.8970	0.532	71	112.8715	0.681	79	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5]	N[5]	4:4:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:C[6]-4:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6](C[5,5,6]C[6]N[5]2)(C[6]C[6]HH)(N[5]C[5]C)2	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH)	C[5,5,6](C[5,5,6]C[6]N[5]2)(C[6]C[6]HH)(N[5]C[5]C)2{1|O<1>,1|O<2>,3|C<4>,4|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	112.7255	0.801	4	112.9005	0.538	70	112.8970	0.532	71	112.8970	0.532	71	112.8715	0.681	79	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5]	N[5]	4:4:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:C[6]-4:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6](C[5,5,6]C[6]N[5]2)(C[6]C[6]HH)(N[5]C[5]C)2	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH)	C[5,5,6](C[5,5,6]C[6]N[5]2)(C[6]C[6]HH)(N[5]C[5]C)2{2|O<1>,3|C<4>,4|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	112.9201	0.743	64	112.9005	0.538	70	112.8970	0.532	71	112.8970	0.532	71	112.8715	0.681	79	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5,6]	N[5]	N[5]	4:4:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:C[6]-4:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6](C[5,5,6]C[6]N[5]2)(C[6]C[6]HH)(N[5]C[5]C)2	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH)	C[5,5,6](C[5,5,6]C[6]N[5]2)(C[6]C[6]HH)(N[5]C[5]C)2{2|O<2>,3|C<4>,4|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	112.6205	0.326	2	112.9005	0.538	70	112.8970	0.532	71	112.8970	0.532	71	112.8715	0.681	79	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5,6,6]	N[5]	4:3:3:1:	4:4:3:	4:3:1:	C[5,5]-4:N[5,6,6]-3:N[5]-3:H-1:	C[5,3x6]-4:C[5,5]-4:C[6,6]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5,6,6]C[5,3x6]C[6,6])(N[5]C[5,6a]H)(H)	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,5]C[5,5]N[5]H)(C[6,6]C[3x6]O)	N[5](C[5,5]N[5,6,6]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5,6,6]C[5,3x6]C[6,6])(N[5]C[5,6a]H)(H){1|H<1>,1|O<1>,1|O<2>,1|S<2>,3|C<4>,4|C<3>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,5]C[5,5]N[5]H)(C[6,6]C[3x6]O){1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,5]N[5,6,6]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,3|C<3>,3|C<4>}	112.1925	1.529	2	112.1925	2.339	2	112.3935	0.974	4	112.3935	0.974	4	112.3935	0.974	4	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5,6,6]	N[5]	4:3:3:1:	4:4:3:	4:3:1:	C[5,5]-4:N[5,6,6]-3:N[5]-3:H-1:	C[5,3x6]-4:C[5,5]-4:C[6,6]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5](C[5,5]C[5,6a]C[5a]C[5])(N[5,6,6]C[5,3x6]C[6,6])(N[5]C[5,6a]H)(H)	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,5]C[5,5]N[5]H)(C[6,6]C[3x6]O)	N[5](C[5,5]N[5,6,6]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](C[5,5]C[5,6a]C[5a]C[5])(N[5,6,6]C[5,3x6]C[6,6])(N[5]C[5,6a]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,1|S<2>,5|C<3>}	N[5,6,6](C[5,3x6]C[6,6]S[6,6]C[5])(C[5,5]C[5,5]N[5]H)(C[6,6]C[3x6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|H<1>,3|C<3>}	N[5](C[5,5]N[5,6,6]C[5,5]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<4>,4|C<3>}	112.5945	0.650	2	112.5945	0.422	2	112.3935	0.974	4	112.3935	0.974	4	112.3935	0.974	4	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5,6]	N[5]	4:3:3:1:	4:3:3:	4:3:1:	C[5,5]-4:N[5,6]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6]-3:C[6]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5](C[5,5]C[5,6a]C[5a]C[5])(N[5,6]C[5,6]C[6])(N[5]C[5,6a]H)(H)	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6]O)	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](C[5,5]C[5,6a]C[5a]C[5])(N[5,6]C[5,6]C[6])(N[5]C[5,6a]H)(H){1|H<1>,1|O<1>,6|C<3>}	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6]O){1|N<3>,2|H<1>,2|O<1>,3|C<3>}	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,6|C<3>}	112.2290	0.000	1	112.2290	0.000	1	112.2290	0.000	1	112.2290	0.000	1	112.6065	0.285	2	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5,6]	N[5]	4:3:3:1:	4:4:3:	4:3:4:	C[5,5]-4:N[5,6]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6]-4:C[6]-3:	C[5,5]-4:C[5,6a]-3:S-4:	C[5,5](C[5,5]C[5,6a]C[5a]C[5])(N[5,6]C[5,6]C[6])(N[5]C[5,6a]S)(H)	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]O)(C[6]C[6]O)	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5a]C[5])(N[5,6]C[5,6]C[6])(N[5]C[5,6a]S)(H){1|C<4>,1|H<1>,1|O<1>,2|O<2>,5|C<3>}	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]O)(C[6]C[6]O){1|N<3>,1|O<1>,1|S<4>,2|H<1>,2|O<2>,3|C<3>}	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	112.9840	0.000	1	112.9840	0.000	1	112.9840	0.000	1	112.9840	0.000	1	112.6065	0.285	2	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:3:2:2:	4:3:2:	4:3:2:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](N[5]C[6a]N[5])2(S[5]C[5])2	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5])	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5])	C[5,5](N[5]C[6a]N[5])2(S[5]C[5])2{6|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,2|H<1>,5|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,2|H<1>,5|C<3>}	114.4640	0.000	1	114.4640	0.000	1	114.4640	0.000	1	114.4640	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:3:2:2:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(C[5]C[5]O)	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2{1|O<1>,6|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(C[5]C[5]O){1|N<2>,2|H<1>,5|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,6|C<3>}	113.7400	0.000	1	113.7400	0.000	1	113.7400	0.000	1	113.7400	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:3:3:3:	3:4:2:	4:3:4:	N[5]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:N-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(NC)	N[5](C[5,5]C[5]N[5]2)(C[5]N[5]S)(CCCH)	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C){1|C<4>,1|S<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(NC){1|H<1>,1|N<3>,1|S<1>,2|C<4>,3|C<3>}	N[5](C[5,5]C[5]N[5]2)(C[5]N[5]S)(CCCH){1|N<2>,1|S<1>,2|C<3>,2|C<4>}	112.5590	0.000	1	112.5590	0.000	1	112.5590	0.000	1	112.5590	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:3:3:3:	3:4:4:	4:3:4:	N[5]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(CCHH)	N[5](C[5,5]C[5]N[5]2)(C[5]N[5]S)(CCCH)	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C){1|C<4>,1|S<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<1>,3|C<3>}	N[5](C[5,5]C[5]N[5]2)(C[5]N[5]S)(CCCH){1|N<2>,1|S<1>,2|C<3>,2|C<4>}	114.6300	0.000	1	114.6300	0.000	1	114.6300	0.000	1	114.6300	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:3:4:3:	4:3:3:	4:3:1:	C[5,6a]-3:N[5]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]HH)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]C[5]HH)(N[5]C[5]H){1|H<1>,2|O<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]O){5|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(H){2|H<1>,5|C<3>}	112.3660	0.000	1	112.3660	0.000	1	112.3660	0.000	1	112.3660	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:4:3:1:	4:3:3:	4:3:1:	N[5]-3:C[5,5]-4:N[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[5]C[6a]C[5])(C[5,5]N[5]2C)(N[5]C[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]N[5]S)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]S)(H)	C[5,5](N[5]C[6a]C[5])(C[5,5]N[5]2C)(N[5]C[5]H)(H){1|H<1>,2|S<1>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]N[5]S){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]S)(H){1|C<4>,1|N<3>,3|C<3>}	112.8940	0.000	1	112.8940	0.000	1	112.8940	0.000	1	112.8940	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:4:3:2:	4:3:3:	4:4:3:	N[5]-3:C[5]-4:N[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(N[5]C[5]C)(O[5]C[5])	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]O)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HO)(CCO)	C[5,5](N[5]C[6a]C[5])(C[5]C[5]HH)(N[5]C[5]C)(O[5]C[5]){1|O<1>,1|O<2>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HO)(CCO){1|C<4>,2|H<1>,4|C<3>}	112.0080	0.000	1	112.0080	0.000	1	112.0080	0.000	1	112.0080	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:4:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[5]-4:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]BrH)(N[5]C[6a]C[5])(N[5]C[5,6a]C)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]BrH)(N[5]C[6a]C[5])(N[5]C[5,6a]C){1|H<1>,1|O<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|Br<1>,3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO){1|Br<1>,2|H<1>,6|C<3>}	111.2087	0.870	4	111.2087	0.758	4	111.2087	0.758	4	111.2087	0.758	4	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:4:3:3:	4:3:3:	4:3:4:	C[5,6a]-3:C[5]-4:N[5]-3:N[5]-3:	C[5,5]-4:C[5,6a]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]BrH)(N[5]C[5,6a]C)(N[5]C[5]C)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(CC[6a]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]BrH)(N[5]C[5,6a]C)(N[5]C[5]C){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(CCO){1|Br<1>,1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(CC[6a]HH){1|Br<1>,1|H<1>,5|C<3>}	111.5310	0.000	1	111.5310	0.000	1	111.5310	0.000	1	111.5310	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:4:3:4:	4:3:3:	4:3:1:	N[5]-3:C[5,5]-4:N[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](N[5]C[6a]C[5])(C[5,5]N[5]2H)(N[5]C[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]C)(C[6a]C[6a]2)(C[5]N[5]S)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(H)	C[5,5](N[5]C[6a]C[5])(C[5,5]N[5]2H)(N[5]C[5]H)(CH3){1|H<1>,2|S<1>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[6a]C[6a]2)(C[5]N[5]S){1|N<3>,3|C<3>,5|H<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(H){1|H<1>,1|N<3>,3|C<3>}	111.9400	0.000	1	111.9400	0.000	1	111.9400	0.000	1	111.9400	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|C<4>,2|C<3>,3|H<1>}	114.4140	0.000	1	114.4140	0.000	1	113.6697	0.873	3	113.6697	0.873	3	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	112.6210	0.000	1	112.6210	0.000	1	113.6697	0.873	3	113.6697	0.873	3	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){1|N<2>,2|C<3>,3|H<1>}	113.9740	0.000	1	113.9740	0.000	1	113.6697	0.873	3	113.6697	0.873	3	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,1|N<3>,1|S<4>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	116.1050	0.000	1	116.1050	0.000	1	116.1050	0.000	1	116.1050	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:2:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:N-2:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]N)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(NO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]N)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(NO){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	113.5800	0.653	2	113.5800	0.427	2	113.5800	0.427	2	113.5800	0.427	2	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:3:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|C<4>,2|H<1>,3|C<3>}	112.8640	0.000	1	112.8640	0.000	1	112.5342	0.685	5	112.5342	0.685	5	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:3:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]C)(N[5]C[5]C)(H){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|Br<1>,1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|Br<1>,2|H<1>,3|C<3>}	113.5730	0.000	1	113.5730	0.000	1	112.5342	0.685	5	112.5342	0.685	5	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:3:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){1|C<4>,2|H<1>,3|C<3>}	111.3430	0.000	1	111.3430	0.000	1	112.5342	0.685	5	112.5342	0.685	5	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:3:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){3|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){2|H<1>,4|C<3>}	112.6870	0.000	1	112.6870	0.000	1	112.5342	0.685	5	112.5342	0.685	5	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:3:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){2|H<1>,4|C<3>}	112.2040	0.000	1	112.2040	0.000	1	112.5342	0.685	5	112.5342	0.685	5	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,3|H<1>}	114.2210	0.000	1	114.2210	0.000	1	114.2210	0.000	1	114.2210	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:1:	4:3:1:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]H)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]N)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]N)(H)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]H)2(H){1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]N)(H){1|C<3>,1|N<3>,3|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]N)(H){1|C<3>,1|N<3>,3|H<1>}	113.5230	0.414	2	113.5230	0.172	2	113.5230	0.172	2	113.5230	0.172	2	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:1:	4:3:4:	C[5,5,6]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5]-4:C[5]-3:S-4:	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5,6a]C[5,6a]C[6a])(H)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(SC[6a]OO)	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]H)(N[5]C[5]S)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|S<4>,2|C<4>,3|C<3>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	113.8460	0.000	1	113.8460	0.000	1	113.8460	0.000	1	113.8460	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	3:4:1:	C[3x5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C[6]-4:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]C[6])(H)	N[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]O)(C[6]C[6]2H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)(H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]C[6])(H){1|N<3>,1|O<1>,3|C<3>,3|C<4>,3|H<1>}	N[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]O)(C[6]C[6]2H){1|N<3>,3|C<3>,3|C<4>,5|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)(H){1|H<1>,3|C<3>,3|C<4>}	111.8230	0.000	1	111.8230	0.000	1	111.8230	0.000	1	111.8230	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.6063	1.389	4	114.6063	1.929	4	114.6063	1.929	4	114.6063	1.929	4	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:C-4:	C[5,5]-4:C[5]-3:S-4:	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5,6a]C[5,6a]C[6a])(CH3)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(SC[6a]OO)	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5,6a]C[5,6a]C[6a])(CH3){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]H)(SC[6a]OO){2|C<3>,3|C<4>}	110.9140	0.000	1	110.9140	0.000	1	110.9140	0.000	1	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5,6]N[5,6]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CHHO)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CHHO)	C[5,5](C[5,5,6]N[5,6]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CHHO){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CHHO){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	115.5580	0.000	1	115.5580	0.000	1	114.9903	0.432	3	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5,6]N[5,6]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CN[5]HH)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CN[5]HH)	C[5,5](C[5,5,6]N[5,6]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.7065	0.617	2	114.7065	0.381	2	114.9903	0.432	3	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]Ir)(CCHH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]Ir)(CCHH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|Ir<4>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]Ir)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]Ir)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	113.2855	0.993	2	113.2855	0.987	2	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]N)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){1|N<3>,1|O<1>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]N)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.2365	0.199	2	114.2365	0.039	2	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CCHH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.0875	0.296	2	114.0875	0.088	2	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[5a]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[5a]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.2920	0.095	2	114.2920	0.009	2	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){1|H<1>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	114.6520	0.000	1	114.6520	0.000	1	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.8247	0.521	10	114.8247	0.271	10	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){1|C<3>,1|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	114.8937	0.367	4	114.7074	0.808	567	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){1|O<1>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.3844	0.912	29	114.7074	0.808	567	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.7441	0.885	522	114.7074	0.808	567	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<2>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	113.8323	1.070	12	114.7074	0.808	567	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[6]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[6]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[6]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[6]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	115.4153	0.316	4	115.4153	0.100	4	114.7042	0.796	590	114.6993	0.817	594	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:2:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:O-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2O)(N[5]C[5]C)2(OH)	N[5](C[5,5]C[5,5]N[5]O)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]O)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2O)(N[5]C[5]C)2(OH){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]O)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]O)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	114.8015	0.663	2	114.8015	0.439	2	114.8015	0.439	2	114.8015	0.439	2	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5,6]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5,6]N[5,6]2C[6a])(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]O)(H)	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]O)(H)	C[5,5](C[5,5,6]N[5,6]2C[6a])(C[6a]C[6a]2)(N[5]C[5]H)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	112.6280	0.000	1	112.6280	0.000	1	113.0450	0.348	2	113.7120	1.205	26	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5,6]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5,6]N[5,6]2C[6a])(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]S)(H)	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]S)(H)	C[5,5](C[5,5,6]N[5,6]2C[6a])(C[6a]C[6a]2)(N[5]C[5]H)2{2|C<4>,2|H<1>,2|S<1>,4|C<3>}	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]S)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]S)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	113.4620	0.000	1	113.4620	0.000	1	113.0450	0.348	2	113.7120	1.205	26	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5,6]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]H)2(COO)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(H)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(H)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]H)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	114.2400	0.000	1	114.2400	0.000	1	114.2400	0.000	1	113.7120	1.205	26	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2{1|O<1>,1|O<2>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	112.2460	0.716	2	112.7907	0.266	12	112.7907	0.266	12	113.7120	1.205	26	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	112.9666	0.465	8	112.7907	0.266	12	112.7907	0.266	12	113.7120	1.205	26	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	112.6315	0.059	2	112.7907	0.266	12	112.7907	0.266	12	113.7120	1.205	26	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]H)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(H)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]H)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	114.7966	0.583	9	114.7966	0.340	9	114.7966	0.340	9	113.7120	1.205	26	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5]-4:N[5]-3:N[5]-3:N-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]N[5]2N)(N[5]C[5]H)2(NHH)	N[5](C[5,5]C[5,5]N[5]N)(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]N[5]N)(C[5]N[5]O)(H)	C[5,5](C[5,5]N[5]2N)(N[5]C[5]H)2(NHH){2|H<1>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]N)(C[5]N[5]O)(H){1|C<3>,2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]N)(C[5]N[5]O)(H){1|C<3>,2|H<1>,2|N<3>}	114.7620	0.044	2	114.7620	0.002	2	114.7620	0.002	2	113.7120	1.205	26	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	114.2760	0.000	1	114.2760	0.000	1	114.2760	0.000	1	113.5335	0.711	37	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	113.4684	0.256	8	113.4684	0.066	8	113.1958	0.472	22	113.5335	0.711	37	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	112.5158	0.996	6	112.5158	0.993	6	113.1958	0.472	22	113.5335	0.711	37	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|N<3>,2|C<4>,4|C<3>}	113.3250	0.143	2	113.3513	0.100	6	113.1958	0.472	22	113.5335	0.711	37	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	113.3645	0.398	4	113.3513	0.100	6	113.1958	0.472	22	113.5335	0.711	37	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<4>,4|C<3>}	113.6790	0.133	2	113.6790	0.018	2	113.1958	0.472	22	113.5335	0.711	37	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	113.8405	0.697	6	113.6341	0.469	10	114.0112	0.725	14	113.5335	0.711	37	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|H<1>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	113.3245	0.619	4	113.6341	0.469	10	114.0112	0.725	14	113.5335	0.711	37	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<3>,2|C<4>}	114.9540	0.280	4	114.9540	0.078	4	114.0112	0.725	14	113.5335	0.711	37	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:4:	3:4:3:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(N[5]C[5]C)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CCO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(N[5]C[5]C)(CH3){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CCO){1|F<1>,1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(COO){1|F<1>,2|H<1>,3|C<3>}	110.9570	0.000	1	110.9570	0.000	1	110.9570	0.000	1	110.9570	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:4:	4:3:3:	4:3:3:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|S<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO){1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CCO){1|N<3>,2|C<3>,2|C<4>}	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:4:	4:3:4:	4:3:3:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]H)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]H){1|C<3>,1|N<3>,3|C<4>}	113.1615	0.788	2	113.1615	0.622	2	113.1615	0.622	2	113.1615	0.622	2	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:4:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){1|C<3>,1|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<3>,2|C<4>}	113.4200	0.502	2	112.7580	0.543	102	112.7563	0.538	103	112.7563	0.538	103	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:4:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){1|O<1>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,3|C<4>}	112.7413	0.620	13	112.7580	0.543	102	112.7563	0.538	103	112.7563	0.538	103	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:4:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,3|C<4>}	112.7453	0.756	87	112.7580	0.543	102	112.7563	0.538	103	112.7563	0.538	103	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:4:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CH3)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CH3)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<3>,2|S<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CH3){1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]S)(CH3){1|N<3>,2|C<3>,2|C<4>}	112.5830	0.000	1	112.5830	0.000	1	112.7563	0.538	103	112.7563	0.538	103	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:4:3:3:	4:3:1:	4:3:1:	C[5]-4:C[5]-4:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5]O[5]CH)(C[5]O[5]HH)(N[5]C[5]H)2	N[5](C[5,5]C[5]2N[5])(C[5]O[5]S)(H)	N[5](C[5,5]C[5]2N[5])(C[5]O[5]S)(H)	C[5,5](C[5]O[5]CH)(C[5]O[5]HH)(N[5]C[5]H)2{2|S<1>}	N[5](C[5,5]C[5]2N[5])(C[5]O[5]S)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5](C[5,5]C[5]2N[5])(C[5]O[5]S)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	111.4490	0.000	1	111.4490	0.000	1	111.4490	0.000	1	111.4490	0.000	1	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:4:3:3:	4:4:3:	4:3:1:	C[5]-4:C[5]-4:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5]C[5]HH)(C[5]O[5]CH)(N[5]C[5]C)(N[5]C[5]H)	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]O)	N[5](C[5,5]C[5]2N[5])(C[5]O[5]O)(H)	C[5,5](C[5]C[5]HH)(C[5]O[5]CH)(N[5]C[5]C)(N[5]C[5]H){1|O<1>,4|H<1>}	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	N[5](C[5,5]C[5]2N[5])(C[5]O[5]O)(H){1|C<3>,3|C<4>,3|H<1>}	112.3165	0.216	2	112.3165	0.047	2	112.3165	0.047	2	112.3165	0.047	2	114.2765	1.393	802	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5]	3:4:3:1:	4:3:3:	4:3:4:	N[5,6]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6](N[5,6]C[5,6]C[5])(C[5,6]N[5]N[6]H)(N[5]C[5]C)(H)	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O)	N[5](C[5,6]C[5,6]N[5,6]H)(C[5]N[5]O)(CH3)	C[5,6](N[5,6]C[5,6]C[5])(C[5,6]N[5]N[6]H)(N[5]C[5]C)(H){1|H<1>,1|N<2>,1|S<2>,2|C<4>,2|O<1>}	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O){1|C<3>,1|H<1>,2|N<3>,3|C<4>}	N[5](C[5,6]C[5,6]N[5,6]H)(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	110.9170	0.000	1	110.9170	0.000	1	111.1410	0.100	2	111.1410	0.100	2	111.1410	0.100	2	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5]	3:4:3:1:	4:3:3:	4:3:4:	N[5,6]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6](N[5,6]C[5,6]C[5])(C[5,6]N[5]N[6]H)(N[5]C[5]C)(H)	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5]O)	N[5](C[5,6]C[5,6]N[5,6]H)(C[5]N[5]O)(CCHH)	C[5,6](N[5,6]C[5,6]C[5])(C[5,6]N[5]N[6]H)(N[5]C[5]C)(H){1|H<1>,1|N<2>,1|S<2>,2|C<4>,2|O<1>}	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5]O){1|C<3>,1|C<4>,2|N<3>,3|H<1>}	N[5](C[5,6]C[5,6]N[5,6]H)(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	111.3650	0.000	1	111.3650	0.000	1	111.1410	0.100	2	111.1410	0.100	2	111.1410	0.100	2	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5]	N[5,5]	N[5]	3:4:3:1:	3:4:4:	4:3:3:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-3:C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(N[5]C[5]2)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]N[5]H)	N[5](C[5]N[5,5]C[5]H)(C[5]C[5]O)2	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(N[5]C[5]2)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]N[5]H){1|Cl<1>,2|H<1>,2|N<2>,5|C<3>}	N[5](C[5]N[5,5]C[5]H)(C[5]C[5]O)2{1|C<3>,2|C<4>,6|H<1>}	111.9530	0.000	1	111.9530	0.000	1	111.9530	0.000	1	111.9530	0.000	1	111.9530	0.000	1	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP2	C[5]	N[5,6]	N[5]	3:4:3:1:	3:4:4:	4:3:3:	N[5,6]-3:C[5]-4:N[5]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5]-4:C[5]-3:C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(N[5]C[5]2)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]N[5]H)	N[5](C[5]N[5,6]C[5]H)(C[5]C[5,6a]O)2	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(N[5]C[5]2)(H){1|H<1>,2|O<1>,7|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]N[5]H){4|H<1>,7|C<3>}	N[5](C[5]N[5,6]C[5]H)(C[5]C[5,6a]O)2{2|C<4>,2|H<1>,3|C<3>}	114.2770	0.000	1	114.2770	0.000	1	114.2770	0.000	1	114.2770	0.000	1	114.2770	0.000	1	114.0853	1.683	924
474	542	542	0:SP3_SP2_SP3	C[3x5,6]	N[5]	N[5,5]	4:4:3:3:	4:3:3:	4:4:4:	C[5,5,6]-4:C[5,6]-4:N[5]-3:N[5,5]-3:	C[3x5,6]-4:C[5,6a]-3:C-3:	C[3x5,6]-4:C[5]-4:C[5]-4:	C[3x5,6](C[5,5,6]C[5,6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5]C[5,6a]C)(N[5,5]C[5]2)	N[5](C[3x5,6]C[5,5,6]C[5,6]N[5,5])(C[5,6a]C[5,6a]C[6a])(COO)	N[5,5](C[3x5,6]C[5,5,6]C[5,6]N[5])(C[5]C[5]HH)2	C[3x5,6](C[5,5,6]C[5,6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5]C[5,6a]C)(N[5,5]C[5]2){1|O<2>,4|C<3>,8|H<1>}	N[5](C[3x5,6]C[5,5,6]C[5,6]N[5,5])(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>,4|C<4>}	N[5,5](C[3x5,6]C[5,5,6]C[5,6]N[5])(C[5]C[5]HH)2{1|C<4>,3|H<1>,5|C<3>}	110.7040	0.000	1	110.7040	0.000	1	110.7040	0.000	1	110.7040	0.000	1	110.7040	0.000	1	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[3x5]	N[5]	N[5,5]	4:3:3:3:	4:3:4:	3:3:4:	C[5,5]-4:N[5,5]-3:N[5]-3:N[5]-3:	C[3x5]-4:C[5,6a]-3:S-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:	C[3x5](C[5,5]C[5,6a]2O)(N[5,5]C[5,6a]2)(N[5]C[5,6a]S)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	N[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]N[5]2)	C[3x5](C[5,5]C[5,6a]2O)(N[5,5]C[5,6a]2)(N[5]C[5,6a]S)2{6|C<3>}	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,1|S<4>,6|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]N[5]2){1|O<2>,2|H<1>,2|S<4>,6|C<3>}	112.4680	0.000	1	112.4680	0.000	1	112.4680	0.000	1	112.4680	0.000	1	112.4680	0.000	1	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[3x5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:N[5,5]-3:N[5]-3:N[5]-3:	C[3x5]-4:C[5,6a]-3:S-4:	C[3x5]-4:C[5,6a]-3:S-4:	C[3x5](C[5,5]C[5,6a]2O)(N[5,5]C[5,6a]2)(N[5]C[5,6a]S)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[3x5](C[5,5]C[5,6a]2O)(N[5,5]C[5,6a]2)(N[5]C[5,6a]S)2{6|C<3>}	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,1|S<4>,6|C<3>}	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,1|S<4>,6|C<3>}	113.3160	0.000	1	113.3160	0.000	1	113.3160	0.000	1	113.3160	0.000	1	113.3160	0.000	1	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	N[5,6]	3:3:3:4:	4:3:3:	4:4:3:	C[5,5]-3:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){2|C<3>,2|C<4>,2|O<1>,7|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){3|H<1>,4|C<3>,4|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){3|C<3>,3|C<4>,3|H<1>}	118.8370	0.000	1	118.8370	0.000	1	118.8370	0.000	1	118.8370	0.000	1	109.9929	11.383	16	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	N[5,6]	3:3:3:4:	4:3:4:	4:4:3:	C[5,5]-3:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-4:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){1|O<1>,2|C<3>,2|C<4>,9|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH){3|H<1>,4|C<3>,4|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,3|H<1>,4|C<4>}	117.0320	0.000	1	117.0320	0.000	1	117.0320	0.000	1	117.0320	0.000	1	109.9929	11.383	16	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:3:3:	4:4:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5]H)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5,6,6](C[5,5]C[5,6a]C[5]H)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){1|O<2>,2|C<3>,2|C<4>,2|O<1>,7|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){3|C<3>,4|H<1>,5|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	108.4180	0.404	4	108.6577	0.171	7	108.6731	0.143	12	108.6731	0.143	12	109.9929	11.383	16	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:3:3:	4:4:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5]H)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5,6,6](C[5,5]C[5,6a]C[5]H)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){2|C<3>,2|C<4>,2|O<1>,8|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){3|C<3>,4|H<1>,5|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){3|C<3>,3|C<4>,5|H<1>}	108.9773	0.042	3	108.6577	0.171	7	108.6731	0.143	12	108.6731	0.143	12	109.9929	11.383	16	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:3:3:	4:4:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5,6,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){2|C<3>,2|C<4>,2|O<1>,8|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|O<2>,3|C<3>,3|H<1>,5|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	108.6946	0.368	5	108.6946	0.135	5	108.6731	0.143	12	108.6731	0.143	12	109.9929	11.383	16	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:3:3:	4:4:4:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[5]-4:C[6]-4:	C[5,5,6,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5]C[5]HH)(C[6]C[6]HH)	C[5,5,6,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){10|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|O<2>,2|C<3>,3|H<1>,6|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5]C[5]HH)(C[6]C[6]HH){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	106.7690	0.000	1	106.7690	0.000	1	106.7690	0.000	1	106.7690	0.000	1	109.9929	11.383	16	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:4:3:	4:3:3:	4:4:4:	C[5,5]-4:N[5,6]-3:C[6,6]-4:N[5,6]-3:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6,6]-4:C[5]-4:C[6]-4:	C[5,5,6,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(C[6,6]C[6,6]CH)(N[5,6]C[5]C[6])	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5]C[5]HH)(C[6]C[6]HH)	C[5,5,6,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(C[6,6]C[6,6]CH)(N[5,6]C[5]C[6]){1|O<1>,2|C<3>,2|C<4>,7|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){2|O<2>,3|C<3>,3|H<1>,4|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5]C[5]HH)(C[6]C[6]HH){1|O<2>,2|C<4>,4|C<3>,4|H<1>}	113.1720	0.000	1	113.1720	0.000	1	113.1720	0.000	1	113.1720	0.000	1	109.9929	11.383	16	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6,6]	N[5]	N[5,6]	4:4:3:3:	4:3:3:	4:4:4:	C[5,5,6]-4:C[6,6]-4:N[5,6]-3:N[5]-3:	C[5,5,6,6]-4:C[5,6a]-3:C-3:	C[5,5,6,6]-4:C[5]-4:C[6]-4:	C[5,5,6,6](C[5,5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(N[5]C[5,6a]C)	N[5](C[5,5,6,6]C[5,5,6]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(COO)	N[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)	C[5,5,6,6](C[5,5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]HH)(N[5,6]C[5]C[6])(N[5]C[5,6a]C){1|C<4>,1|O<2>,3|C<3>,8|H<1>}	N[5](C[5,5,6,6]C[5,5,6]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(COO){2|C<3>,3|H<1>,5|C<4>}	N[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]C[6]HH){2|C<4>,4|C<3>,4|H<1>}	111.6740	0.000	1	111.6740	0.000	1	111.6740	0.000	1	111.6740	0.000	1	111.6740	0.000	1	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5]	4:3:3:3:	4:3:3:	4:3:2:	C[5,6]-4:N[5,6]-3:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:C[6]-3:	C[5,5,6]-4:C[5,6a]-3:O-2:	C[5,5,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5]C[6])(N[5]C[5,6a]O)(N[5]C[5]H)	N[5,6](C[5,5,6]C[5,6]N[5]2)(C[5]C[5]C)(C[6]C[6]O)	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(OC)	C[5,5,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5]C[6])(N[5]C[5,6a]O)(N[5]C[5]H){1|H<1>,2|O<1>,4|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5]2)(C[5]C[5]C)(C[6]C[6]O){1|C<4>,1|H<1>,1|O<1>,2|O<2>,3|C<3>}	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(OC){1|C<4>,2|H<1>,6|C<3>}	110.3880	0.000	1	110.3880	0.000	1	110.3880	0.000	1	110.3880	0.000	1	110.3880	0.000	1	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5,6]-4:C[6,6a]-3:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6](C[5,5,6]C[6,6a]N[5]2)(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)2	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H)	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H)	C[5,5,6](C[5,5,6]C[6,6a]N[5]2)(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)2{1|N<2>,2|O<1>,3|C<3>,3|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	113.6833	0.136	3	113.6833	0.019	3	113.6833	0.019	3	113.6833	0.019	3	112.7611	1.082	7	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6]	N[5]	N[5]	4:3:3:3:	4:3:2:	4:3:1:	C[5,6]-4:N[5,6]-3:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:O-2:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5]C[6])(N[5]C[5,6a]O)(N[5]C[5]H)	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(OC)	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5]C[5]O)(H)	C[5,5,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5]C[6])(N[5]C[5,6a]O)(N[5]C[5]H){1|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(OC){1|C<4>,2|H<1>,6|C<3>}	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5]C[5]O)(H){1|C<4>,1|O<2>,5|C<3>}	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	112.7611	1.082	7	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6]	N[5]	N[5]	4:3:4:3:	4:3:3:	4:4:3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(CCO)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){2|C<3>,2|C<4>,7|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|H<1>,4|C<4>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(CCO){2|C<4>,3|C<3>,4|H<1>}	111.3110	0.000	1	111.3110	0.000	1	112.1760	1.496	2	112.1760	1.496	2	112.7611	1.082	7	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6]	N[5]	N[5]	4:3:4:3:	4:3:3:	4:4:3:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C-3:	C[5,5,6]-4:C[5]-4:C-3:	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,2|C<3>,8|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(COO){3|C<3>,3|H<1>,4|C<4>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(COO){2|C<4>,3|C<3>,4|H<1>}	113.0410	0.000	1	113.0410	0.000	1	112.1760	1.496	2	112.1760	1.496	2	112.7611	1.082	7	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5,6]	N[5]	N[5]	4:4:3:3:	4:3:4:	4:3:4:	C[5,5,6,6]-4:C[6]-4:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6](C[5,5,6,6]N[5,6]2C[6])(C[6]C[6]HH)(N[5]C[5]C)2	N[5](C[5,5,6]C[5,5,6,6]C[6]N[5])(C[5]N[5,6]O)(CC[6a]HH)	N[5](C[5,5,6]C[5,5,6,6]C[6]N[5])(C[5]N[5,6]O)(CC[6a]HH)	C[5,5,6](C[5,5,6,6]N[5,6]2C[6])(C[6]C[6]HH)(N[5]C[5]C)2{2|O<1>,3|C<4>,4|H<1>}	N[5](C[5,5,6]C[5,5,6,6]C[6]N[5])(C[5]N[5,6]O)(CC[6a]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	N[5](C[5,5,6]C[5,5,6,6]C[6]N[5])(C[5]N[5,6]O)(CC[6a]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	111.4910	0.000	1	111.4910	0.000	1	111.4910	0.000	1	111.4910	0.000	1	112.7611	1.082	7	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5,5]	N[5]	4:3:3:1:	4:3:4:	4:3:1:	C[3x5]-4:N[5,5]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:C[5,5]-4:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5,5]C[5,6a]C[5,5])(N[5]C[5,6a]H)(H)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)	N[5](C[5,5]C[3x5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5,5]C[5,6a]C[5,5])(N[5]C[5,6a]H)(H){1|C<4>,1|N<2>,2|H<1>,6|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H){1|C<4>,1|N<2>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5,5]C[3x5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<4>,4|C<3>}	114.1830	0.000	1	114.4125	0.105	2	114.4125	0.105	2	114.4125	0.105	2	114.4125	0.105	2	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5,5]	N[5]	4:3:3:1:	4:3:4:	4:3:1:	C[3x5]-4:N[5,5]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:C[5,5]-4:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5,5]C[5,6a]C[5,5])(N[5]C[5,6a]H)(H)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)	N[5](C[5,5]C[3x5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5,5]C[5,6a]C[5,5])(N[5]C[5,6a]H)(H){1|N<2>,2|C<4>,2|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H){1|C<4>,1|N<2>,2|F<1>,2|H<1>,6|C<3>}	N[5](C[5,5]C[3x5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<4>,4|C<3>}	114.6420	0.000	1	114.4125	0.105	2	114.4125	0.105	2	114.4125	0.105	2	114.4125	0.105	2	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5,6]	N[5]	4:3:3:1:	4:4:3:	4:3:1:	C[5,5]-4:N[5,6]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6]-4:C[6]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5,6]C[5,6]C[6])(N[5]C[5,6a]H)(H)	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]H)(C[6]C[6]O)	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5,6]C[5,6]C[6])(N[5]C[5,6a]H)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]H)(C[6]C[6]O){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	113.9700	0.000	1	113.9700	0.000	1	113.0610	1.653	2	113.0610	1.653	2	113.0610	1.653	2	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5,6]	N[5]	4:3:3:1:	4:4:3:	4:3:1:	C[5,5]-4:N[5,6]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6]-4:C[6]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5](C[5,5]C[5,6a]C[5a]C[5])(N[5,6]C[5,6]C[6])(N[5]C[5,6a]H)(H)	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]S)(C[6]C[6]O)	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](C[5,5]C[5,6a]C[5a]C[5])(N[5,6]C[5,6]C[6])(N[5]C[5,6a]H)(H){1|C<4>,1|O<1>,1|S<2>,2|H<1>,5|C<3>}	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]S)(C[6]C[6]O){1|N<3>,1|O<1>,1|S<2>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<4>,4|C<3>}	112.1520	0.000	1	112.1520	0.000	1	113.0610	1.653	2	113.0610	1.653	2	113.0610	1.653	2	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	3:3:3:3:	4:3:3:	4:4:1:	C[5,6a]-3:C[5,6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:S[5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])2(N[5]C[6a]C[5])(N[5]S[5]H)	N[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5](C[5,5]C[5,6a]2N[5])(S[5]C[5,6a]OO)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])2(N[5]C[6a]C[5])(N[5]S[5]H){2|H<1>,3|O<1>,6|C<3>}	N[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|S<4>,3|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]2N[5])(S[5]C[5,6a]OO)(H){6|C<3>}	113.1630	0.000	1	113.1630	0.000	1	113.1630	0.000	1	113.1630	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CC[6a]HH)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,2|H<1>,3|C<3>}	113.6130	0.000	1	113.6130	0.000	1	113.6130	0.000	1	113.6130	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(COO){1|C<4>,2|C<3>,3|H<1>}	113.9580	0.000	1	113.9580	0.000	1	113.9580	0.000	1	113.9580	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]C)(H){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|I<1>,2|C<3>,4|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3){1|C<4>,2|C<3>,3|H<1>}	115.1440	0.000	1	115.1440	0.000	1	115.1440	0.000	1	113.6630	3.757	6	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]S)(H){2|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	112.1735	0.156	2	112.1735	0.024	2	113.3668	4.038	5	113.6630	3.757	6	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	115.2270	0.000	1	115.2270	0.000	1	113.3668	4.038	5	113.6630	3.757	6	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,1|N<3>,1|S<4>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	115.8300	0.000	1	115.8300	0.000	1	113.3668	4.038	5	113.6630	3.757	6	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,1|N<3>,1|S<4>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	111.4300	0.000	1	111.4300	0.000	1	113.3668	4.038	5	113.6630	3.757	6	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:3:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:N[5,6]-3:S-4:	C[5,5](C[5,5]C[5,6a]C[5,6]N)(N[5]C[5,6a]C)(N[5]N[5,6]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(N[5,6]C[5,6]C[6])(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5,6]N)(N[5]C[5,6a]C)(N[5]N[5,6]S)(H){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|C<4>,1|H<1>,1|S<4>,2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(N[5,6]C[5,6]C[6])(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	112.3680	0.000	1	112.3680	0.000	1	112.3680	0.000	1	112.3680	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:3:	4:4:1:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]H)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5]C)(H)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]H)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5]C)(H){2|H<1>,6|C<3>}	116.5950	0.216	4	116.5950	0.047	4	116.2578	0.444	6	116.2578	0.444	6	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:3:	4:4:1:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(N[5]C[5]H)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(H)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(N[5]C[5]H)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(H){3|C<3>,3|H<1>}	115.5835	0.846	2	115.5835	0.716	2	116.2578	0.444	6	116.2578	0.444	6	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:3:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(COO){1|H<1>,1|N<3>,1|S<4>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	111.3965	0.299	2	111.3965	0.089	2	111.3965	0.089	2	111.3965	0.089	2	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CH3){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	111.2020	0.000	1	111.2020	0.000	1	111.2020	0.000	1	111.2020	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO){2|C<3>,2|C<4>,2|H<1>}	112.3110	0.000	1	112.3110	0.000	1	112.3110	0.000	1	112.8270	0.533	2	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:N-3:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]N)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(NCH)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]N)(H){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(NCH){2|C<3>,2|C<4>,2|H<1>}	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1	112.8270	0.533	2	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,2|C<3>,4|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3){2|C<3>,2|C<4>,2|H<1>}	115.4120	0.321	2	115.4120	0.103	2	115.4120	0.103	2	112.6319	3.774	10	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5,5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]HH)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5,5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5,5]HH)(SCOO){2|C<4>,4|C<3>}	113.5850	0.000	1	113.5850	0.000	1	111.8244	2.305	7	112.6319	3.774	10	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	113.3255	0.561	2	113.3255	0.314	2	111.8244	2.305	7	112.6319	3.774	10	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	110.6720	0.000	1	110.6720	0.000	1	111.8244	2.305	7	112.6319	3.774	10	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	111.0030	0.000	1	111.0030	0.000	1	111.8244	2.305	7	112.6319	3.774	10	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CC[6a]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CC[6a]HH){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	110.4300	0.139	2	110.4300	0.019	2	111.8244	2.305	7	112.6319	3.774	10	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO){1|H<1>,1|N<3>,1|S<4>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|N<3>,1|S<4>,3|C<3>}	112.7240	0.000	1	112.7240	0.000	1	112.7240	0.000	1	112.6319	3.774	10	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:1:	4:3:3:	C[5,5,6]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5]-4:C[5]-3:C-3:	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]H)(N[5]C[5]C)(H)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5,6a]C[5,6a]C[6a])(H)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(COO)	C[5,5](C[5,5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]H)(N[5]C[5]C)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	114.4130	0.000	1	114.4130	0.000	1	114.4130	0.000	1	114.4130	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	113.9510	0.341	2	113.9510	0.116	2	114.4556	0.932	66	114.4556	0.932	66	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	115.3490	0.000	1	115.3490	0.000	1	114.4556	0.932	66	114.4556	0.932	66	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.7455	0.646	2	114.7455	0.417	2	114.4556	0.932	66	114.4556	0.932	66	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){1|O<1>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	115.8180	0.000	1	114.4480	0.976	61	114.4556	0.932	66	114.4556	0.932	66	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.4252	0.980	60	114.4480	0.976	61	114.4556	0.932	66	114.4556	0.932	66	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:4:3:	4:3:1:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]H)(N[5]C[5]N)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]H)(N[5]C[5]N)(H){1|O<1>,2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO){1|C<3>,2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H){1|C<4>,1|H<1>,3|N<3>}	113.1520	0.000	1	113.1520	0.000	1	113.1520	0.000	1	113.1520	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:4:3:	4:3:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-3:N-3:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]N)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(NOO)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]N)2(H){1|N<3>,1|O<1>,3|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO){1|C<3>,1|H<1>,3|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(NOO){1|C<4>,2|H<1>,2|N<3>}	111.2570	0.000	1	111.2570	0.000	1	111.2570	0.000	1	111.2570	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:4:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]YbO)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){1|Yb<9>,1|O<1>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]YbO)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|H<1>,1|N<3>,3|C<4>}	114.5300	0.563	2	114.5300	0.317	2	114.5300	0.317	2	114.5300	0.317	2	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	3:4:1:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(H)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O){1|O<2>,2|C<3>,3|H<1>}	116.3480	0.000	1	116.3480	0.000	1	116.3480	0.000	1	116.3480	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	112.8563	0.518	6	112.8563	0.269	6	112.8563	0.269	6	112.8563	0.269	6	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	113.4405	0.687	2	113.4405	0.471	2	112.3677	1.745	6	113.5590	1.400	20	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	111.1945	0.753	2	111.2380	0.289	3	112.3677	1.745	6	113.5590	1.400	20	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	111.3250	0.000	1	111.2380	0.289	3	112.3677	1.745	6	113.5590	1.400	20	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	113.6110	0.000	1	113.6110	0.000	1	112.3677	1.745	6	113.5590	1.400	20	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	114.0352	0.742	9	114.0696	0.439	14	114.0696	0.439	14	113.5590	1.400	20	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|H<1>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	114.1316	0.565	5	114.0696	0.439	14	114.0696	0.439	14	113.5590	1.400	20	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:4:	3:4:4:	3:4:1:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(N[5]C[5,6a]H)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(H)	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(N[5]C[5,6a]H)(CH3){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CH3){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(H){1|H<1>,2|C<4>,4|C<3>}	109.7820	0.000	1	109.7820	0.000	1	109.7820	0.000	1	109.7820	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	4:3:3:4:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){1|O<1>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,3|C<4>}	113.1390	0.000	1	113.1390	0.000	1	113.1390	0.000	1	113.1390	0.000	1	113.9552	2.156	131	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5]	N[5,5]	N[5]	3:4:3:1:	3:4:4:	4:3:3:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-3:C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(N[5]C[5]2)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]N[5]H)	N[5](C[5]N[5,5]C[5]H)(C[5]C[5,6a]O)2	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(N[5]C[5]2)(H){1|H<1>,1|N<3>,2|O<1>,6|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]N[5]H){1|Cl<1>,2|H<1>,2|N<2>,5|C<3>}	N[5](C[5]N[5,5]C[5]H)(C[5]C[5,6a]O)2{2|C<4>,2|H<1>,3|C<3>}	111.3840	0.000	1	111.3840	0.000	1	111.3845	0.000	2	111.3845	0.000	2	111.3845	0.000	2	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5]	N[5,5]	N[5]	3:4:3:1:	3:4:4:	4:3:3:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-3:C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(N[5]C[5]2)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]N[5]H)	N[5](C[5]N[5,5]C[5]H)(C[5]C[5]O)2	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(N[5]C[5]2)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]N[5]H){1|Cl<1>,2|H<1>,2|N<2>,5|C<3>}	N[5](C[5]N[5,5]C[5]H)(C[5]C[5]O)2{1|C<3>,2|C<4>,6|H<1>}	111.3850	0.000	1	111.3850	0.000	1	111.3845	0.000	2	111.3845	0.000	2	111.3845	0.000	2	113.4153	4.356	166
474	542	542	0:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:2:	4:3:3:	4:4:4:	C[6a]-3:N[5]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-3:C[5]-3:	C[5]-4:C[5]-4:S-4:	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]S)(O[5]C[5])	N[5](C[5]C[6a]N[5]O[5])(C[5]C[5]O)2	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]S)(O[5]C[5]){2|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]O[5])(C[5]C[5]O)2{1|C<4>,1|S<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO){7|C<3>}	113.3290	0.000	1	113.3290	0.000	1	113.3290	0.000	1	113.3290	0.000	1	113.3290	0.000	1	113.4153	4.356	166
474	542	542	0:SP3_SP3_SP3	C[3x5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:4:4:	C[3x5]-4:C[5]-3:N[5]-3:N[5]-3:	C[3x5]-4:C[5,6a]-3:H-1:	C[3x5]-4:C[5]-4:S-4:	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(N[5]C[5,6a]H)(N[5]C[5]S)	N[5](C[3x5]C[3x5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(H)	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO)	C[3x5](C[3x5]C[5,6a]C[5]2)(C[5]C[6a]C[5])(N[5]C[5,6a]H)(N[5]C[5]S){1|C<4>,4|C<3>,6|H<1>}	N[5](C[3x5]C[3x5]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|S<4>,3|C<4>,4|C<3>}	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	113.1920	0.000	1	113.1920	0.000	1	113.1920	0.000	1	113.1920	0.000	1	113.1920	0.000	1	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5,6,6]	N[5,6]	N[5,6]	3:3:3:4:	4:3:4:	4:4:3:	C[5,5]-3:N[5,6]-3:N[5,6]-3:C[6,6]-4:	C[5,5,6,6]-4:C[5,6a]-3:C[6]-4:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HO)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	C[5,5,6,6](C[5,5]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(N[5,6]C[5]C[6])(C[6,6]C[6]2C){1|O<1>,1|O<2>,2|C<3>,2|C<4>,8|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HO){3|H<1>,4|C<3>,4|C<4>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,3|H<1>,4|C<4>}	116.7720	0.000	1	116.7720	0.000	1	116.7720	0.000	1	116.7720	0.000	1	116.7720	0.000	1	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5]	3:4:3:3:	4:3:3:	4:3:4:	N[5,6]-3:C[5,6]-4:N[5,5]-3:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C)	N[5,6](C[5,5,6]C[5,6]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	N[5](C[5,5,6]C[5,6]N[5,5]N[5,6])(C[5]C[5]H)(CH3)	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C){1|C<4>,2|H<1>,6|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){1|C<4>,2|N<3>,3|H<1>,6|C<3>}	N[5](C[5,5,6]C[5,6]N[5,5]N[5,6])(C[5]C[5]H)(CH3){2|H<1>,2|N<3>,3|C<3>}	116.2610	0.498	2	116.2610	0.248	2	116.2610	0.248	2	116.2610	0.248	2	115.0843	4.278	3	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5]	4:4:3:3:	4:4:4:	4:3:1:	C[5,5]-4:C[6,6]-4:N[5,6]-3:N[5]-3:	C[5,5,6]-4:C[6]-4:C[5]-4:	C[5,5,6]-4:C[5,6a]-3:H-1:	C[5,5,6](C[5,5]C[5,6a]C[5]O)(C[6,6]C[6,6]C[6]H)(N[5,6]C[5]C[6])(N[5]C[5,6a]H)	N[5,6](C[5,5,6]C[5,5]C[6,6]N[5])(C[6]C[6,6]HH)(C[5]C[5]HH)	N[5](C[5,5,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(H)	C[5,5,6](C[5,5]C[5,6a]C[5]O)(C[6,6]C[6,6]C[6]H)(N[5,6]C[5]C[6])(N[5]C[5,6a]H){1|C<4>,3|C<3>,9|H<1>}	N[5,6](C[5,5,6]C[5,5]C[6,6]N[5])(C[6]C[6,6]HH)(C[5]C[5]HH){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	N[5](C[5,5,6]C[5,5]C[6,6]N[5,6])(C[5,6a]C[5,6a]C[6a])(H){1|O<2>,2|H<1>,3|C<3>,4|C<4>}	112.7310	0.000	1	112.7310	0.000	1	112.7310	0.000	1	112.7310	0.000	1	115.0843	4.278	3	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5,6]	N[5]	N[5]	4:3:4:3:	4:3:1:	4:4:4:	C[5,5,6]-4:N[5]-3:C[6]-4:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:H-1:	C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]H)(C[6]C[6]HH)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(H)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(CCHH)	C[5,5,6](C[5,5,6]C[5,6a]C[5]C[6])(N[5]C[5,6a]H)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,3|C<3>,7|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(H){2|C<3>,3|H<1>,5|C<4>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]HH)(CCHH){2|C<3>,2|C<4>,5|H<1>}	108.5180	0.000	1	108.5180	0.000	1	108.5180	0.000	1	108.5180	0.000	1	108.5180	0.000	1	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	4:3:3:1:	4:3:4:	4:3:1:	C[3x5]-4:N[5,5]-3:N[5]-3:H-1:	C[5,5]-4:C[5,6a]-3:C[5,5]-4:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5,5]C[5,6a]C[5,5])(N[5]C[5,6a]H)(H)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)	N[5](C[5,5]C[3x5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5,5]C[5,6a]C[5,5])(N[5]C[5,6a]H)(H){1|C<4>,1|N<2>,2|H<1>,6|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H){1|C<4>,1|N<2>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5,5]C[3x5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<4>,4|C<3>}	113.9800	0.000	1	113.9800	0.000	1	113.9800	0.000	1	113.9800	0.000	1	113.9800	0.000	1	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	3:3:3:2:	3:4:1:	4:3:2:	C[5]-3:N[5]-3:N[5]-3:O[5]-2:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-3:O-2:	C[5,5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(N[5]C[5]O)(O[5]C[5])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(H)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(OC)	C[5,5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(N[5]C[5]O)(O[5]C[5]){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(OC){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	114.7530	0.000	1	114.7530	0.000	1	114.7530	0.000	1	114.7530	0.000	1	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	3:3:3:2:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](N[5]C[5]C)3(O[5]C[5])	N[5](C[5,5]N[5]2O[5])(C[5]C[5]CH)(CC[6a]HH)	N[5](C[5,5]N[5]2O[5])(C[5]C[6a]C[5]H)(CH3)	C[5,5](N[5]C[5]C)3(O[5]C[5]){4|C<3>,4|H<1>}	N[5](C[5,5]N[5]2O[5])(C[5]C[5]CH)(CC[6a]HH){1|C<3>,1|H<1>,4|C<4>}	N[5](C[5,5]N[5]2O[5])(C[5]C[6a]C[5]H)(CH3){1|H<1>,3|C<3>,4|C<4>}	113.4585	4.058	2	113.4585	16.468	2	113.4585	16.468	2	113.4585	16.468	2	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	113.1530	0.000	1	113.9250	1.192	2	114.0403	0.636	3	114.0403	0.636	3	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	114.6970	0.000	1	113.9250	1.192	2	114.0403	0.636	3	114.0403	0.636	3	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:1:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(H){1|Br<1>,1|O<2>,1|S<4>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	114.2710	0.000	1	114.2710	0.000	1	114.0403	0.636	3	114.0403	0.636	3	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,2|C<3>,4|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3){2|C<3>,2|C<4>,2|H<1>}	115.2730	0.054	2	115.2730	0.003	2	114.7237	0.907	3	113.3891	2.127	12	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,2|C<3>,4|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CH3){3|C<3>,3|C<4>}	113.6250	0.000	1	113.6250	0.000	1	114.7237	0.907	3	113.3891	2.127	12	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	114.2275	0.633	2	114.2275	0.401	2	112.9958	2.039	8	113.3891	2.127	12	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(N[5]C[5]S)(H){2|C<3>,2|S<2>,5|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	115.1340	0.000	1	115.1340	0.000	1	112.9958	2.039	8	113.3891	2.127	12	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SCOO){1|H<1>,2|C<4>,3|C<3>}	113.0440	0.000	1	113.0440	0.000	1	112.9958	2.039	8	113.3891	2.127	12	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CH3){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,2|C<4>,3|C<3>}	111.9793	0.548	3	111.9793	0.300	3	112.9958	2.039	8	113.3891	2.127	12	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(N[5]C[5]S)(H){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	111.3950	0.000	1	111.3950	0.000	1	112.9958	2.039	8	113.3891	2.127	12	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	3:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]S)(N[5]C[5]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5,5](C[5,5]C[5,6a]C[5]Br)(N[5]C[5,6a]S)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(SC[6a]OO){1|Br<1>,1|H<1>,1|S<4>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|Br<1>,1|S<4>,2|C<3>,2|H<1>}	112.5320	0.000	1	112.5320	0.000	1	112.5320	0.000	1	113.3891	2.127	12	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.3935	0.679	4	114.3935	0.461	4	114.3935	0.461	4	114.3935	0.461	4	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:4:3:	4:4:3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:N-3:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]N)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]N)2(H){2|N<3>,4|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO){1|C<4>,1|H<1>,3|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO){1|C<4>,1|H<1>,3|N<3>}	111.8650	1.802	2	111.8650	3.246	2	111.8650	3.246	2	111.8650	3.246	2	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:4:4:	3:4:1:	C[3x5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]C)(H)	N[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]CH)(CC[6a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)(H)	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(N[5]C[5]C)(H){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]CH)(CC[6a]HH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)(H){1|H<1>,3|C<3>,3|C<4>}	112.9860	0.000	1	112.9860	0.000	1	112.9860	0.000	1	112.9860	0.000	1	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]OU)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]OU)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|U<12>,2|C<4>,2|O<2>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]OU)(CN[5]HH){1|H<1>,1|N<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]OU)(CN[5]HH){1|H<1>,1|N<3>,3|C<4>}	112.7520	0.391	4	112.7520	0.153	4	112.7520	0.153	4	112.7520	0.153	4	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:1:	4:3:1:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	113.1305	0.384	2	113.1305	0.147	2	113.1305	0.147	2	113.1305	0.147	2	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	114.2280	0.000	1	114.2280	0.000	1	114.2280	0.000	1	114.6950	0.436	2	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	115.1620	0.000	1	115.1620	0.000	1	115.1620	0.000	1	114.6950	0.436	2	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:4:	3:4:4:	3:4:1:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(N[5]C[5,6a]H)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(H)	C[5,5](C[5,5]C[5,6a]2C)(N[5]C[5,6a]C)(N[5]C[5,6a]H)(CH3){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CH3){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(H){1|H<1>,2|C<4>,4|C<3>}	111.7120	0.312	3	111.7120	0.097	3	111.7120	0.097	3	111.7120	0.097	3	113.3485	2.072	36	113.3910	2.928	45
474	542	542	0:SP3_SP3_SP3	C[5,6]	N[5,6]	N[5]	4:3:3:3:	4:3:3:	4:3:1:	C[5,6]-4:N[5,6]-3:C[5]-3:N[5]-3:	C[5,6]-4:C[5,6a]-3:C[5,6]-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6](C[5,6]N[5,6]C[5]N[5])(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(N[5]C[5,6a]H)	N[5,6](C[5,6]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5])	N[5](C[5,6]C[5,6]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(H)	C[5,6](C[5,6]N[5,6]C[5]N[5])(N[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(N[5]C[5,6a]H){1|H<1>,1|O<1>,9|C<3>}	N[5,6](C[5,6]C[5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]){2|H<1>,2|N<3>,2|O<1>,6|C<3>}	N[5](C[5,6]C[5,6]N[5,6]C[5])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|O<1>,2|N<3>,5|C<3>}	112.1680	0.709	2	112.1680	0.502	2	112.1680	0.502	2	112.1680	0.502	2	112.1680	0.502	2	113.3910	2.928	45
474	542	542	5:SP3_SP2_SP2	C[3x5,6]	N[5,5,6]	N[5]	4:3:2:3:	4:3:4:	4:3:3:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:N[5]-3:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[6a]-3:C[5]-3:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(N[5]C[6a]C[5])	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]N[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH)	N[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[6a]C[6a]2)(C[5]C[5]O)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(N[5]C[6a]C[5]){1|C<4>,1|N<3>,2|H<1>,3|O<1>,4|C<3>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]N[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[6a]C[6a]2)(C[5]C[5]O){3|C<4>,4|C<3>,4|H<1>}	103.2360	0.000	1	103.2360	0.000	1	103.2360	0.000	1	103.2360	0.000	1	103.2360	0.000	1	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[3x5]	N[5,5]	N[5,5]	4:3:3:1:	4:3:3:	4:4:3:	C[5,5]-4:N[5,5]-3:N[5,5]-3:H-1:	C[3x5]-4:C[5,6a]-3:C[5]-3:	C[3x5]-4:C[5]-4:C[5]-3:	C[3x5](C[5,5]C[5,6a]C[5]O)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(H)	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O)	C[3x5](C[5,5]C[5,6a]C[5]O)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(H){1|O<1>,3|H<1>,4|C<3>}	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<3>}	104.5760	0.000	1	104.5760	0.000	1	104.5760	0.000	1	104.5760	0.000	1	104.5760	0.000	1	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[3x5]	N[5]	N[5,5]	4:3:3:3:	4:3:4:	3:3:4:	C[5,5]-4:N[5,5]-3:N[5]-3:N[5]-3:	C[3x5]-4:C[5,6a]-3:S-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:	C[3x5](C[5,5]C[5,6a]2O)(N[5,5]C[5,6a]2)(N[5]C[5,6a]S)2	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	N[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]N[5]2)	C[3x5](C[5,5]C[5,6a]2O)(N[5,5]C[5,6a]2)(N[5]C[5,6a]S)2{6|C<3>}	N[5](C[3x5]C[5,5]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|O<2>,1|S<4>,6|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]N[5]2){1|O<2>,2|H<1>,2|S<4>,6|C<3>}	102.8020	0.000	1	102.8020	0.000	1	102.8020	0.000	1	102.8020	0.000	1	102.8020	0.000	1	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	N[5,6]	3:4:3:3:	4:4:3:	4:3:3:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]C)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]C){1|C<4>,1|O<2>,2|O<1>,3|C<3>,5|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,5|C<3>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	103.2440	0.000	1	103.2440	0.000	1	102.9858	0.088	6	102.9858	0.088	6	103.0290	0.086	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	N[5,6]	3:4:3:3:	4:4:3:	4:3:3:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[3]H)(C[5]C[5]O)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|O<2>,2|C<3>,2|C<4>,2|O<1>,5|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[3]H)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	103.3650	0.000	1	103.3650	0.000	1	102.9858	0.088	6	102.9858	0.088	6	103.0290	0.086	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	N[5,6]	3:4:3:3:	4:4:3:	4:3:3:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|C<4>,1|O<2>,2|O<1>,3|C<3>,5|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	102.8690	0.000	1	102.7503	0.029	3	102.9858	0.088	6	102.9858	0.088	6	103.0290	0.086	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	N[5,6]	3:4:3:3:	4:4:3:	4:3:3:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|O<2>,2|C<4>,2|O<1>,3|C<3>,4|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	102.6910	0.191	2	102.7503	0.029	3	102.9858	0.088	6	102.9858	0.088	6	103.0290	0.086	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	N[5,6]	3:4:3:3:	4:4:3:	4:3:3:	N[5,6,6]-3:C[3x6]-4:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]HH)(C[5]C[5]O)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,4x6](N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|C<4>,1|O<2>,2|C<3>,2|O<1>,6|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]HH)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	103.0550	0.000	1	103.0550	0.000	1	102.9858	0.088	6	102.9858	0.088	6	103.0290	0.086	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,4x6]	N[5,6,6]	N[5,6]	4:3:4:3:	4:4:3:	4:3:3:	C[5,6,6]-4:N[5,6,6]-3:C[3x6]-4:N[5,6]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6](C[5,6,6]C[5,6,6]C[5]H)(N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5])	N[5,6,6](C[5,4x6]C[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	N[5,6](C[5,4x6]C[5,6,6]N[5,6,6]C[3x6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,4x6](C[5,6,6]C[5,6,6]C[5]H)(N[5,6,6]C[6,6]C[5])(C[3x6]C[6,6]C[6]H)(N[5,6]C[6,6a]C[5]){1|Br<1>,1|C<4>,1|N<2>,2|O<1>,2|O<2>,3|C<3>,5|H<1>}	N[5,6,6](C[5,4x6]C[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<4>,4|C<3>}	N[5,6](C[5,4x6]C[5,6,6]N[5,6,6]C[3x6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|H<1>,4|C<4>}	103.2880	0.000	1	103.2880	0.000	1	103.2880	0.000	1	103.2880	0.000	1	103.0290	0.086	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,4x6]	N[5,6]	N[5,6,6]	4:3:3:3:	4:3:3:	4:4:3:	C[3,3x6]-4:N[5,6,6]-3:N[5,6]-3:C[6,6]-3:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5,4x6](C[3,3x6]C[3,6]C[6,6]O[3])(N[5,6,6]C[6,6]C[5])(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H)	N[5,6](C[5,4x6]C[3,3x6]N[5,6,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	N[5,6,6](C[5,4x6]C[3,3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	C[5,4x6](C[3,3x6]C[3,6]C[6,6]O[3])(N[5,6,6]C[6,6]C[5])(N[5,6]C[6,6a]C[5])(C[6,6]C[6,6]H){1|C<4>,2|O<1>,3|C<3>,5|H<1>}	N[5,6](C[5,4x6]C[3,3x6]N[5,6,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	N[5,6,6](C[5,4x6]C[3,3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|H<1>,1|O<1>,2|C<4>,2|O<2>,4|C<3>}	102.9360	0.000	1	102.9360	0.000	1	102.9360	0.000	1	102.9360	0.000	1	102.9360	0.000	1	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5,6]	N[5,5]	N[5,6]	3:4:3:1:	4:4:3:	4:3:3:	N[5,6]-3:C[5,6]-4:N[5,5]-3:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[6a]C[5]H)(C[5]C[5]N)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[6a]C[5]H)(C[5]C[5]N){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){2|C<4>,3|H<1>,4|C<3>}	101.9690	0.000	1	102.2725	0.184	2	102.2725	0.184	2	102.2725	0.184	2	102.2725	0.184	2	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5,6]	N[5,5]	N[5,6]	3:4:3:1:	4:4:3:	4:3:3:	N[5,6]-3:C[5,6]-4:N[5,5]-3:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[6a]C[5]H)(C[5]C[5]N)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H){1|N<2>,1|O<1>,1|O<2>,3|C<3>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[6a]C[5]H)(C[5]C[5]N){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){2|C<4>,3|H<1>,4|C<3>}	102.5760	0.000	1	102.2725	0.184	2	102.2725	0.184	2	102.2725	0.184	2	102.2725	0.184	2	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,5]	3:4:3:1:	4:3:3:	4:4:3:	N[5,6]-3:C[5,6]-4:N[5,5]-3:H-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N)	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){3|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	101.2640	0.000	1	101.9020	0.310	3	101.8852	0.208	4	101.8852	0.208	4	102.0468	0.144	8	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,5]	3:4:3:1:	4:3:3:	4:4:3:	N[5,6]-3:C[5,6]-4:N[5,5]-3:H-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N)	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H){1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){3|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	102.2210	0.093	2	101.9020	0.310	3	101.8852	0.208	4	101.8852	0.208	4	102.0468	0.144	8	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,5]	3:4:3:1:	4:3:3:	4:4:3:	N[5,6]-3:C[5,6]-4:N[5,5]-3:H-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)(C[5]C[5]N)	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){2|C<4>,3|C<3>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)(C[5]C[5]N){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	101.8350	0.000	1	101.8350	0.000	1	101.8852	0.208	4	101.8852	0.208	4	102.0468	0.144	8	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,5]	4:3:3:1:	4:3:3:	4:4:3:	C[5,6]-4:N[5,6]-3:N[5,5]-3:H-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6](C[5,6]C[6,6]C[5]H)(N[5,6]C[6,6a]C[5])(N[5,5]C[5]2)(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N)	C[5,5,6](C[5,6]C[6,6]C[5]H)(N[5,6]C[6,6a]C[5])(N[5,5]C[5]2)(H){1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]O){3|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]CH)(C[5]C[5]N){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	102.1310	0.356	2	102.1310	0.127	2	102.1310	0.127	2	102.1310	0.127	2	102.0468	0.144	8	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,5]	4:3:3:1:	4:4:3:	4:3:3:	C[5,6]-4:N[5,5]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:	C[5,5,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6](C[5,6]C[5,6a]C[6]O)(N[5,5]C[5,6a]C[5])(N[5,6]C[5]C[6])(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	C[5,5,6](C[5,6]C[5,6a]C[6]O)(N[5,5]C[5,6a]C[5])(N[5,6]C[5]C[6])(H){2|C<3>,2|C<4>,2|O<1>,3|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	102.2855	0.166	2	102.2855	0.028	2	102.2855	0.028	2	102.2855	0.028	2	102.0468	0.144	8	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5]	4:3:3:3:	4:3:3:	4:3:1:	C[5,6]-4:N[5,6]-3:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:C[6]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5]C[6])(N[5]C[5,6a]O)(N[5]C[5]H)	N[5,6](C[5,5,6]C[5,6]N[5]2)(C[5]C[5]C)(C[6]C[6]O)	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5]C[5]O)(H)	C[5,5,6](C[5,6]C[5,6a]C[6]C)(N[5,6]C[5]C[6])(N[5]C[5,6a]O)(N[5]C[5]H){1|H<1>,2|O<1>,4|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5]2)(C[5]C[5]C)(C[6]C[6]O){1|C<4>,1|H<1>,1|O<1>,2|O<2>,3|C<3>}	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5]C[5]O)(H){1|C<4>,1|O<2>,5|C<3>}	102.1200	0.000	1	102.1200	0.000	1	102.1200	0.000	1	102.1200	0.000	1	102.1200	0.000	1	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5,5]	N[5]	3:3:4:1:	3:4:4:	3:4:3:	N[5,5]-3:N[5]-3:C[5]-4:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HN)	N[5](C[5,6a]C[5,6a]N[6a])(C[5,5]N[5,5]C[5]H)(CCH)	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]C)(C[5]C[5]CC)(H){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HN){1|Cl<1>,2|H<1>,2|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]N[6a])(C[5,5]N[5,5]C[5]H)(CCH){2|C<4>,4|C<3>}	103.5540	0.000	1	103.5540	0.000	1	103.3975	0.049	2	103.3975	0.049	2	103.3975	0.049	2	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5,5]	N[5]	3:3:4:1:	3:4:4:	3:4:3:	N[5,5]-3:N[5]-3:C[5]-4:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]N[5]H)	N[5](C[5,6a]C[5,6a]N[6a])(C[5,5]N[5,5]C[5]H)(CCH)	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]C)(C[5]C[5]CC)(H){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]N[5]H){1|Cl<1>,2|H<1>,2|N<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]N[6a])(C[5,5]N[5,5]C[5]H)(CCH){2|C<4>,4|C<3>}	103.2410	0.000	1	103.2410	0.000	1	103.3975	0.049	2	103.3975	0.049	2	103.3975	0.049	2	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5,5]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:N[5,5]-3:Ge[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C)	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N)	N[5,5](C[5,5]C[6a]Ge[5]N[5])(C[5]C[6a]N[5])(C[5]C[5]H)	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C){4|C<3>,4|H<1>}	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N){1|H<1>,1|I<1>,1|N<3>,3|C<3>}	N[5,5](C[5,5]C[6a]Ge[5]N[5])(C[5]C[6a]N[5])(C[5]C[5]H){1|H<1>,1|I<1>,6|C<3>}	100.4980	0.000	1	100.4980	0.000	1	100.4980	0.000	1	100.4980	0.000	1	100.4980	0.000	1	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:3:3:2:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:C[5]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5](N[5]C[6a]C[5])2(C[5]C[5]O)(O[5]C[5])	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)	C[5,5](N[5]C[6a]C[5])2(C[5]C[5]O)(O[5]C[5]){1|C<4>,4|C<3>,7|H<1>}	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH){1|O<1>,2|H<1>,3|C<3>,4|C<4>}	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]HH){1|O<1>,2|H<1>,3|C<3>,4|C<4>}	102.3230	0.000	1	102.3230	0.000	1	102.3230	0.000	1	102.3230	0.000	1	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:3:3:3:	3:4:4:	3:4:2:	N[5]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:N-2:	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(NC)	C[5,5](N[5]C[5,6a]C)(N[5]C[5,6a]N)(C[5]N[5]S)(N[5]C[5]C){1|C<4>,1|S<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]2)(NC){1|H<1>,1|N<3>,1|S<1>,2|C<4>,3|C<3>}	102.4490	0.000	1	102.4490	0.000	1	102.4490	0.000	1	102.4490	0.000	1	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:3:3:3:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	100.8020	0.000	1	100.8020	0.000	1	100.8020	0.000	1	100.8020	0.000	1	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:3:3:3:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]S[5]N){1|C<4>,5|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,1|S<2>,2|H<1>,6|C<3>}	99.9152	0.000	1	99.9152	0.000	1	99.9152	0.000	1	99.9152	0.000	1	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	3:3:4:3:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]N[5]C){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	102.0580	0.000	1	102.0580	0.000	1	102.0580	0.000	1	102.0580	0.000	1	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:1:	4:3:1:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]H)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]H)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	113.8640	0.000	1	114.2570	0.309	2	114.2570	0.309	2	114.2570	0.309	2	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:1:	4:3:1:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-3:H-1:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]H)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]H)2(H){2|H<1>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H){1|C<3>,1|N<3>,3|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H){1|C<3>,1|N<3>,3|H<1>}	114.6500	0.000	1	114.2570	0.309	2	114.2570	0.309	2	114.2570	0.309	2	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	114.0955	0.746	6	114.2476	0.625	7	114.2476	0.625	7	114.2476	0.625	7	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|H<1>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	115.1600	0.000	1	114.2476	0.625	7	114.2476	0.625	7	114.2476	0.625	7	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:2:	4:3:4:	4:3:4:	C[5]-4:N[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5]C[5]HH)(N[5]C[5]C)2(O[5]C[5])	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(CC3)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(CC3)	C[5,5](C[5]C[5]HH)(N[5]C[5]C)2(O[5]C[5]){1|C<4>,1|H<1>,2|O<1>}	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(CC3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(CC3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	102.6260	0.000	1	102.6260	0.000	1	102.6260	0.000	1	102.6260	0.000	1	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]S)(CC[6a]HH)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]S)(CC[6a]HH)	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|C<4>,2|H<1>,2|S<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]S)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]S)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	111.6130	0.000	1	111.6130	0.000	1	111.6130	0.000	1	113.0317	1.562	3	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	113.7410	0.324	2	113.7410	0.105	2	113.7410	0.105	2	113.0317	1.562	3	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,5]	N[5]	N[5]	4:3:3:4:	4:3:4:	4:3:4:	C[5,5]-4:N[5]-3:N[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:C-4:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(CH3){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,3|C<4>}	112.8683	0.719	4	112.8683	0.516	4	112.8683	0.516	4	112.8683	0.516	4	110.4086	30.847	22	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5]	3:3:3:1:	3:4:3:	4:4:2:	C[5a,6]-3:N[5,6]-3:N[5]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5,6]-4:S-4:N[5]-2:	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[6,6a]C[5])(N[5]N[5]S)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5a,6]N[5]H)(C[5]C[6a]N[5])	N[5](C[5,6]C[5a,6]N[5,6]H)(SC[6a]OO)(N[5]C[5])	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[6,6a]C[5])(N[5]N[5]S)(H){1|H<1>,5|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5a,6]N[5]H)(C[5]C[6a]N[5]){1|H<1>,1|N<3>,1|S<4>,5|C<3>}	N[5](C[5,6]C[5a,6]N[5,6]H)(SC[6a]OO)(N[5]C[5]){1|N<3>,3|C<3>}	102.6240	0.000	1	102.6240	0.000	1	102.6240	0.000	1	102.6240	0.000	1	102.6724	1.887	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5]	3:3:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:N[5]-3:C[6]-3:	C[5,6]-4:N[5]-3:C-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(N[5]N[5]C)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(N[5]C[6a]N[5])(C[6]C[6]H)	N[5](C[5,6]C[6,6a]N[5,6]H)(N[5]N[5]C)(COO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(N[5]N[5]C)(H){2|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]N[5]H)(N[5]C[6a]N[5])(C[6]C[6]H){1|H<1>,6|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]H)(N[5]N[5]C)(COO){4|C<3>}	102.2040	0.000	1	102.2040	0.000	1	102.2040	0.000	1	102.2040	0.000	1	102.6724	1.887	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5]	3:3:3:3:	4:3:4:	4:3:1:	N[5,6]-3:C[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[5]C[5]H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6,6a]O)(C[5]C[5]CH)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]O)(H)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6,6a]O)(C[5]C[5]CH){1|H<1>,2|O<1>,4|C<3>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	101.0250	0.000	1	101.0250	0.000	1	101.0250	0.000	1	101.0250	0.000	1	102.6724	1.887	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5]	3:3:3:4:	4:4:3:	4:3:4:	N[5,6]-3:C[6]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(N[5]C[5]C)(CHHO)	N[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]HH)(C[6]C[6]O)	N[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]O)(CH3)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(N[5]C[5]C)(CHHO){1|C<4>,2|O<1>,3|H<1>}	N[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]HH)(C[6]C[6]O){1|H<1>,1|N<3>,2|C<4>,2|O<1>}	N[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]O)(CH3){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	101.2990	0.000	1	101.2990	0.000	1	101.2990	0.000	1	101.2990	0.000	1	102.6724	1.887	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5]	3:4:3:1:	3:4:3:	3:4:4:	N[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6](N[5,6]C[5,6a]C[6])(C[6]C[5,6]CC)(N[5]C[5,6a]C)(H)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]H)(CC[6a]HH)	C[5,6](N[5,6]C[5,6a]C[6])(C[6]C[5,6]CC)(N[5]C[5,6a]C)(H){6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]C){1|H<1>,2|C<2>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<2>,3|C<3>}	104.9640	0.000	1	104.9640	0.000	1	104.9640	0.000	1	104.9640	0.000	1	102.6724	1.887	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5]	4:3:3:1:	3:4:3:	4:3:4:	C[5,6]-4:N[5,6]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6]-4:C[5,6a]-3:C-4:	C[5,6](C[5,6]C[5,6a]C[5]C[6])(N[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(H)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6]C[6]C)	N[5](C[5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)	C[5,6](C[5,6]C[5,6a]C[5]C[6])(N[5,6]C[5,6a]C[6])(N[5]C[5,6a]C)(H){1|N<3>,1|O<1>,2|C<2>,6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6]C[6]C){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(CC[6a]HH){1|C<4>,1|H<1>,5|C<3>}	103.7800	0.000	1	103.7800	0.000	1	103.7800	0.000	1	103.7800	0.000	1	102.6724	1.887	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,6]	N[5,6]	N[5]	4:3:3:1:	4:3:3:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[6,6a]-3:C[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6](C[5,5,6]N[5,5]N[5,6]N[5])(N[5,6]C[6,6a]C[5])(N[5]C[5]C)(H)	N[5,6](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]H)	N[5](C[5,6]C[5,5,6]N[5,6]H)(C[5]C[5]H)(CH3)	C[5,6](C[5,5,6]N[5,5]N[5,6]N[5])(N[5,6]C[6,6a]C[5])(N[5]C[5]C)(H){1|C<4>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]H){1|C<4>,2|C<3>,2|H<1>,3|N<3>}	N[5](C[5,6]C[5,5,6]N[5,6]H)(C[5]C[5]H)(CH3){1|C<3>,1|H<1>,3|N<3>}	102.8110	0.000	1	102.8110	0.000	1	102.8110	0.000	1	102.8110	0.000	1	102.6724	1.887	7	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5,6]	N[5]	N[5]	4:4:3:3:	4:3:1:	4:3:1:	C[6]-4:C[6]-4:N[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6](C[6]C[6]HH)2(N[5]C[5]H)2	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(H)	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(H)	C[5,6](C[6]C[6]HH)2(N[5]C[5]H)2{1|C<4>,2|O<1>,4|H<1>}	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(H){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(H){1|O<1>,2|C<4>,5|H<1>}	100.1341	0.512	2	100.1341	0.262	2	100.1341	0.262	2	100.1341	0.262	2	100.1341	0.262	2	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5,6]	N[5]	3:3:4:1:	3:4:3:	4:2:3:	N[5,6]-3:N[5]-3:C-4:H-1:	C[5,6]-3:C[5]-4:C[6]-3:	C[5]-4:N[5]-2:C-3:	C[5](N[5,6]C[5,6]C[6])(N[5]N[5]C)(CCHH)(H)	N[5,6](C[5,6]C[6]N[5])(C[5]N[5]CH)(C[6]C[6]H)	N[5](C[5]N[5,6]CH)(N[5]C[5,6])(CCO)	C[5](N[5,6]C[5,6]C[6])(N[5]N[5]C)(CCHH)(H){1|H<1>,2|C<3>}	N[5,6](C[5,6]C[6]N[5])(C[5]N[5]CH)(C[6]C[6]H){1|Cl<1>,1|H<1>,2|C<3>}	N[5](C[5]N[5,6]CH)(N[5]C[5,6])(CCO){2|C<3>}	97.8907	0.000	1	97.8907	0.000	1	97.8907	0.000	1	97.8907	0.000	1	98.4857	0.708	2	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5,6]	N[5]	3:4:3:1:	3:4:3:	4:2:3:	N[5,6]-3:C[5]-4:N[5]-3:H-1:	C[5,6]-3:C[5]-4:C[6]-3:	C[5]-4:N[5]-2:C-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]2H)(N[5]N[5]C)(H)	N[5,6](C[5,6]C[6]N[5])(C[5]C[5]N[5]H)(C[6]C[6]H)	N[5](C[5]N[5,6]C[5]H)(N[5]C[5,6])(CNO)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]2H)(N[5]N[5]C)(H){2|C<3>,2|C<4>,5|H<1>}	N[5,6](C[5,6]C[6]N[5])(C[5]C[5]N[5]H)(C[6]C[6]H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]N[5,6]C[5]H)(N[5]C[5,6])(CNO){1|H<1>,2|C<3>,2|C<4>}	99.0808	0.000	1	99.0808	0.000	1	99.0808	0.000	1	99.0808	0.000	1	98.4857	0.708	2	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:1:1:	3:3:4:	3:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:C-4:	C[5](N[5]C[5,6a]C[6a])(N[5]C[5,6a]C)(H)2	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CF3)	C[5](N[5]C[5,6a]C[6a])(N[5]C[5,6a]C)(H)2{4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]HH){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CF3){1|H<1>,3|C<3>}	103.6550	0.000	1	103.6550	0.000	1	103.6550	0.000	1	103.6550	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:1:1:	3:4:3:	3:4:3:	N[5]-3:N[5]-3:F-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])2(F)(H)	N[5](C[6a]C[6a]2)(C[5]N[5]FH)(C[5]C[5]O)	N[5](C[6a]C[6a]2)(C[5]N[5]FH)(C[5]C[5]O)	C[5](N[5]C[6a]C[5])2(F)(H){2|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]FH)(C[5]C[5]O){1|O<1>,2|F<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]FH)(C[5]C[5]O){1|O<1>,2|F<1>,3|C<3>}	102.2990	0.000	1	102.2990	0.000	1	102.2990	0.000	1	102.2990	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:1:1:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5](N[5]C[5,6a]C)2(H)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CN[5a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CN[5a]HH)	C[5](N[5]C[5,6a]C)2(H)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CN[5a]HH){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CN[5a]HH){1|C<4>,1|H<1>,2|C<3>}	101.9210	0.000	1	101.9210	0.000	1	101.9210	0.000	1	102.3635	0.392	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:1:1:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])2(H)2	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]HH)	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]HH)	C[5](N[5]C[6a]C[5])2(H)2{2|H<1>,2|O<2>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]HH){1|O<2>,3|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]HH){1|O<2>,3|C<3>,3|H<1>}	102.8060	0.000	1	102.8060	0.000	1	102.8060	0.000	1	102.3635	0.392	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:1:1:	4:3:3:	4:3:3:	N[5]-3:N[5]-3:Cl-1:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5](N[5]C[6a]C[5])2(Cl)(H)	N[5](C[5]N[5]ClH)(C[6a]C[6a]2)(C[5]C[5]O)	N[5](C[5]N[5]ClH)(C[6a]C[6a]2)(C[5]C[5]O)	C[5](N[5]C[6a]C[5])2(Cl)(H){2|O<1>,4|C<3>}	N[5](C[5]N[5]ClH)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|F<1>,3|C<3>}	N[5](C[5]N[5]ClH)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|F<1>,3|C<3>}	102.5490	0.000	1	102.5490	0.000	1	102.5490	0.000	1	102.5490	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:1:1:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:Cl-1:Cl-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(Cl)2	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CC3)	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CC3)	C[5](N[5]C[5]C)2(Cl)2{2|O<1>}	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CC3){1|C<4>,1|O<1>}	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CC3){1|C<4>,1|O<1>}	106.0260	0.000	1	106.0260	0.000	1	106.2010	0.061	2	106.2010	0.061	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:1:1:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:Cl-1:Cl-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(Cl)2	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CCCH)	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CCCH)	C[5](N[5]C[5]C)2(Cl)2{2|O<1>}	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CCCH){1|C<4>,1|O<1>}	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CCCH){1|C<4>,1|O<1>}	106.3760	0.000	1	106.3760	0.000	1	106.2010	0.061	2	106.2010	0.061	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:1:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:Cl-1:Cl-1:	C[3x6]-4:C[5]-4:C[5]-3:	C[3x6]-4:C[5]-4:C[5]-3:	C[5](N[5]C[3x6]C[5])2(Cl)2	N[5](C[3x6]C[6,6]3)(C[5]N[5]Cl2)(C[5]C[5]O)	N[5](C[3x6]C[6,6]3)(C[5]N[5]Cl2)(C[5]C[5]O)	C[5](N[5]C[3x6]C[5])2(Cl)2{2|O<1>,6|C<4>}	N[5](C[3x6]C[6,6]3)(C[5]N[5]Cl2)(C[5]C[5]O){1|O<1>,4|C<4>,6|H<1>}	N[5](C[3x6]C[6,6]3)(C[5]N[5]Cl2)(C[5]C[5]O){1|O<1>,4|C<4>,6|H<1>}	106.5740	0.000	1	106.5740	0.000	1	106.5740	0.000	1	106.5740	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:2:1:	3:4:3:	3:4:3:	N[5]-3:N[5]-3:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])2(OC[5])(H)	N[5](C[6a]C[6a]2)(C[5]N[5]HO)(C[5]C[5]O)	N[5](C[6a]C[6a]2)(C[5]N[5]HO)(C[5]C[5]O)	C[5](N[5]C[6a]C[5])2(OC[5])(H){2|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HO)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HO)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	102.4130	0.298	2	102.4130	0.089	2	102.4130	0.089	2	102.6110	0.162	3	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:2:1:	3:4:3:	3:4:3:	N[5]-3:N[5]-3:S-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])2(SS)(H)	N[5](C[6a]C[6a]2)(C[5]N[5]HS)(C[5]C[5]O)	N[5](C[6a]C[6a]2)(C[5]N[5]HS)(C[5]C[5]O)	C[5](N[5]C[6a]C[5])2(SS)(H){2|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HS)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HS)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	103.0070	0.000	1	103.0070	0.000	1	103.0070	0.000	1	102.6110	0.162	3	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:2:1:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])2(OC)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HO)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HO)	C[5](N[5]C[6a]C[5])2(OC)(H){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HO){2|C<4>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HO){2|C<4>,2|H<1>,3|C<3>}	103.6720	0.000	1	103.6720	0.000	1	103.6720	0.000	1	103.6720	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5,6a]-3:C[5]-4:S-4:	C[5](N[5]C[5,6a]S)2(CCH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO)	C[5](N[5]C[5,6a]S)2(CCH)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	102.5450	0.000	1	102.5450	0.000	1	102.5450	0.000	1	102.5450	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:2:3:	4:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]N[5]C)(H)	N[5](C[5]C[6a]N[5]H)(N[5]C[5])(CC[5a]H)	N[5](C[5]C[6a]N[5]H)(C[5]N[5]O)(CH3)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(N[5]C[5])(CC[5a]H){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]N[5]O)(CH3){3|C<3>}	98.7665	0.000	1	98.7665	0.000	1	98.7665	0.000	1	98.7665	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:3:1:	4:3:1:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:O-1:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]O)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(O)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]O)(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(H){1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(O){1|H<1>,1|N<2>,2|C<3>}	99.9332	0.000	1	99.9332	0.000	1	99.9332	0.000	1	99.9332	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:3:3:	4:2:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:O[5]-2:C-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]N)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]N){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|N<2>,3|C<3>}	103.5573	0.465	3	103.5573	0.216	3	103.5573	0.216	3	103.5573	0.216	3	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:3:4:	4:3:4:	C[5]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5](C[5]C[5,6a]C[5])(N[5]C[5]C)2(H)	N[5](C[5]C[5]N[5]H)(C[5]C[5]C)(CH3)	N[5](C[5]C[5]N[5]H)(C[5]C[5]C)(CH3)	C[5](C[5]C[5,6a]C[5])(N[5]C[5]C)2(H){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5]N[5]H)(C[5]C[5]C)(CH3){2|C<3>,2|C<4>}	N[5](C[5]C[5]N[5]H)(C[5]C[5]C)(CH3){2|C<3>,2|C<4>}	101.7960	0.000	1	101.7960	0.000	1	101.7960	0.000	1	102.0867	0.317	3	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:N-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(NHH)(H)	N[5](C[5]N[5]HN)(C[5]C[5]O)(CC3)	N[5](C[5]N[5]HN)(C[5]C[5]O)(CC3)	C[5](N[5]C[5]C)2(NHH)(H){2|O<1>}	N[5](C[5]N[5]HN)(C[5]C[5]O)(CC3){1|C<4>,1|O<1>}	N[5](C[5]N[5]HN)(C[5]C[5]O)(CC3){1|C<4>,1|O<1>}	102.2320	0.713	2	102.2320	0.508	2	102.2320	0.508	2	102.0867	0.317	3	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:3:4:	4:4:1:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CH3)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>}	103.0017	0.189	3	103.0017	0.036	3	103.0017	0.036	3	103.0017	0.036	3	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:N[5]-3:C-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)(H)	N[5](C[5]C[5a]C[6a]N[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	N[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)(H){2|H<1>,7|C<3>}	N[5](C[5]C[5a]C[6a]N[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,9|C<3>}	N[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO){5|C<3>}	102.5380	0.000	1	102.5380	0.000	1	102.5380	0.000	1	102.5380	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:4:3:	4:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[5]-3:S-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<1>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|O<1>,1|S<4>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|H<1>,4|C<3>}	100.2410	0.042	2	100.2410	0.002	2	100.2410	0.002	2	100.2410	0.002	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5](N[5]C[5]C)2(COO)(H)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO)	C[5](N[5]C[5]C)2(COO)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO){1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO){1|C<3>,2|H<1>}	102.0250	0.000	1	102.0250	0.000	1	101.9950	0.002	2	101.9950	0.002	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5](N[5]C[5]C)2(COO)(H)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCS)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCS)	C[5](N[5]C[5]C)2(COO)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCS){1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCS){1|C<3>,2|H<1>}	101.9650	0.000	1	101.9650	0.000	1	101.9950	0.002	2	101.9950	0.002	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:N-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[5]C)2(NCH)(H)	N[5](C[5]C[5]HH)(C[5]N[5]HN)(CH3)	N[5](C[5]C[5]HH)(C[5]N[5]HN)(CH3)	C[5](N[5]C[5]C)2(NCH)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]HN)(CH3){1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]HN)(CH3){1|C<4>,2|H<1>}	109.4330	0.000	1	109.4330	0.000	1	109.4330	0.000	1	109.4330	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:1:	6:4:3:	4:2:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	B[5x3,4,9x5,6,6]-6:C[5]-4:C[5]-3:	C[5]-4:O[5]-2:C-4:	C[5](N[5]B[5x3,4,9x5,6,6]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4B[4x3,4x5,4x6])(C[5]C[6a]N[5]H)(C[5]O[5]C)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[5](N[5]B[5x3,4,9x5,6,6]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H){1|B<5>,1|C<4>,2|C<3>,2|H<1>,4|B<6>}	N[5](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4B[4x3,4x5,4x6])(C[5]C[6a]N[5]H)(C[5]O[5]C){1|B<5>,1|C<4>,2|C<3>,3|B<6>,5|H<1>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|B<6>,1|C<4>,2|C<3>}	103.4285	0.280	4	103.4285	0.078	4	103.4285	0.078	4	103.4285	0.078	4	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:3:	4:4:3:	4:3:3:	C[5a]-3:N[5]-3:C[6a]-3:N[5]-3:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:N[5]-3:C-3:	C[5](C[5a]C[5a]O[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)	N[5](C[5]C[5a]C[6a]N[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	N[5](C[5]C[5a]C[6a]N[5])(N[5]C[5]C)(COO)	C[5](C[5a]C[5a]O[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C){4|H<1>,8|C<3>}	N[5](C[5]C[5a]C[6a]N[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,9|C<3>}	N[5](C[5]C[5a]C[6a]N[5])(N[5]C[5]C)(COO){1|H<1>,1|O<2>,5|C<3>}	98.8632	0.000	1	98.8632	0.000	1	98.8632	0.000	1	98.8632	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:4:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C[5a]-3:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5](N[5]C[5,6a]C)2(C[5a]N[5a]2)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(CCHH)	C[5](N[5]C[5,6a]C)2(C[5a]N[5a]2)(CCHH){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)(CCHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	101.8160	0.000	1	101.8160	0.000	1	101.8160	0.000	1	101.8160	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:4:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:N[5]-2:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH)	N[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5])	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2){1|H<1>,1|N<3>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,6|C<3>}	98.2036	0.000	1	98.2036	0.000	1	98.2036	0.000	1	98.1711	0.002	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:4:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:N[5]-2:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5])	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C){1|H<1>,1|N<2>,5|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,6|C<3>}	98.1386	0.000	1	98.1386	0.000	1	98.1386	0.000	1	98.1711	0.002	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:4:	4:4:1:	4:4:1:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:H-1:	C[5](C[6a]C[6a]2)(N[5]C[5]H)2(CF3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)	C[5](C[6a]C[6a]2)(N[5]C[5]H)2(CF3){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H){2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H){2|C<3>,3|H<1>}	106.7797	0.532	3	106.7797	0.283	3	106.7797	0.283	3	106.7797	0.283	3	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:3:4:	4:4:3:	4:3:4:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(CH3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(CCH)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(CH3)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(CCH){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	100.2610	0.288	2	100.2610	0.083	2	100.2610	0.083	2	100.2610	0.083	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:1:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(CC[6a]HH)(H)	N[5](C[5]N[5]CH)(C[5]C[5]O)(CC3)	N[5](C[5]N[5]CH)(C[5]C[5]O)(CC3)	C[5](N[5]C[5]C)2(CC[6a]HH)(H){2|O<1>}	N[5](C[5]N[5]CH)(C[5]C[5]O)(CC3){1|C<4>,1|O<1>}	N[5](C[5]N[5]CH)(C[5]C[5]O)(CC3){1|C<4>,1|O<1>}	102.7150	0.233	2	102.7150	0.054	2	102.7150	0.054	2	102.4240	0.462	4	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:1:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])2(C[5]N[5]2H)(H)	N[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HN)	N[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HN)	C[5](N[5]C[6a]C[5])2(C[5]N[5]2H)(H){2|C<4>,2|H<1>,2|N<3>,6|C<3>}	N[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HN){3|C<3>,3|N<3>,4|H<1>}	N[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HN){3|C<3>,3|N<3>,4|H<1>}	102.1330	0.997	2	102.1330	0.994	2	102.1330	0.994	2	102.4240	0.462	4	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:1:	4:3:4:	4:4:3:	N[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5]C[5]C)2(CC3)(H)	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO)	C[5](N[5]C[5]C)2(CC3)(H){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>}	100.2965	0.407	6	100.2965	0.166	6	100.2965	0.166	6	100.2965	0.166	6	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:1:	4:4:3:	4:3:4:	N[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(CC3)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO)	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3)	C[5](N[5]C[5]C)2(CC3)(H){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3){1|H<1>,2|C<3>}	100.4440	0.000	1	100.4440	0.000	1	100.4440	0.000	1	100.4440	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:1:	4:4:3:	4:4:1:	N[5]-3:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CCHH)(H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(H)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CCHH)(H){4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(H){1|N<3>,1|O<1>,5|C<3>}	103.9290	0.000	1	103.9290	0.000	1	103.9245	0.000	2	103.9245	0.000	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:1:	4:4:3:	4:4:1:	N[5]-3:N[5]-3:C-4:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CC[6a]HH)(H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(H)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CC[6a]HH)(H){4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]N[5]CH)(H){1|N<3>,1|O<1>,5|C<3>}	103.9200	0.000	1	103.9200	0.000	1	103.9245	0.000	2	103.9245	0.000	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:2:	4:3:1:	4:3:1:	N[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5](N[5]C[5]H)2(CH3)(OC)	N[5](C[5]N[5]CO)(C[5]C[5]O)(H)	N[5](C[5]N[5]CO)(C[5]C[5]O)(H)	C[5](N[5]C[5]H)2(CH3)(OC){2|O<1>}	N[5](C[5]N[5]CO)(C[5]C[5]O)(H){1|H<1>,1|O<1>}	N[5](C[5]N[5]CO)(C[5]C[5]O)(H){1|H<1>,1|O<1>}	100.6370	0.130	2	100.6370	0.017	2	100.6370	0.017	2	100.6370	0.017	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:2:	4:3:4:	4:4:3:	N[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5]C[5]C)2(CC[6a]HH)(OH)	N[5](C[5]N[5]CO)(C[5]C[5]O)(CH3)	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO)	C[5](N[5]C[5]C)2(CC[6a]HH)(OH){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]N[5]CO)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO){1|C<4>,1|O<1>}	100.0310	0.126	2	100.0310	0.016	2	100.0310	0.016	2	100.0310	0.016	2	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:3:	3:4:2:	4:3:4:	N[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5])	N[5](C[5]N[5]CC)(C[5]N[5]C)(CH3)	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]N[5]CC)(C[5]N[5]C)(CH3){1|C<3>}	98.9308	0.142	3	99.0974	0.124	4	99.0974	0.124	4	99.0974	0.124	4	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:3:	3:4:2:	4:3:4:	N[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5])	N[5](C[5]N[5]CC)(C[5]N[5]C)(CH3)	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]N[5]CC)(C[5]N[5]C)(CH3){1|C<3>}	99.5970	0.000	1	99.0974	0.124	4	99.0974	0.124	4	99.0974	0.124	4	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:4:	3:4:1:	3:4:1:	N[5]-3:N[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:H-1:	C[5](N[5]C[5,6a]H)2(CClHH)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(H)	C[5](N[5]C[5,6a]H)2(CClHH)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(H){2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(H){2|C<3>,2|H<1>}	102.9240	0.000	1	102.9240	0.000	1	102.9240	0.000	1	102.9240	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:4:	3:4:1:	4:3:4:	N[5]-3:N[5]-3:C-4:C-4:	C[5]-3:C[5]-4:O-1:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	N[5](C[5]C[6a]C[5])(C[5]N[5]CC)(O)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|C<3>,1|O<1>}	N[5](C[5]C[6a]C[5])(C[5]N[5]CC)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|C<3>,1|O<1>}	100.2230	0.000	1	100.2230	0.000	1	100.2230	0.000	1	100.2230	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:4:	3:4:3:	3:4:2:	N[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(CH3)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5])	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(CH3){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C){1|H<1>,1|N<2>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]){2|H<1>,4|C<3>}	97.9215	0.000	1	97.9215	0.000	1	97.7705	0.061	4	97.7705	0.061	4	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:4:	3:4:3:	3:4:2:	N[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[3]HH)(CH3)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5])	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[3]HH)(CH3){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C){1|H<1>,1|N<3>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]){2|H<1>,4|C<3>}	97.8570	0.000	1	97.8570	0.000	1	97.7705	0.061	4	97.7705	0.061	4	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:4:	3:4:3:	3:4:2:	N[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[5]HH)(CH3)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5])	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[5]HH)(CH3){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C){1|H<1>,1|N<3>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]){2|H<1>,4|C<3>}	97.6517	0.354	2	97.6517	0.125	2	97.7705	0.061	4	97.7705	0.061	4	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:4:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5](N[5]C[5,6a]C)2(CH3)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(CC[6a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(CC[6a]HH)	C[5](N[5]C[5,6a]C)2(CH3)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	99.2842	0.000	1	99.2842	0.000	1	99.2842	0.000	1	99.2842	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:4:	4:3:4:	4:3:1:	N[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-3:O-1:	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	N[5](C[5]N[5]CC)(C[5]C[5]H)(O)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|H<1>,1|O<1>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|H<1>,1|O<1>}	N[5](C[5]N[5]CC)(C[5]C[5]H)(O){1|C<4>,1|O<1>}	100.0030	0.000	1	100.0030	0.000	1	100.0030	0.000	1	100.0030	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	3:3:4:4:	4:3:4:	4:4:3:	N[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5]C[5]C)2(CH3)2	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	N[5](C[5]C[5]CH)(C[5]N[5]CC)(CCH)	C[5](N[5]C[5]C)2(CH3)2{1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]CC)(CCH){1|C<4>,1|O<1>}	99.7257	0.000	1	99.7257	0.000	1	99.7257	0.000	1	99.7257	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP2	C[5]	N[5]	N[5]	4:3:3:3:	3:4:4:	3:4:4:	C[5]-4:N[5]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5](C[5]C[6a]N[5]2)(N[5]C[5,6a]C)2(C[6a]C[6a]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N[5])(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N[5])(CH3)	C[5](C[5]C[6a]N[5]2)(N[5]C[5,6a]C)2(C[6a]C[6a]2){2|C<4>,2|H<1>,8|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N[5])(CH3){1|C<4>,1|H<1>,2|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N[5])(CH3){1|C<4>,1|H<1>,2|N<3>,5|C<3>}	101.8320	0.000	1	101.8320	0.000	1	101.8320	0.000	1	101.8320	0.000	1	101.7770	6.024	74	103.3448	18.933	132
474	542	542	5:SP3_SP2_SP3	C[5,5,6,6]	N[5,5,6]	N[5,6,6]	3:3:3:4:	4:4:4:	4:3:4:	N[5,5,6]-3:C[5a,6]-3:N[5,6,6]-3:C[5,6]-4:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[6]-4:	C[5,5,6,6]-4:C[5,6]-3:C[6]-4:	C[5,5,6,6](N[5,5,6]C[5,5,6,6]C[6])(C[5a,6]C[5a,6]N[5a])(N[5,6,6]C[5,6]C[6])(C[5,6]C[5,6]HH)	N[5,5,6](C[5,5,6,6]N[5,6,6]C[5a,6]C[5,6])(C[5,5,6,6]C[5a,6]C[5,6]2)(C[6]C[6]HH)	N[5,6,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(C[5,6]C[5,5,6,6]O)(C[6]C[6]HH)	C[5,5,6,6](N[5,5,6]C[5,5,6,6]C[6])(C[5a,6]C[5a,6]N[5a])(N[5,6,6]C[5,6]C[6])(C[5,6]C[5,6]HH){1|O<1>,3|C<3>,4|C<4>,5|H<1>}	N[5,5,6](C[5,5,6,6]N[5,6,6]C[5a,6]C[5,6])(C[5,5,6,6]C[5a,6]C[5,6]2)(C[6]C[6]HH){1|O<1>,2|C<3>,2|N<3>,3|C<4>,4|H<1>}	N[5,6,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(C[5,6]C[5,5,6,6]O)(C[6]C[6]HH){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	102.9700	0.000	1	102.9700	0.000	1	102.9700	0.000	1	102.9700	0.000	1	102.9700	0.000	1	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	N[5,6]	3:4:3:1:	4:4:4:	4:3:3:	N[5,6]-3:C[5,6]-4:N[5,5]-3:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5a]C[5]H)(C[5]C[5]CH)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5a]C[5]H)(C[5]C[5]CH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){2|C<3>,3|H<1>,4|C<4>}	105.4800	0.000	1	105.4800	0.000	1	104.9205	0.626	2	104.9205	0.626	2	104.9205	0.626	2	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	N[5,6]	3:4:3:1:	4:4:4:	4:3:3:	N[5,6]-3:C[5,6]-4:N[5,5]-3:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]N[6a]C[5]H)(C[5]C[5]CH)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]N[6a]C[5]H)(C[5]C[5]CH){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){2|C<3>,3|H<1>,4|C<4>}	104.3610	0.000	1	104.3610	0.000	1	104.9205	0.626	2	104.9205	0.626	2	104.9205	0.626	2	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	N[5]	3:4:3:3:	4:3:3:	4:3:4:	N[5,6]-3:C[5,6]-4:N[5,5]-3:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C)	N[5,5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)	N[5](C[5,5,6]C[5,6]N[5,5]N[5,6])(C[5]C[5]H)(CC[6a]HH)	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C){1|C<4>,2|H<1>,6|C<3>}	N[5,5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H){1|C<4>,2|N<3>,3|C<3>,3|H<1>}	N[5](C[5,5,6]C[5,6]N[5,5]N[5,6])(C[5]C[5]H)(CC[6a]HH){2|H<1>,2|N<3>,3|C<3>}	104.2490	0.000	1	104.2490	0.000	1	104.2490	0.000	1	104.2490	0.000	1	104.2490	0.000	1	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5,5]	3:4:3:1:	4:3:3:	4:4:3:	N[5,6]-3:C[5,6]-4:N[5,5]-3:H-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)(C[5]C[5]N)	C[5,5,6](N[5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){2|C<4>,3|C<3>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)(C[5]C[5]N){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	102.6270	0.000	1	102.6270	0.000	1	102.6270	0.000	1	102.6270	0.000	1	103.1720	1.683	4	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5,5]	3:4:3:3:	4:3:3:	4:3:3:	N[5,6]-3:C[5,6]-4:N[5,5]-3:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,5,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C)	N[5,6](C[5,5,6]C[5,6]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	N[5,5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C){1|C<4>,2|H<1>,6|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){1|C<4>,2|N<3>,3|H<1>,6|C<3>}	N[5,5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H){1|C<4>,2|N<3>,3|C<3>,3|H<1>}	105.1130	0.000	1	105.1130	0.000	1	105.1130	0.000	1	105.1130	0.000	1	103.1720	1.683	4	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5,5]	4:3:3:1:	4:4:3:	4:3:3:	C[5,6]-4:N[5,5]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:	C[5,5,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6](C[5,6]C[5,6a]C[6]F)(N[5,5]C[5,6a]C[5])(N[5,6]C[5]C[6])(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	C[5,5,6](C[5,6]C[5,6a]C[6]F)(N[5,5]C[5,6a]C[5])(N[5,6]C[5]C[6])(H){2|C<3>,2|C<4>,2|O<1>,3|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|F<1>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|F<1>,2|C<4>,2|H<1>,3|C<3>}	102.3980	0.000	1	102.3980	0.000	1	102.4740	0.012	2	102.4740	0.012	2	103.1720	1.683	4	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5,5]	4:3:3:1:	4:4:3:	4:3:3:	C[5,6]-4:N[5,5]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:	C[5,5,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6](C[5,6]C[5,6a]C[6]O)(N[5,5]C[5,6a]C[5])(N[5,6]C[5]C[6])(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	C[5,5,6](C[5,6]C[5,6a]C[6]O)(N[5,5]C[5,6a]C[5])(N[5,6]C[5]C[6])(H){2|C<3>,2|C<4>,2|O<1>,3|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	102.5500	0.000	1	102.5500	0.000	1	102.4740	0.012	2	102.4740	0.012	2	103.1720	1.683	4	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5,5]	N[5,5]	4:3:3:1:	4:3:3:	4:4:4:	C[5,6,6]-4:N[5,5]-3:N[5,5]-3:H-1:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5,5]C[5,6a]C[5])(N[5,5]C[5,5]C[5])(H)	N[5,5](C[5,5]C[5,6,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)	N[5,5](C[5,5]C[5,6,6]N[5,5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[5,5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5,5]C[5,6a]C[5])(N[5,5]C[5,5]C[5])(H){1|N<2>,1|O<1>,3|C<3>,3|C<4>,6|H<1>}	N[5,5](C[5,5]C[5,6,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O){2|C<3>,2|H<1>,4|C<4>}	N[5,5](C[5,5]C[5,6,6]N[5,5]H)(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	105.2460	0.000	1	105.2460	0.000	1	105.2460	0.000	1	105.2460	0.000	1	105.2460	0.000	1	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5,5]	N[5]	3:3:3:1:	4:4:2:	4:4:1:	N[5,5]-3:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:O[5]-2:	C[5,5]-4:C[5]-4:H-1:	C[5,5](N[5,5]C[5]O[5])(N[5]C[5]Pt)(N[5]C[5]H)(H)	N[5,5](C[5,5]N[5]2H)(C[5]C[5]CC)(O[5]C[5])	N[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CC)(H)	C[5,5](N[5,5]C[5]O[5])(N[5]C[5]Pt)(N[5]C[5]H)(H){1|N<3>,4|C<4>}	N[5,5](C[5,5]N[5]2H)(C[5]C[5]CC)(O[5]C[5]){1|Pt<4>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CC)(H){1|Pt<4>,1|C<3>,1|O<2>,2|C<4>}	107.4413	2.298	3	107.4413	5.279	3	107.4413	5.279	3	107.4413	5.279	3	104.5773	6.954	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5,5]	N[5]	3:3:4:1:	3:4:4:	3:4:3:	N[5,5]-3:N[5]-3:C[5]-4:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]N[5]H)	N[5](C[5,6a]C[5,6a]N[6a])(C[5,5]N[5,5]C[5]H)(CCH)	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]C)(C[5]C[5]CC)(H){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]N[5]H){1|Cl<1>,2|H<1>,2|N<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]N[6a])(C[5,5]N[5,5]C[5]H)(CCH){2|C<4>,4|C<3>}	104.0135	0.002	2	104.0135	0.000	2	104.0135	0.000	2	104.0135	0.000	2	104.5773	6.954	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5,5]	N[5]	3:4:3:1:	3:4:3:	4:4:1:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|C<4>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	104.8020	0.000	1	104.8020	0.000	1	102.9093	2.717	3	102.9093	2.717	3	104.5773	6.954	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5,5]	N[5]	3:4:3:1:	3:4:3:	4:4:1:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(H)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	101.9630	0.246	2	101.9630	0.061	2	102.9093	2.717	3	102.9093	2.717	3	104.5773	6.954	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5,5]	N[5]	4:3:3:1:	3:4:3:	4:4:2:	C[5,5]-4:N[5,5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:O-2:	C[5,5](C[5,5]C[5,6a]C[5]O[5])(N[5,5]C[5,6a]C[5])(N[5]C[5]O)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(C[5]C[5]O)	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(OH)	C[5,5](C[5,5]C[5,6a]C[5]O[5])(N[5,5]C[5,6a]C[5])(N[5]C[5]O)(H){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(C[5]C[5]O){1|H<1>,2|C<3>,2|O<2>,3|C<4>}	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(OH){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	102.1170	0.000	1	102.1170	0.000	1	102.1170	0.000	1	102.1170	0.000	1	104.5773	6.954	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5]	N[5,5]	3:3:3:1:	4:4:1:	4:4:2:	N[5,5]-3:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C[5]-4:O[5]-2:	C[5,5](N[5,5]C[5]O[5])(N[5]C[5]Pt)(N[5]C[5]H)(H)	N[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CC)(H)	N[5,5](C[5,5]N[5]2H)(C[5]C[5]CC)(O[5]C[5])	C[5,5](N[5,5]C[5]O[5])(N[5]C[5]Pt)(N[5]C[5]H)(H){5|C<4>}	N[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CC)(H){1|Pt<4>,1|C<3>,1|O<2>,2|C<4>}	N[5,5](C[5,5]N[5]2H)(C[5]C[5]CC)(O[5]C[5]){1|Pt<4>,1|H<1>,3|C<4>}	108.9465	0.400	2	108.9465	0.160	2	108.9465	0.160	2	108.9465	0.160	2	106.2187	22.403	3	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5]	N[5,5]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:N[5,5]-3:Ge[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-3:C[5]-3:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C)	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N)	N[5,5](C[5,5]C[6a]Ge[5]N[5])(C[5]C[6a]N[5])(C[5]C[5]H)	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C){4|C<3>,4|H<1>}	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N){1|H<1>,1|I<1>,1|N<3>,3|C<3>}	N[5,5](C[5,5]C[6a]Ge[5]N[5])(C[5]C[6a]N[5])(C[5]C[5]H){1|H<1>,1|I<1>,6|C<3>}	100.7630	0.000	1	100.7630	0.000	1	100.7630	0.000	1	100.7630	0.000	1	106.2187	22.403	3	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	3:3:3:3:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]C)(C[5]N[5]C){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	101.7740	0.000	1	101.7740	0.000	1	101.7740	0.000	1	101.7740	0.000	1	102.9584	25.967	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	3:3:3:3:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:C[5]-3:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]C)(C[5]N[5]C){1|C<4>,6|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<3>,2|H<1>,8|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<3>,2|H<1>,7|C<3>}	98.4360	0.000	1	98.4360	0.000	1	98.4360	0.000	1	98.4360	0.000	1	102.9584	25.967	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	3:3:3:3:	4:4:4:	4:4:1:	C[5,6a]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CC[6a]HH)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,5]C[6a]H)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5,5]C[5,6a]C[5]2)(CC[6a]HH){2|H<1>,2|N<3>,2|O<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,5]C[6a]H)(H){1|C<4>,1|N<3>,1|O<1>,6|C<3>}	106.0245	0.002	2	106.0245	0.000	2	106.0245	0.000	2	106.0245	0.000	2	102.9584	25.967	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	3:3:4:1:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:C[5,5]-4:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5](N[5]C[6a]C[5])2(C[5,5]N[5]2H)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]N[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]N[5]HH)	C[5,5](N[5]C[6a]C[5])2(C[5,5]N[5]2H)(H){4|H<1>,6|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	114.4290	0.000	1	114.4290	0.000	1	114.4290	0.000	1	114.4290	0.000	1	102.9584	25.967	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	3:3:4:3:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]C)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]C){7|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<3>,3|H<1>,8|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<3>,3|H<1>,7|C<3>}	99.8858	0.000	1	99.8858	0.000	1	99.9844	0.042	4	99.9844	0.042	4	102.9584	25.967	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	3:3:4:3:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]S)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]N[5]S){7|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<3>,1|S<1>,3|H<1>,7|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<3>,1|S<1>,3|H<1>,6|C<3>}	100.1515	0.059	2	100.1515	0.003	2	99.9844	0.042	4	99.9844	0.042	4	102.9584	25.967	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,5]	N[5]	N[5]	3:3:4:3:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]S[5]N)	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]S[5]N){6|C<3>}	N[5](C[5,5]C[5]2N[5])(C[5]C[6a]N[5])(C[6a]C[6a]2){1|N<2>,1|S<2>,3|H<1>,7|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,1|S<2>,3|H<1>,6|C<3>}	99.7487	0.000	1	99.7487	0.000	1	99.9844	0.042	4	99.9844	0.042	4	102.9584	25.967	9	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,5,6]	N[5]	3:3:3:1:	4:4:4:	4:3:1:	N[5,5,6]-3:C[6,6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5,6]-4:C[5,5]-4:	C[5,6]-4:C[5]-3:H-1:	C[5,6](N[5,5,6]C[5,5]C[5,6])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)(H)	N[5,5,6](C[5,6]C[6,6a]N[5]H)(C[5,6]C[5,5]C[6]H)(C[5,5]C[5]2H)	N[5](C[5,6]N[5,5,6]C[6,6a]H)(C[5]C[5,5]C[5])(H)	C[5,6](N[5,5,6]C[5,5]C[5,6])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)(H){3|C<3>,3|C<4>,3|H<1>}	N[5,5,6](C[5,6]C[6,6a]N[5]H)(C[5,6]C[5,5]C[6]H)(C[5,5]C[5]2H){4|H<1>,6|C<3>}	N[5](C[5,6]N[5,5,6]C[6,6a]H)(C[5]C[5,5]C[5])(H){1|H<1>,2|C<4>,4|C<3>}	102.3150	0.000	1	102.3150	0.000	1	102.3150	0.000	1	102.3150	0.000	1	102.3150	0.000	1	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,5]	N[5]	3:4:4:3:	4:4:2:	4:3:4:	N[5,5]-3:C[6]-4:C[6]-4:N[5]-3:	C[5,5]-4:C[5,6]-4:O[5]-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6](N[5,5]C[5,5]O[5])(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5,6]C[6]2N[5])(O[5]C[5,5])	N[5](C[5,6]N[5,5]C[6]2)(C[5]C[5,5]O)(CH3)	C[5,6](N[5,5]C[5,5]O[5])(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C){1|O<1>,4|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5,6]C[6]2N[5])(O[5]C[5,5]){1|O<1>,5|H<1>,6|C<4>}	N[5](C[5,6]N[5,5]C[6]2)(C[5]C[5,5]O)(CH3){1|O<2>,4|C<4>,4|H<1>}	103.9080	0.000	1	103.9080	0.000	1	103.9080	0.000	1	104.0290	0.029	2	104.0290	0.029	2	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,5]	N[5]	3:4:4:3:	4:4:2:	4:3:4:	N[5,5]-3:C[6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[5,5]-4:O[5]-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6](N[5,5]C[5,5]O[5])(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C)	N[5,5](C[5,6]C[6]2N[5])(C[5,5]C[5]2H)(O[5]C[5])	N[5](C[5,6]N[5,5]C[6]2)(C[5]C[5,5]O)(CH3)	C[5,6](N[5,5]C[5,5]O[5])(C[6]C[6]CH)(C[6]C[6]HH)(N[5]C[5]C){1|O<1>,4|C<4>,4|H<1>}	N[5,5](C[5,6]C[6]2N[5])(C[5,5]C[5]2H)(O[5]C[5]){1|O<1>,5|C<4>,6|H<1>}	N[5](C[5,6]N[5,5]C[6]2)(C[5]C[5,5]O)(CH3){1|O<2>,4|C<4>,4|H<1>}	104.1500	0.000	1	104.1500	0.000	1	104.1500	0.000	1	104.0290	0.029	2	104.0290	0.029	2	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,6]	N[5]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(H){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|O<1>,2|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,5|C<3>}	102.3060	0.000	1	102.3060	0.000	1	102.3060	0.000	1	102.3060	0.000	1	102.4213	2.796	8	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,6]	N[5]	3:3:3:3:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:C[6a]-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH)	N[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,1|O<1>,6|H<1>,7|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|O<1>,2|H<1>,7|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,7|C<3>}	99.9677	0.000	1	99.9677	0.000	1	99.9677	0.000	1	99.9677	0.000	1	102.4213	2.796	8	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,6]	N[5]	3:3:4:3:	4:3:4:	4:4:1:	N[5,6]-3:C[6a]-3:C[6]-4:N[5]-3:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:C[5]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6a]C[6])(C[5]C[5]HH)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H)	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H){5|C<3>,7|H<1>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6a]C[6])(C[5]C[5]HH){1|C<4>,5|C<3>,5|H<1>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H){1|C<4>,3|C<3>,4|H<1>}	105.0760	0.000	1	105.0760	0.000	1	105.0760	0.000	1	105.0760	0.000	1	102.4213	2.796	8	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,6]	N[5]	3:3:4:4:	3:4:3:	3:4:1:	N[5,6]-3:N[5]-3:C[6]-4:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6a]-3:C[5,6]-4:H-1:	C[5,6](N[5,6]C[5,6a]C[6])(N[5]C[5,6a]H)(C[6]C[6]HH)(CH3)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]C)(C[6]C[6]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]C)(H)	C[5,6](N[5,6]C[5,6a]C[6])(N[5]C[5,6a]H)(C[6]C[6]HH)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]C)(C[6]C[6]O){1|C<4>,2|C<3>,6|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6]C)(H){1|C<4>,3|C<3>,3|H<1>}	100.9420	0.000	1	100.9420	0.000	1	100.9420	0.000	1	100.9420	0.000	1	102.4213	2.796	8	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,6]	N[5]	3:4:3:1:	4:4:4:	4:3:4:	N[5,6]-3:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[5,5]-4:C[6]-4:	C[5,6]-4:C[5]-3:C-4:	C[5,6](N[5,6]C[5,5]C[6])(C[6]N[6]HH)(N[5]C[5]C)(H)	N[5,6](C[5,6]C[6]N[5]H)(C[5,5]C[5]3)(C[6]C[6]CH)	N[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]O)(CCHH)	C[5,6](N[5,6]C[5,5]C[6])(C[6]N[6]HH)(N[5]C[5]C)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[6]N[5]H)(C[5,5]C[5]3)(C[6]C[6]CH){1|N<3>,2|O<1>,3|C<4>,6|H<1>}	N[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]O)(CCHH){1|N<3>,2|H<1>,3|C<4>}	101.1880	0.000	1	101.1880	0.000	1	101.1880	0.000	1	101.1880	0.000	1	102.4213	2.796	8	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,6]	N[5]	3:4:3:4:	4:4:3:	4:4:1:	N[5,6]-3:C[6]-4:N[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]H)(CH3)	N[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]HH)(C[6]C[6]N)	N[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HH)(N[5]C[5]H)(CH3){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6]N[5]C)(C[5]C[5]HH)(C[6]C[6]N){1|C<4>,1|N<3>,5|H<1>}	N[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,4|H<1>}	103.2440	0.000	1	103.2440	0.000	1	103.2440	0.000	1	103.2440	0.000	1	102.4213	2.796	8	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,6]	N[5]	4:3:3:1:	4:3:3:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[6,6a]-3:C[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6](C[5,5,6]N[5,5]N[5,6]N[5])(N[5,6]C[6,6a]C[5])(N[5]C[5]C)(H)	N[5,6](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]H)	N[5](C[5,6]C[5,5,6]N[5,6]H)(C[5]C[5]H)(CC[6a]HH)	C[5,6](C[5,5,6]N[5,5]N[5,6]N[5])(N[5,6]C[6,6a]C[5])(N[5]C[5]C)(H){1|C<4>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]H){1|C<4>,2|C<3>,2|H<1>,3|N<3>}	N[5](C[5,6]C[5,5,6]N[5,6]H)(C[5]C[5]H)(CC[6a]HH){1|C<3>,1|H<1>,3|N<3>}	103.8130	0.000	1	103.8130	0.000	1	103.3235	0.479	2	103.3235	0.479	2	102.4213	2.796	8	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5,6]	N[5]	4:3:3:1:	4:3:3:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[6,6a]-3:C[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6](C[5,5,6]N[5,5]N[5,6]N[5])(N[5,6]C[6,6a]C[5])(N[5]C[5]C)(H)	N[5,6](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]H)	N[5](C[5,6]C[5,5,6]N[5,6]H)(C[5]C[5]H)(CH3)	C[5,6](C[5,5,6]N[5,5]N[5,6]N[5])(N[5,6]C[6,6a]C[5])(N[5]C[5]C)(H){1|C<4>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]H){1|C<4>,2|C<3>,2|H<1>,3|N<3>}	N[5](C[5,6]C[5,5,6]N[5,6]H)(C[5]C[5]H)(CH3){1|C<3>,1|H<1>,3|N<3>}	102.8340	0.000	1	102.8340	0.000	1	103.3235	0.479	2	103.3235	0.479	2	102.4213	2.796	8	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5,6]	N[5]	N[5]	3:4:4:3:	4:4:1:	4:3:1:	N[5]-3:C[6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6](N[5]C[5,6]H)(C[6]C[6]HH)2(N[5]C[5]H)	N[5](C[5,6]C[5]C[6]2)(C[5,6]C[6]2N[5])(H)	N[5](C[5,6]C[6]2N[5])(C[5]C[5,6]O)(H)	C[5,6](N[5]C[5,6]H)(C[6]C[6]HH)2(N[5]C[5]H){1|O<1>,3|C<4>,4|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5,6]C[6]2N[5])(H){1|O<1>,4|C<4>,9|H<1>}	N[5](C[5,6]C[6]2N[5])(C[5]C[5,6]O)(H){4|C<4>,5|H<1>}	103.0470	0.000	1	103.0470	0.000	1	103.0470	0.000	1	103.0470	0.000	1	103.0470	0.000	1	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5,5,6]	N[5]	3:3:4:4:	4:4:4:	4:3:4:	N[5,5,6]-3:N[5]-3:C-4:C-4:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:	C[5]-4:C[5]-3:C-4:	C[5](N[5,5,6]C[5,5,6]2)(N[5]C[5]C)(CH3)2	N[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]N[5]CC)	N[5](C[5]N[5,5,6]CC)(C[5]C[5,5,6]O)(CCHH)	C[5](N[5,5,6]C[5,5,6]2)(N[5]C[5]C)(CH3)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]N[5]CC){1|H<1>,1|S<2>,2|O<1>,3|C<4>}	N[5](C[5]N[5,5,6]CC)(C[5]C[5,5,6]O)(CCHH){1|H<1>,2|C<4>}	103.7400	0.000	1	103.7400	0.000	1	103.7400	0.000	1	103.7400	0.000	1	103.7400	0.000	1	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5,5]	N[5]	3:3:3:3:	3:4:4:	4:3:3:	N[5,5]-3:N[5]-3:C[6a]-3:C[6a]-3:	N[5,5]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-3:C[6a]-3:	C[5](N[5,5]C[5,5]N[5,5])(N[5]C[6a]C[5])(C[6a]C[6a]2)2	N[5,5](N[5,5]C[5,6a]C[5])(C[5,5]C[5,6a]3)(C[5]C[6a]2N[5])	N[5](C[5]N[5,5]C[6a]2)(C[5]N[5,5]O)(C[6a]C[6a]2)	C[5](N[5,5]C[5,5]N[5,5])(N[5]C[6a]C[5])(C[6a]C[6a]2)2{10|C<3>,1|O<1>,4|H<1>}	N[5,5](N[5,5]C[5,6a]C[5])(C[5,5]C[5,6a]3)(C[5]C[6a]2N[5]){11|C<3>,1|O<1>}	N[5](C[5]N[5,5]C[6a]2)(C[5]N[5,5]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,7|C<3>}	101.4880	0.000	1	101.4880	0.000	1	101.4880	0.000	1	101.4880	0.000	1	101.8720	0.295	2	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5,5]	N[5]	3:3:4:4:	4:4:4:	4:3:3:	N[5,5]-3:N[5]-3:C-4:C-4:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[5]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[6a]C[5])(CH3)2	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]CC)	N[5](C[5]N[5,5]CC)(C[5]C[5,5]O)(C[6a]C[6a]2)	C[5](N[5,5]C[5,5]C[5])(N[5]C[6a]C[5])(CH3)2{1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]CC){1|C<3>,1|O<1>,4|H<1>}	N[5](C[5]N[5,5]CC)(C[5]C[5,5]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,3|H<1>}	102.2560	0.000	1	102.2560	0.000	1	102.2560	0.000	1	102.2560	0.000	1	101.8720	0.295	2	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5,6]	N[5,6]	3:3:1:1:	3:4:4:	4:4:4:	N[5,6]-3:N[5,6]-3:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-4:C[5]-4:	C[5](N[5,6]C[6,6a]C[5,6])(N[5,6]C[5,6]C[6])(H)2	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[6]H)(C[5]N[5,6]HH)	N[5,6](C[5,6]C[5,6]N[6]H)(C[6]C[6,6a]HH)(C[5]N[5,6]HH)	C[5](N[5,6]C[6,6a]C[5,6])(N[5,6]C[5,6]C[6])(H)2{2|N<3>,3|C<3>,4|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[6]H)(C[5]N[5,6]HH){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]N[6]H)(C[6]C[6,6a]HH)(C[5]N[5,6]HH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	101.9290	0.000	1	101.9290	0.000	1	101.9290	0.000	1	101.9290	0.000	1	101.9290	0.000	1	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5,6]	N[5]	3:3:3:1:	4:3:3:	4:4:4:	N[5,6]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:C[5]-4:C-4:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(N[5]C[5]C)(H)	N[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6]H)	N[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]HH)(CC[6]HH)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	N[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]HH)(CC[6]HH){1|N<2>,3|C<3>}	100.6270	0.000	1	100.6270	0.000	1	100.6270	0.000	1	100.6270	0.000	1	100.6270	0.000	1	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	3:4:3:	4:3:3:	N[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:N[5]-3:C-3:	C[5](N[5]C[6a]C[5])(N[5]N[5]C)(H)2	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]N[5]S)	N[5](C[5]N[5]HH)(N[5]C[5]H)(CCO)	C[5](N[5]C[6a]C[5])(N[5]N[5]C)(H)2{1|H<1>,1|S<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]N[5]S){3|C<3>,3|H<1>}	N[5](C[5]N[5]HH)(N[5]C[5]H)(CCO){1|C<3>,1|S<1>}	101.5840	0.000	1	101.5840	0.000	1	101.5840	0.000	1	101.5840	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	3:4:3:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)2	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O)	N[5](C[5]C[5]CC)(C[5]N[5]HH)(CCCH)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)2{1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]HH)(CCCH){1|C<3>,1|O<1>}	105.1530	0.000	1	105.1530	0.000	1	105.0040	0.042	3	105.0040	0.042	3	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	3:4:3:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)2	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCHH)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)2{1|C<4>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCHH){1|O<1>,3|C<3>}	105.0880	0.000	1	105.0880	0.000	1	105.0040	0.042	3	105.0040	0.042	3	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	3:4:3:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)2	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CCHH)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)2{1|H<1>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CCHH){1|O<1>,3|C<3>}	104.7710	0.000	1	104.7710	0.000	1	105.0040	0.042	3	105.0040	0.042	3	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	3:4:4:	3:4:3:	N[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[6]-3:C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C[6])(H)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HH)	N[5](C[6]C[6]N[6])(C[5]N[5]HH)(C[5]C[5]Ir)	C[5](N[5]C[6a]C[5])(N[5]C[5]C[6])(H)2{1|Ir<6>,1|N<3>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HH){1|Ir<6>,2|C<4>,3|C<3>}	N[5](C[6]C[6]N[6])(C[5]N[5]HH)(C[5]C[5]Ir){3|C<3>,3|H<1>}	101.2030	0.000	1	101.2030	0.000	1	101.2030	0.000	1	101.2030	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	3:4:4:	4:3:1:	N[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(H)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HH)	N[5](C[5]N[5]HH)(C[5]C[5]N)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(H)2{1|N<2>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HH){1|N<2>,2|C<3>,3|H<1>}	N[5](C[5]N[5]HH)(C[5]C[5]N)(H){1|C<3>,2|H<1>}	100.9360	0.000	1	100.9360	0.000	1	100.9360	0.000	1	100.9360	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[5]-4:	C[5](N[5]C[5,5]C[6a])(N[5]C[6a]C[5])(H)2	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]N[5]HH)	N[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(C[5]N[5]HH)	C[5](N[5]C[5,5]C[6a])(N[5]C[6a]C[5])(H)2{2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]N[5]HH){1|N<2>,1|N<3>,4|H<1>,5|C<3>}	N[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(C[5]N[5]HH){2|H<1>,5|C<3>}	102.7460	0.000	1	102.7460	0.000	1	102.7460	0.000	1	102.7460	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:N-3:	C[5](N[5]C[5,5]N)2(H)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO)	C[5](N[5]C[5,5]N)2(H)2{2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO){1|C<3>,1|H<1>,3|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO){1|C<3>,2|H<1>,2|N<3>}	100.3790	0.000	1	100.3790	0.000	1	100.3790	0.000	1	100.3790	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	3:4:3:	N[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)2	N[5](C[5]C[5]C[6]H)(C[5]N[5]HH)(CCHH)	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)2{1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]C[6]H)(C[5]N[5]HH)(CCHH){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O){2|C<4>,2|H<1>,3|C<3>}	104.9720	0.000	1	104.9720	0.000	1	104.9720	0.000	1	104.9720	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:3:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(H)2	N[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HH)	N[5](C[5]N[5]HH)(C[5]C[5]O)(CC3)	C[5](N[5]C[5]C)2(H)2{1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HH){1|C<4>,1|O<1>}	N[5](C[5]N[5]HH)(C[5]C[5]O)(CC3){1|H<1>,2|C<4>}	102.6160	0.000	1	102.6160	0.000	1	102.6085	0.000	2	102.6085	0.000	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:3:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(H)2	N[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3)	N[5](C[5]N[5]HH)(C[5]C[5]O)(CCCH)	C[5](N[5]C[5]C)2(H)2{1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]HH)(CH3){1|C<4>,1|O<1>}	N[5](C[5]N[5]HH)(C[5]C[5]O)(CCCH){1|H<1>,2|C<4>}	102.6010	0.000	1	102.6010	0.000	1	102.6085	0.000	2	102.6085	0.000	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])2(CC[6a]O)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[6a]C[5])2(CC[6a]O)(H){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH){3|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH){3|C<3>,4|H<1>}	103.1710	0.000	1	103.1710	0.000	1	103.1710	0.000	1	102.7410	0.370	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5](N[5]C[5,6a]C)2(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CN[5a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CN[5a]HH)	C[5](N[5]C[5,6a]C)2(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CN[5a]HH){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CN[5a]HH){1|C<4>,1|H<1>,4|C<3>}	102.3110	0.000	1	102.3110	0.000	1	102.3110	0.000	1	102.7410	0.370	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:3:2:	4:3:3:	N[5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(O[5]C[5])	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	C[5](N[5]C[6a]C[5])(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(O[5]C[5]){1|O<1>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O){2|H<1>,5|C<3>}	101.6900	0.000	1	101.6900	0.000	1	101.6900	0.000	1	101.6900	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:3:3:	4:2:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:O[5]-2:C-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]N)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]N){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|N<2>,3|C<3>}	102.5103	0.511	3	102.5103	0.261	3	102.5103	0.261	3	102.5103	0.261	3	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])2(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])2(C[6a]C[6a]2)(H){6|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){2|F<1>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){2|F<1>,2|H<1>,5|C<3>}	101.3880	0.000	1	101.3880	0.000	1	101.3880	0.000	1	101.3880	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:3:4:	4:4:1:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:H-1:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CH3)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>}	103.2810	0.000	1	103.2810	0.000	1	103.2810	0.000	1	103.8090	0.558	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:3:4:	4:4:1:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){4|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,3|C<3>}	104.3370	0.000	1	104.3370	0.000	1	104.3370	0.000	1	103.8090	0.558	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:3:4:	4:4:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]C)(H){4|H<1>,6|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH){1|H<1>,6|C<3>}	101.6480	0.000	1	101.6480	0.000	1	101.6480	0.000	1	101.6480	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:1:	4:3:1:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-3:H-1:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(H)	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)2(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	102.9710	0.000	1	102.9710	0.000	1	102.9710	0.000	1	102.9710	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:1:	4:3:2:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-3:N-2:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]N)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(NC)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]N)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|N<2>,1|O<1>,2|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(NC){1|C<4>,2|C<3>,2|H<1>}	104.1720	0.429	3	104.1720	0.184	3	104.1720	0.184	3	104.1720	0.184	3	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:3:	4:4:1:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:H-1:	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C[6a])(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(H)	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C[6a])(N[5]C[5,5]H)(H){1|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,1|O<1>,3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(H){1|N<2>,1|N<3>,1|O<1>,6|C<3>}	104.5570	0.000	1	104.5570	0.000	1	104.5570	0.000	1	104.5570	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:3:	4:4:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:S-4:	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO)	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,1|S<4>,3|H<1>,7|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO){7|C<3>}	102.2310	0.000	1	102.2310	0.000	1	102.2310	0.000	1	102.2310	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:4:	4:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:S-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H){1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH){1|O<1>,1|S<4>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	100.5910	0.000	1	100.5910	0.000	1	100.5910	0.000	1	101.0245	0.376	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:4:	4:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[5]-4:	C[5]-4:C[5]-3:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]2H)(C[5]C[5]CH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CCHH)	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]C)(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]2H)(C[5]C[5]CH){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	101.4580	0.000	1	101.4580	0.000	1	101.4580	0.000	1	101.0245	0.376	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:N[5]-3:N[5]-3:Ge-2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(GeF)	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(GeF){2|C<3>,2|F<1>,2|H<1>}	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	101.2370	0.000	1	101.2370	0.000	1	101.2370	0.000	1	101.2370	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:4:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:N[5]-2:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH)	N[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5])	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2){1|H<1>,1|N<3>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,6|C<3>}	98.1553	0.000	1	98.1553	0.000	1	98.1553	0.000	1	97.8974	0.133	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:3:4:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:N[5]-2:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5])	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C){1|H<1>,1|N<2>,5|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,6|C<3>}	97.6395	0.000	1	97.6395	0.000	1	97.6395	0.000	1	97.8974	0.133	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:1:	3:4:3:	4:4:4:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CH3)(H)	N[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]O)	N[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(CH3)(H){1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH){1|C<3>,1|O<1>}	103.2750	0.000	1	103.2750	0.000	1	103.2750	0.000	1	103.2750	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:1:	4:3:4:	4:4:3:	N[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5]C[5]C)2(CC3)(H)	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3)	N[5](C[5]C[5]CH)(C[5]N[5]CH)(COO)	C[5](N[5]C[5]C)2(CC3)(H){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]CH)(COO){1|C<4>,1|O<1>}	100.9960	0.000	1	100.9960	0.000	1	100.9960	0.000	1	100.9960	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5]-4:N-3:	C[5](N[5]C[5,6]N)2(C[5]N[5]2H)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	C[5](N[5]C[5,6]N)2(C[5]N[5]2H)(H){2|C<4>,2|H<1>,4|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<3>,1|C<4>,2|H<1>,4|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<4>,2|H<1>,5|N<3>}	100.0980	0.000	1	100.0980	0.000	1	100.0980	0.000	1	100.0980	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:1:	4:4:4:	4:3:4:	N[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)2(CC3)(H)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CH)(CH3)	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3)	C[5](N[5]C[5]C)2(CC3)(H){1|O<1>,2|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CH)(CH3){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>}	102.6230	0.000	1	102.6230	0.000	1	102.6230	0.000	1	102.6230	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:1:	4:4:4:	4:4:3:	N[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-3:	C[5](N[5]C[5]C)2(CCCS)(H)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCHH)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO)	C[5](N[5]C[5]C)2(CCCS)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCHH){1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO){1|C<4>,2|H<1>}	103.7190	0.000	1	103.7190	0.000	1	103.7190	0.000	1	103.7190	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:3:	3:4:3:	3:4:2:	N[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5])	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C){2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]){2|H<1>,4|C<3>}	99.2864	0.000	1	99.2864	0.000	1	99.2864	0.000	1	99.2864	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:4:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C-4:C-4:	C[5,6]-3:C[5]-4:C-4:	C[5,6]-3:C[5]-4:C-4:	C[5](N[5]C[5,6]C)2(CH3)2	N[5](C[5,6]C[5,6]C[6])(C[5]N[5]CC)(CH3)	N[5](C[5,6]C[5,6]C[6])(C[5]N[5]CC)(CH3)	C[5](N[5]C[5,6]C)2(CH3)2{2|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]N[5]CC)(CH3){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]N[5]CC)(CH3){1|C<4>,1|O<1>,2|C<3>}	100.1000	0.000	1	100.1000	0.000	1	100.1000	0.000	1	100.1000	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:4:	4:4:2:	4:3:4:	N[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	N[5](C[5]C[5]HH)(C[5]N[5]CC)(OC)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CC)(OC){1|C<4>,1|O<1>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|O<2>,2|H<1>}	103.3890	0.000	1	103.3890	0.000	1	101.7765	5.200	2	101.7765	5.200	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:4:	4:4:2:	4:3:4:	N[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(OH)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(OH){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|O<2>}	100.1640	0.000	1	100.1640	0.000	1	101.7765	5.200	2	101.7765	5.200	2	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:4:	4:4:4:	4:3:1:	N[5]-3:N[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-3:O-1:	C[5](N[5]C[5]C)(N[5]C[5]O)(CH3)2	N[5](C[5]C[5]CC)(C[5]N[5]CC)(CH3)	N[5](C[5]N[5]CC)(C[5]C[5]Se)(O)	C[5](N[5]C[5]C)(N[5]C[5]O)(CH3)2{1|Se<2>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]CC)(CH3){1|Se<2>,1|O<1>}	N[5](C[5]N[5]CC)(C[5]C[5]Se)(O){3|C<4>}	99.9547	0.000	1	99.9547	0.000	1	99.9547	0.000	1	99.9547	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP2_SP3	C[5]	N[5]	N[5]	3:3:4:4:	4:4:4:	4:3:4:	N[5]-3:N[5]-3:C-4:C-4:	C[6]-4:C[5]-4:C[5]-4:	C[5]-4:C[5]-3:C-4:	C[5](N[5]C[5]C[6])(N[5]C[5]C)(CH3)2	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]N[5]CC)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	C[5](N[5]C[5]C[6])(N[5]C[5]C)(CH3)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]N[5]CC){1|C<3>,1|H<1>,2|O<1>,3|C<4>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|H<1>,2|C<4>}	100.4310	0.000	1	100.4310	0.000	1	100.4310	0.000	1	100.4310	0.000	1	102.1581	3.392	43	102.8567	6.602	90
474	542	542	5:SP3_SP3_SP3	C[3x5]	N[5,5]	N[5,5]	3:3:3:1:	4:4:4:	4:4:4:	N[5,5]-3:N[5,5]-3:N[5,5]-3:H-1:	C[3x5]-4:C[5]-4:C[5]-4:	C[3x5]-4:C[5]-4:C[5]-4:	C[3x5](N[5,5]C[5]2)3(H)	N[5,5](C[3x5]N[5,5]2H)(C[5]C[5]HH)2	N[5,5](C[3x5]N[5,5]2H)(C[5]C[5]HH)2	C[3x5](N[5,5]C[5]2)3(H){12|H<1>}	N[5,5](C[3x5]N[5,5]2H)(C[5]C[5]HH)2{2|C<4>,4|H<1>}	N[5,5](C[3x5]N[5,5]2H)(C[5]C[5]HH)2{2|C<4>,4|H<1>}	108.8250	0.059	3	108.8250	0.004	3	108.8250	0.004	3	108.8250	0.004	3	106.7208	5.625	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[3x5]	N[5,5]	N[5,5]	4:3:3:1:	4:3:3:	4:4:3:	C[5,5]-4:N[5,5]-3:N[5,5]-3:H-1:	C[3x5]-4:C[5,6a]-3:C[5]-3:	C[3x5]-4:C[5]-4:C[5]-3:	C[3x5](C[5,5]C[5,6a]C[5]O)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(H)	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O)	C[3x5](C[5,5]C[5,6a]C[5]O)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(H){1|O<1>,3|H<1>,4|C<3>}	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<3>}	104.1335	0.390	2	104.1335	0.152	2	104.1335	0.152	2	104.1335	0.152	2	106.7208	5.625	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[3x5]	N[5,5]	N[5,5]	4:3:3:2:	4:3:4:	4:4:3:	C[5,5]-4:N[5,5]-3:N[5,5]-3:O-2:	C[3x5]-4:C[5,6a]-3:C[5]-4:	C[3x5]-4:C[5]-4:C[5]-3:	C[3x5](C[5,5]C[5,6a]N[5]C)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(OH)	N[5,5](C[3x5]C[5,5]N[5,5]O)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)	N[5,5](C[3x5]C[5,5]N[5,5]O)(C[5]C[5]HH)(C[5]N[5]O)	C[3x5](C[5,5]C[5,6a]N[5]C)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(OH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5,5](C[3x5]C[5,5]N[5,5]O)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	N[5,5](C[3x5]C[5,5]N[5,5]O)(C[5]C[5]HH)(C[5]N[5]O){2|C<3>,2|C<4>,2|H<1>}	105.5830	0.000	1	105.5830	0.000	1	105.5830	0.000	1	105.5830	0.000	1	106.7208	5.625	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5,6]	N[5,5]	N[5,6]	3:4:3:4:	4:4:4:	4:3:4:	N[5,5]-3:C[5,6]-4:N[5,6]-3:C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:	C[5,5,6]-4:C[5,6]-3:C-4:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(N[5,6]C[5,6]C)(CH3)	N[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a])(CC[6a]HH)	N[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]O)(CC[6a]HH)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(N[5,6]C[5,6]C)(CH3){1|C<3>,1|O<1>,2|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a])(CC[6a]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]O)(CC[6a]HH){1|C<3>,2|C<4>,2|H<1>}	101.5590	0.000	1	101.5590	0.000	1	101.5590	0.000	1	101.5590	0.000	1	101.5590	0.000	1	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5,6]	N[5,5]	N[5]	3:4:3:3:	4:3:3:	4:3:4:	N[5,6]-3:C[5,6]-4:N[5,5]-3:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6]-4:C[5]-3:C-4:	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C)	N[5,5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)	N[5](C[5,5,6]C[5,6]N[5,5]N[5,6])(C[5]C[5]H)(CH3)	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C){1|C<4>,2|H<1>,6|C<3>}	N[5,5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H){1|C<4>,2|N<3>,3|C<3>,3|H<1>}	N[5](C[5,5,6]C[5,6]N[5,5]N[5,6])(C[5]C[5]H)(CH3){2|H<1>,2|N<3>,3|C<3>}	104.4485	0.064	2	104.4485	0.004	2	104.4485	0.004	2	104.4485	0.004	2	104.4485	0.004	2	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,5]	3:3:4:1:	4:4:3:	4:4:3:	N[5,5]-3:N[5,6]-3:C[5,6]-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:	C[5,5,6](N[5,5]C[5,5,6]C[6a])(N[5,6]C[5,6]C[6a])(C[5,6]N[5,6]HN)(H)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HN)(C[6a]C[6a]2)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)2(C[6a]C[6a]2)	C[5,5,6](N[5,5]C[5,5,6]C[6a])(N[5,6]C[5,6]C[6a])(C[5,6]N[5,6]HN)(H){1|N<3>,2|H<1>,5|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HN)(C[6a]C[6a]2){2|N<3>,3|C<3>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)2(C[6a]C[6a]2){2|N<3>,4|C<3>,4|H<1>}	101.5635	2.320	4	101.5635	5.381	4	101.5635	5.381	4	101.5635	5.381	4	102.6963	6.317	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,5]	3:4:3:3:	4:3:3:	4:3:3:	N[5,6]-3:C[5,6]-4:N[5,5]-3:N[5]-3:	C[5,5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,5,6]-4:C[5,6a]-3:C[5]-3:	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C)	N[5,6](C[5,5,6]C[5,6]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	N[5,5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)	C[5,5,6](N[5,6]C[5,6a]C[6,6a])(C[5,6]N[5,6]N[5]H)(N[5,5]C[5,6a]C[5])(N[5]C[5]C){1|C<4>,2|H<1>,6|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5,5]N[5])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){1|C<4>,2|N<3>,3|H<1>,6|C<3>}	N[5,5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]H){1|C<4>,2|N<3>,3|C<3>,3|H<1>}	104.9620	0.209	2	104.9620	0.044	2	104.9620	0.044	2	104.9620	0.044	2	102.6963	6.317	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	3:3:3:1:	4:4:2:	4:4:1:	N[5,5]-3:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:O[5]-2:	C[5,5]-4:C[5]-4:H-1:	C[5,5](N[5,5]C[5]O[5])(N[5]C[5]Pt)(N[5]C[5]H)(H)	N[5,5](C[5,5]N[5]2H)(C[5]C[5]CC)(O[5]C[5])	N[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CC)(H)	C[5,5](N[5,5]C[5]O[5])(N[5]C[5]Pt)(N[5]C[5]H)(H){1|N<3>,4|C<4>}	N[5,5](C[5,5]N[5]2H)(C[5]C[5]CC)(O[5]C[5]){1|Pt<4>,1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]N[5,5]N[5]H)(C[5]C[5]CC)(H){1|Pt<4>,1|C<3>,1|O<2>,2|C<4>}	109.0440	0.000	1	109.0440	0.000	1	109.0440	0.000	1	109.0440	0.000	1	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	3:3:3:3:	4:3:3:	4:4:3:	C[5,6a]-3:N[5,5]-3:C[5]-3:N[5]-3:	C[5,5]-4:N[5,5]-3:C[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]N[5,5]C[5])(C[5]N[5]O)(N[5]C[5]C)	N[5,5](C[5,5]C[5,6a]C[5]N[5])(N[5,5]C[5]2)(C[5]C[5]O)	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]N[5,5]C[5])(C[5]N[5]O)(N[5]C[5]C){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	N[5,5](C[5,5]C[5,6a]C[5]N[5])(N[5,5]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO){1|C<4>,1|N<3>,1|O<1>,5|C<3>}	100.7210	0.000	1	100.7210	0.000	1	100.7210	0.000	1	100.7210	0.000	1	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	3:3:3:4:	4:3:3:	4:3:1:	N[5,5]-3:N[5]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[5]C[5]HH)	N[5,5](C[5,5]C[6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	N[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|O<1>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){4|C<3>,6|H<1>}	N[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,3|H<1>,5|C<3>}	102.3540	0.000	1	102.3540	0.000	1	102.3540	0.000	1	102.3540	0.000	1	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	3:4:3:1:	3:4:3:	4:4:1:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|C<4>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]CC)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	104.8760	0.000	1	104.8760	0.000	1	104.8760	0.000	1	104.8760	0.000	1	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	3:4:3:1:	4:4:4:	4:4:4:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5,5](C[5,5]C[5]N[5]H)(C[5,5]C[5]3)(C[5]C[5]HH)	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<2>,1|C<3>,1|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5,5]C[5]3)(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|C<2>,6|H<1>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<2>,2|C<4>,3|H<1>}	106.0420	0.000	1	106.0420	0.000	1	106.0420	0.000	1	105.3768	0.161	5	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	3:4:3:1:	4:4:4:	4:4:4:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH)	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]HH){1|H<1>,2|C<3>,3|C<4>}	105.2690	0.000	1	105.2690	0.000	1	105.2105	0.030	4	105.3768	0.161	5	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	3:4:3:1:	4:4:4:	4:4:4:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CC)(C[5]C[5]HH)	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CC)(C[5]C[5]HH){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<3>,2|C<4>,3|H<1>}	105.2160	0.000	1	105.2160	0.000	1	105.2105	0.030	4	105.3768	0.161	5	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	3:4:3:1:	4:4:4:	4:4:4:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(C[5]C[5]HH)	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<2>,1|C<3>,6|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(C[5]C[5]HH){1|C<4>,2|C<2>,4|H<1>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<2>,2|C<4>,3|H<1>}	105.3830	0.000	1	105.3830	0.000	1	105.2105	0.030	4	105.3768	0.161	5	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	3:4:3:1:	4:4:4:	4:4:4:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH)	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH){1|C<4>,3|C<3>,5|H<1>}	N[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CC[6a]HH){2|C<3>,2|C<4>,2|H<1>}	104.9740	0.000	1	104.9740	0.000	1	105.2105	0.030	4	105.3768	0.161	5	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	4:3:3:1:	3:4:3:	4:4:4:	C[5,5]-4:N[5,5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:C[5]-4:S-4:	C[5,5](C[5,5]C[5,6a]C[5]O[5])(N[5,5]C[5,6a]C[5])(N[5]C[5]S)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(C[5]C[5]O)	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO)	C[5,5](C[5,5]C[5,6a]C[5]O[5])(N[5,5]C[5,6a]C[5])(N[5]C[5]S)(H){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(C[5]C[5]O){1|H<1>,1|O<2>,1|S<4>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]CC)(SCOO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	103.0330	0.000	1	103.0330	0.000	1	103.0330	0.000	1	103.0330	0.000	1	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	4:3:3:1:	3:4:4:	4:3:4:	P[5]-4:N[5,5]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5](P[5]C[5,6a]C[3x6]2)(N[5,5]C[5,6a]C[5])(N[5]C[6a]C[5])(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]P[5]H)(C[5]C[5]HH)	N[5](C[5,5]N[5,5]P[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[5,5](P[5]C[5,6a]C[3x6]2)(N[5,5]C[5,6a]C[5])(N[5]C[6a]C[5])(H){4|C<3>,4|H<1>,6|C<4>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]P[5]H)(C[5]C[5]HH){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,5]N[5,5]P[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){2|C<4>,4|C<3>,4|H<1>}	106.6750	0.000	1	106.6750	0.000	1	106.6750	0.000	1	106.6750	0.000	1	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	4:3:3:1:	4:4:4:	4:4:4:	C[5,5]-4:N[5,5]-3:N[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(N[5]C[5]C)(H)	N[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(N[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5,5]N[5]H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,3|C<3>,6|H<1>}	N[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<3>,2|C<4>,3|H<1>}	105.1860	0.000	1	105.1860	0.000	1	105.1860	0.000	1	105.1860	0.000	1	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5,5]	N[5]	4:3:3:3:	4:3:3:	4:3:1:	C[5,6]-4:N[5,5]-3:N[5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,6]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)	N[5](C[5,5]C[5,6]N[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(H)	C[5,5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2){1|O<1>,2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O){2|C<4>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6]N[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(H){2|C<4>,2|H<1>,5|C<3>}	100.6140	0.000	1	100.6140	0.000	1	100.6140	0.000	1	100.6140	0.000	1	104.5682	5.546	13	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5,5]	3:4:3:1:	4:4:4:	3:4:3:	N[5,5]-3:C[5]-4:N[5]-3:H-1:	C[5,5]-4:C[6]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]C[6])(H)	N[5](C[5,5]N[5,5]C[5]H)(C[6]C[6,6a]N[6]H)(C[5]C[5]CH)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CO)(N[5]C[5]C[6])(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,5]N[5,5]C[5]H)(C[6]C[6,6a]N[6]H)(C[5]C[5]CH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	101.0480	0.000	1	101.0480	0.000	1	101.0480	0.000	1	101.0480	0.000	1	101.0480	0.000	1	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	3:3:3:2:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](N[5]C[5]C)3(O[5]C[5])	N[5](C[5,5]N[5]2O[5])(C[5]C[6a]C[5]H)(CH3)	N[5](C[5,5]N[5]2O[5])(C[5]C[6a]C[5]H)(CH3)	C[5,5](N[5]C[5]C)3(O[5]C[5]){4|C<3>,4|H<1>}	N[5](C[5,5]N[5]2O[5])(C[5]C[6a]C[5]H)(CH3){1|H<1>,3|C<3>,4|C<4>}	N[5](C[5,5]N[5]2O[5])(C[5]C[6a]C[5]H)(CH3){1|H<1>,3|C<3>,4|C<4>}	102.5600	0.000	1	102.5600	0.000	1	102.5600	0.000	1	102.5600	0.000	1	103.3579	9.967	17	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	3:3:3:3:	3:4:4:	3:4:4:	C[5]-3:C[5]-3:N[5]-3:N[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5](C[5]C[5,6a]O)2(N[5]C[5,6a]C)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CH3)	C[5,5](C[5]C[5,6a]O)2(N[5]C[5,6a]C)2{4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CH3){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CH3){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	103.1610	0.000	1	103.1610	0.000	1	103.1610	0.000	1	103.1610	0.000	1	103.3579	9.967	17	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	3:3:3:3:	4:4:3:	4:4:1:	C[5,6a]-3:N[5]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CC)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5]N[5]O)(N[5]C[5]H){1|C<4>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,3|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CC)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	104.1445	0.032	2	104.1445	0.001	2	104.1445	0.001	2	104.1445	0.001	2	103.3579	9.967	17	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	3:3:3:3:	4:4:4:	4:4:4:	C[5]-3:C[5]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](C[5]C[5,6a]O)2(N[5]C[5]C)2	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)	C[5,5](C[5]C[5,6a]O)2(N[5]C[5]C)2{2|C<3>,4|H<1>}	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	104.4078	0.688	6	104.4078	0.473	6	104.4078	0.473	6	104.4078	0.473	6	103.3579	9.967	17	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	3:3:4:3:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CC)(C[5]N[5]S)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CC)(C[5]N[5]S){1|O<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|H<1>,1|N<3>,1|S<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|H<1>,1|N<3>,1|S<1>,3|C<3>,3|C<4>}	101.9520	0.000	1	101.9520	0.000	1	101.9775	0.001	2	101.9775	0.001	2	103.3579	9.967	17	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	3:3:4:3:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C[5]-4:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]S[5]N)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH)	C[5,5](N[5]C[5,6a]C)2(C[5]C[5]CH)(C[5]S[5]N){3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|N<2>,1|S<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CC[6a]HH){1|N<2>,1|S<2>,2|C<4>,2|H<1>,3|C<3>}	102.0030	0.000	1	102.0030	0.000	1	101.9775	0.001	2	101.9775	0.001	2	103.3579	9.967	17	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	3:3:4:4:	4:3:3:	4:3:2:	N[5]-3:N[5]-3:C[5]-4:C[5]-4:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]C[5]HH)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]C)	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[5]C[5]CH)(C[5]C[5]HH){4|H<1>,5|C<3>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]N[5]C){1|N<3>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,5|C<3>,5|H<1>}	98.9019	1.499	2	98.9019	2.246	2	98.9019	2.246	2	98.9019	2.246	2	103.3579	9.967	17	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:1:	4:4:4:	4:4:4:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]OU)(CN[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]OU)(CN[5]HH)	C[5,5](C[5,5]N[5]2H)(N[5]C[5]C)2(H){2|U<12>,2|C<4>,2|O<2>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]OU)(CN[5]HH){1|H<1>,1|N<3>,3|C<4>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]OU)(CN[5]HH){1|H<1>,1|N<3>,3|C<4>}	112.8410	0.000	1	112.8410	0.000	1	112.8410	0.000	1	112.8410	0.000	1	103.3579	9.967	17	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	3:4:4:	3:4:4:	C[5]-4:N[5]-3:N[5]-3:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,5](C[5]N[5,5]HH)(N[5]C[5,6a]C)2(C[5]C[5,5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CCCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CH3)	C[5,5](C[5]N[5,5]HH)(N[5]C[5,6a]C)2(C[5]C[5,5]C){1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CCCH){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])(CH3){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	100.0390	0.000	1	100.0390	0.000	1	100.0390	0.000	1	100.0390	0.000	1	103.3579	9.967	17	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,5]	N[5]	N[5]	4:3:3:3:	4:4:4:	4:4:4:	C[5]-4:C[5]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-4:	C[5,5]-4:C[5]-4:C-4:	C[5,5](C[5]C[5]CH)(C[5]N[5]S)(N[5]C[5]C)2	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]HH)	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]HH)	C[5,5](C[5]C[5]CH)(C[5]N[5]S)(N[5]C[5]C)2{2|C<3>,4|H<1>}	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]HH){1|C<4>,1|N<3>,1|S<1>,2|C<3>,3|H<1>}	N[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CC[6a]HH){1|C<4>,1|N<3>,1|S<1>,2|C<3>,3|H<1>}	101.9890	0.000	1	101.9890	0.000	1	101.9890	0.000	1	101.9890	0.000	1	103.3579	9.967	17	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6,6]	N[5,6]	N[5,6]	4:3:3:1:	4:4:4:	4:4:4:	C[5,6,6]-4:N[5,6]-3:N[5,6]-3:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6](C[5,6,6]N[5,6]2H)(N[5,6]C[5]C[6])2(H)	N[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH)	N[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH)	C[5,6,6](C[5,6,6]N[5,6]2H)(N[5,6]C[5]C[6])2(H){5|C<4>,8|H<1>}	N[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,1|N<4>,5|H<1>}	N[5,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,1|N<4>,5|H<1>}	104.5860	0.000	1	104.5860	0.000	1	104.5860	0.000	1	104.5860	0.000	1	102.9420	5.405	2	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:4:4:	4:4:4:	C[3x6]-4:N[5,6]-3:N[5,6]-3:C-4:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6](C[3x6]N[6,6]2C)(N[5,6]C[5]C[6])2(CH3)	N[5,6](C[5,6,6]C[3x6]N[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)	N[5,6](C[5,6,6]C[3x6]N[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)	C[5,6,6](C[3x6]N[6,6]2C)(N[5,6]C[5]C[6])2(CH3){1|C<3>,3|C<4>,8|H<1>}	N[5,6](C[5,6,6]C[3x6]N[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH){2|C<4>,2|N<3>,4|H<1>}	N[5,6](C[5,6,6]C[3x6]N[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH){2|C<4>,2|N<3>,4|H<1>}	101.2980	0.000	1	101.2980	0.000	1	101.2980	0.000	1	101.2980	0.000	1	102.9420	5.405	2	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6,6]	N[5,6]	N[5]	3:3:3:3:	4:4:4:	4:4:1:	C[6,6a]-3:C[6,6]-3:N[5,6]-3:N[5]-3:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[5]-4:H-1:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6])(N[5,6]C[5]C[6])(N[5]C[5]H)	N[5,6](C[5,6,6]C[6,6a]C[6,6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)	N[5](C[5,6,6]C[6,6a]C[6,6]N[5,6])(C[5]C[5]HH)(H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6])(N[5,6]C[5]C[6])(N[5]C[5]H){1|C<4>,1|N<2>,3|C<3>,7|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[6,6]N[5])(C[5]C[5]HH)(C[6]C[6]HH){1|N<2>,3|C<3>,5|H<1>}	N[5](C[5,6,6]C[6,6a]C[6,6]N[5,6])(C[5]C[5]HH)(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	103.9310	0.000	1	103.9310	0.000	1	103.9310	0.000	1	103.9310	0.000	1	103.9310	0.000	1	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6]	N[5,6]	N[5]	3:3:3:1:	3:4:3:	4:3:4:	C[5a,6]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6]-4:C[5,6a]-3:S-4:	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5,6a]C[6])(N[5]C[5,6a]S)(H)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]N[5]H)(C[6]C[6]C)	N[5](C[5,6]C[5a,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5,6a]C[6])(N[5]C[5,6a]S)(H){1|C<4>,1|H<1>,5|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]N[5]H)(C[6]C[6]C){1|N<3>,1|S<4>,3|C<3>,3|H<1>}	N[5](C[5,6]C[5a,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,4|C<3>}	103.8220	0.000	1	103.8220	0.000	1	103.8220	0.000	1	103.8220	0.000	1	102.2308	8.212	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6]	N[5,6]	N[5]	3:3:3:1:	4:4:4:	4:3:2:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[5]-3:O-2:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>,3|O<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	100.2780	0.000	1	100.2780	0.000	1	100.3365	0.007	2	100.3365	0.007	2	102.2308	8.212	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6]	N[5,6]	N[5]	3:3:3:1:	4:4:4:	4:3:2:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[5]-3:O-2:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(S[6]O[6]OO)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H){1|O<2>,2|C<3>,3|H<1>,3|O<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(S[6]O[6]OO){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC){1|S<4>,2|C<3>,2|H<1>}	100.3950	0.000	1	100.3950	0.000	1	100.3365	0.007	2	100.3365	0.007	2	102.2308	8.212	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6]	N[5,6]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[5]-4:S-4:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<4>,3|C<3>,6|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|S<4>,4|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	102.6530	0.000	1	102.6530	0.000	1	102.6530	0.000	1	102.6530	0.000	1	102.2308	8.212	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6]	N[5,6]	N[5]	3:3:3:3:	4:4:4:	4:4:1:	N[5,6]-3:C[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[5]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]N[6])(C[6a]C[6a]2)(N[5]C[5]H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]N[6])(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,4|C<3>,8|H<1>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH){1|N<2>,3|C<3>,5|H<1>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	106.9650	0.000	1	106.9650	0.000	1	106.9650	0.000	1	106.9650	0.000	1	102.2308	8.212	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6]	N[5,6]	N[5]	3:3:4:3:	4:4:3:	4:4:1:	N[5,6]-3:C[6a]-3:C[6]-4:N[5]-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]O)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H)	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H){1|C<4>,1|O<1>,3|C<3>,7|H<1>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H){1|C<4>,3|C<3>,4|H<1>}	99.2720	0.000	1	99.2720	0.000	1	99.2720	0.000	1	99.2720	0.000	1	102.2308	8.212	6	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6]	N[5]	N[5,6]	3:3:3:1:	4:4:4:	4:4:4:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<4>,4|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH){1|S<4>,3|C<3>,3|H<1>}	102.2600	0.000	1	102.2600	0.000	1	102.2600	0.000	1	102.4410	0.066	2	102.4410	0.066	2	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5,6]	N[5]	N[5,6]	3:3:3:1:	4:4:4:	4:4:4:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]S)(H)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|C<3>,2|O<1>,4|H<1>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO){1|S<4>,2|C<3>,2|H<1>}	102.6220	0.000	1	102.6220	0.000	1	102.6220	0.000	1	102.4410	0.066	2	102.4410	0.066	2	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5,5]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	N[5,5]-3:C[6a]-3:N[5]-3:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:	C[5,6]-4:C[5]-4:S-4:	C[5](N[5,5]C[5,5,6]C[5])(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	N[5,5](C[5,5,6]C[5,6]2C)(C[5]C[6a]N[5]H)(C[5]C[5]HH)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO)	C[5](N[5,5]C[5,5,6]C[5])(C[6a]C[6a]2)(N[5]C[5,6]S)(H){2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	100.9284	1.088	5	100.9284	1.183	5	100.9284	1.183	5	100.9284	1.183	5	100.9284	1.183	5	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5,6]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	N[5,6]-3:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[5]-4:C-4:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH)	N[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]HH)(CC[6a]HH)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH){2|C<3>,2|C<4>,6|H<1>}	N[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]HH)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	101.5690	0.000	1	101.5690	0.000	1	101.5690	0.000	1	101.5690	0.000	1	101.5690	0.000	1	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5,5]	3:3:3:1:	4:4:3:	3:4:4:	N[5,5]-3:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-3:	N[5,5]-3:C[5]-4:C[5]-4:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5,5]C)(H)	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO)	N[5,5](N[5,5]C[5,5]C[5])(C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5,5]C)(H){1|C<4>,4|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO){1|C<4>,1|N<3>,1|O<1>,5|C<3>}	N[5,5](N[5,5]C[5,5]C[5])(C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,2|H<1>,5|C<3>}	98.0331	0.000	1	98.0331	0.000	1	98.0331	0.000	1	98.0331	0.000	1	98.0331	0.000	1	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	3:4:3:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)2	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O)	N[5](C[5]C[5]CC)(C[5]N[5]HH)(CCHH)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(H)2{1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]HH)(CCHH){1|C<3>,1|O<1>}	104.7650	0.000	1	104.7650	0.000	1	104.7650	0.000	1	104.7650	0.000	1	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5](N[5]C[5,5]C[6a])2(H)2	N[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]N[5]HH)	N[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]N[5]HH)	C[5](N[5]C[5,5]C[6a])2(H)2{2|H<1>,2|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	105.2580	0.000	1	105.2580	0.000	1	105.2580	0.000	1	103.8850	3.770	2	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:3:4:	4:3:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:	C[5,6]-4:C[6a]-3:C[5]-4:	C[5](N[5]C[5,6]C[6a])2(H)2	N[5](C[5,6]C[5,6]N[6]H)(C[6a]C[6a]2)(C[5]N[5]HH)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[6a]C[6a]2)(C[5]N[5]HH)	C[5](N[5]C[5,6]C[6a])2(H)2{1|C<4>,1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|S<4>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[6a]C[6a]2)(C[5]N[5]HH){2|N<3>,5|C<3>,5|H<1>}	102.5120	0.000	1	102.5120	0.000	1	102.5120	0.000	1	103.8850	3.770	2	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:1:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:S-4:	C[5](N[5]C[5]H)(N[5]C[5]S)(H)2	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(H)	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO)	C[5](N[5]C[5]H)(N[5]C[5]S)(H)2{1|C<4>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(H){1|C<4>,1|S<4>,3|C<3>}	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	104.5240	0.000	1	104.5240	0.000	1	104.5240	0.000	1	104.5240	0.000	1	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:N-3:	C[5](N[5]C[5,5]N)2(H)2	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO)	C[5](N[5]C[5,5]N)2(H)2{2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO){1|C<4>,1|H<1>,3|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]HH)(NOO){1|C<4>,1|H<1>,3|N<3>}	101.9745	1.326	2	101.9745	1.758	2	101.1075	3.134	3	101.1075	3.134	3	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:H-1:H-1:	C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:N-3:	C[5](N[5]C[5,5]N)2(H)2	N[5](C[5,5]C[5,5]O[5]H)(C[5]N[5]HH)(NOO)	N[5](C[5,5]C[5,5]O[5]H)(C[5]N[5]HH)(NOO)	C[5](N[5]C[5,5]N)2(H)2{2|H<1>,2|O<2>}	N[5](C[5,5]C[5,5]O[5]H)(C[5]N[5]HH)(NOO){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	N[5](C[5,5]C[5,5]O[5]H)(C[5]N[5]HH)(NOO){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	99.3735	0.000	1	99.3735	0.000	1	101.1075	3.134	3	101.1075	3.134	3	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:3:	N[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:S-3:	C[5](N[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]HH)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(SCO)	C[5](N[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]HH){1|C<3>,1|C<4>,1|S<3>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(SCO){1|C<4>,2|C<3>,2|H<1>}	104.5045	0.325	2	104.5045	0.105	2	105.3163	2.030	3	105.3163	2.030	3	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:3:	N[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:S-3:	C[5](N[5]C[5]C)(N[5]C[5]S)(H)2	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]HH)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(SCO)	C[5](N[5]C[5]C)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]HH){1|C<3>,1|H<1>,1|S<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(SCO){1|C<4>,2|C<3>,2|H<1>}	106.9400	0.000	1	106.9400	0.000	1	105.3163	2.030	3	105.3163	2.030	3	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:F-1:F-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[5]C)2(F)2	N[5](C[5]C[5]HH)(C[5]N[5]FF)(CH3)	N[5](C[5]C[5]HH)(C[5]N[5]FF)(CH3)	C[5](N[5]C[5]C)2(F)2{4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]FF)(CH3){1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]FF)(CH3){1|C<4>,2|H<1>}	108.2710	0.000	1	108.2710	0.000	1	108.2710	0.000	1	105.2200	2.193	27	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[5]-4:C-4:	C[5](N[5]C[5,5,6]C)2(H)2	N[5](C[5,5,6]C[5,5,6]2H)(C[5]N[5]HH)(CC[6a]HH)	N[5](C[5,5,6]C[5,5,6]2H)(C[5]N[5]HH)(CC[6a]HH)	C[5](N[5]C[5,5,6]C)2(H)2{2|C<4>,2|H<1>}	N[5](C[5,5,6]C[5,5,6]2H)(C[5]N[5]HH)(CC[6a]HH){1|C<3>,2|H<1>,3|C<4>}	N[5](C[5,5,6]C[5,5,6]2H)(C[5]N[5]HH)(CC[6a]HH){1|C<3>,2|H<1>,3|C<4>}	102.5810	0.000	1	102.5810	0.000	1	102.5810	0.000	1	105.2200	2.193	27	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:	C[5](N[5]C[5,6]C)2(H)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CCCH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CCHH)	C[5](N[5]C[5,6]C)2(H)2{2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CCCH){3|C<4>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CCHH){3|C<4>,3|H<1>}	106.0500	0.000	1	106.0500	0.000	1	105.5274	0.854	16	105.2200	2.193	27	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:	C[5](N[5]C[5,6]C)2(H)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)	C[5](N[5]C[5,6]C)2(H)2{2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH){3|C<4>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH){3|C<4>,3|H<1>}	105.7525	0.606	13	105.7525	0.367	13	105.5274	0.854	16	105.2200	2.193	27	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:	C[5](N[5]C[5,6]C)2(H)2	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CN[5a]HH)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CN[5a]HH)	C[5](N[5]C[5,6]C)2(H)2{2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CN[5a]HH){3|C<4>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CN[5a]HH){3|C<4>,3|H<1>}	104.6750	0.000	1	104.6750	0.000	1	105.5274	0.854	16	105.2200	2.193	27	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5]-4:C-4:	C[5](N[5]C[5,6]C)2(H)2	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]HH)(CC[6a]HH)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]HH)(CC[6a]HH)	C[5](N[5]C[5,6]C)2(H)2{2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]HH)(CC[6a]HH){1|H<1>,1|N<3>,3|C<4>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]HH)(CC[6a]HH){1|H<1>,1|N<3>,3|C<4>}	102.9310	0.000	1	102.9310	0.000	1	105.5274	0.854	16	105.2200	2.193	27	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[5]C)2(H)2	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]HH)	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]HH)	C[5](N[5]C[5]C)2(H)2{4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]HH){1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CC[6a]HH){1|C<4>,2|H<1>}	104.3177	1.395	7	104.3177	1.946	7	104.6276	2.907	9	105.2200	2.193	27	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[5]C)2(H)2	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CHHP)	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CHHP)	C[5](N[5]C[5]C)2(H)2{4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CHHP){1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CHHP){1|C<4>,2|H<1>}	107.7800	0.000	1	107.7800	0.000	1	104.6276	2.907	9	105.2200	2.193	27	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:1:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[5]C)2(H)2	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CN[5a]HH)	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CN[5a]HH)	C[5](N[5]C[5]C)2(H)2{4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CN[5a]HH){1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]HH)(CN[5a]HH){1|C<4>,2|H<1>}	103.6440	0.000	1	103.6440	0.000	1	104.6276	2.907	9	105.2200	2.193	27	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	3:4:4:	3:4:3:	N[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5](N[5]C[6a]C[5])2(COO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)	N[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]C)	C[5](N[5]C[6a]C[5])2(COO)(H){1|H<1>,6|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]C){3|H<1>,4|C<3>}	103.6210	0.000	1	103.6210	0.000	1	103.6210	0.000	1	103.6210	0.000	1	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CH3)	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5])(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CH3){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CH3){1|C<4>,1|H<1>,2|C<3>}	101.9430	0.000	1	101.9430	0.000	1	101.9430	0.000	1	101.7050	0.113	2	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	3:4:4:	3:4:4:	N[5]-3:N[5]-3:P-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])2(PHH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HP)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HP)	C[5](N[5]C[6a]C[5])2(PHH)(H){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HP){2|C<4>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HP){2|C<4>,2|H<1>,3|C<3>}	101.4670	0.000	1	101.4670	0.000	1	101.4670	0.000	1	101.7050	0.113	2	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:3:4:	4:4:1:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,3|H<1>,6|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC){4|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,4|C<3>}	103.8510	0.000	1	103.8510	0.000	1	104.9030	0.830	3	104.9030	0.830	3	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:3:4:	4:4:1:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H){2|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H){1|C<4>,1|H<1>,3|C<3>}	105.4290	0.000	2	105.4290	0.000	2	104.9030	0.830	3	104.9030	0.830	3	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:3:4:	4:4:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:S-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	104.9350	0.000	1	104.9350	0.000	1	104.9350	0.000	1	104.9350	0.000	1	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:1:	4:4:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH){2|C<3>,3|H<1>}	105.4080	0.426	2	105.4080	0.181	2	105.6847	1.293	9	105.6847	1.293	9	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:1:	4:4:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH){2|C<3>,3|H<1>}	105.4128	1.396	5	105.4128	1.948	5	105.6847	1.293	9	105.6847	1.293	9	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:1:	4:4:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:C-4:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH)	C[5](C[6a]C[6a]N[6a])(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH){1|C<3>,1|N<2>,3|H<1>}	106.6410	0.122	2	106.6410	0.015	2	105.6847	1.293	9	105.6847	1.293	9	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:2:	4:4:2:	C[5a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:O-2:	C[5]-4:C[5]-4:O-2:	C[5](C[5a]C[5a]S[5a])(N[5]C[5]O)2(H)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OSi)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OSi)	C[5](C[5a]C[5a]S[5a])(N[5]C[5]O)2(H){1|H<1>,2|C<3>,4|C<4>}	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OSi){1|C<3>,1|O<2>,1|S<2>,2|C<4>}	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OSi){1|C<3>,1|O<2>,1|S<2>,2|C<4>}	103.5870	0.000	1	103.5870	0.000	1	103.9770	0.304	2	104.0920	0.203	6	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:2:	4:4:2:	C[5a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:O-2:	C[5]-4:C[5]-4:O-2:	C[5](C[5a]N[5a]S[5a])(N[5]C[5]O)2(H)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OH)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OH)	C[5](C[5a]N[5a]S[5a])(N[5]C[5]O)2(H){2|C<3>,4|C<4>}	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OH){1|N<2>,1|O<2>,1|S<2>,2|C<4>}	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CC)(OH){1|N<2>,1|O<2>,1|S<2>,2|C<4>}	104.3670	0.000	1	104.3670	0.000	1	103.9770	0.304	2	104.0920	0.203	6	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:2:	4:4:2:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:O-2:	C[5]-4:C[5]-4:O-2:	C[5](C[6a]C[6a]2)(N[5]C[5]O)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(OSi)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(OSi)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2(H){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(OSi){1|O<2>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(OSi){1|O<2>,2|C<3>,2|C<4>}	104.1495	0.472	4	104.1495	0.223	4	104.1495	0.223	4	104.0920	0.203	6	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:3:	4:4:1:	C[5a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:H-1:	C[5](C[5a]C[5a]S[5a])(N[5]C[6a]C[5])(N[5]C[5]H)(H)	N[5](C[5]C[5a]C[5]H)(C[5]C[5a]N[5]H)(C[6a]C[6a]2)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(H)	C[5](C[5a]C[5a]S[5a])(N[5]C[6a]C[5])(N[5]C[5]H)(H){3|H<1>,6|C<3>}	N[5](C[5]C[5a]C[5]H)(C[5]C[5a]N[5]H)(C[6a]C[6a]2){2|S<2>,4|H<1>,5|C<3>}	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(H){1|H<1>,1|S<2>,3|C<3>}	106.0430	0.000	1	106.0430	0.000	1	106.0430	0.000	1	106.0430	0.000	1	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:3:	4:4:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[5]-4:S-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){5|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|S<4>,4|H<1>,6|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	104.8980	0.000	1	104.8980	0.000	1	104.8980	0.000	1	104.8980	0.000	1	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	C[5a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](C[5a]C[5a]N[5a])(N[5]C[5]C)2(H)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CCHH)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CCHH)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]C)2(H){1|N<2>,1|N<3>,5|H<1>}	N[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CCHH){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5](C[5]C[5a]N[5]H)(C[5]C[5]HH)(CCHH){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	102.0270	0.000	1	102.0270	0.000	1	102.0270	0.000	1	102.3879	1.027	12	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH){1|C<4>,1|H<1>,3|C<3>}	102.4490	0.000	1	102.4490	0.000	1	102.5012	1.161	10	102.3879	1.027	12	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CH3)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CH3)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CH3){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CH3){1|C<4>,1|H<1>,5|C<3>}	104.8320	0.000	1	104.8320	0.000	1	102.5012	1.161	10	102.3879	1.027	12	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CC[6a]HH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){1|Cl<1>,1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	102.6250	0.000	1	102.6250	0.000	1	102.5012	1.161	10	102.3879	1.027	12	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|H<1>}	102.7375	0.492	4	102.7375	0.242	4	102.5012	1.161	10	102.3879	1.027	12	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]HH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	101.3853	0.393	3	101.3853	0.154	3	102.5012	1.161	10	102.3879	1.027	12	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:1:	4:4:4:	4:4:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:S-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH){1|S<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	101.6160	0.000	1	101.6160	0.000	1	101.6160	0.000	1	102.3879	1.027	12	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:3:	3:4:4:	4:4:1:	N[5]-3:N[5]-3:C-3:C-3:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(COO)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CC)	N[5](C[5]C[5]CH)(C[5]N[5]CC)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(COO)2{1|C<4>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CC){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]CC)(H){1|C<3>,2|H<1>}	103.6230	0.000	1	103.6230	0.000	1	103.6230	0.000	1	103.6230	0.000	1	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:4:	4:4:1:	4:3:2:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-3:O-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(N[5]C[5]O)(CH3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(OH)	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(N[5]C[5]O)(CH3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(OH){1|C<3>,1|N<2>,3|H<1>}	101.4540	0.000	1	101.4540	0.000	1	101.4540	0.000	1	101.4540	0.000	1	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:4:	4:4:1:	4:4:1:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5](C[6a]C[6a]2)(N[5]C[5,6]H)2(CF3)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]N[5]C)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]N[5]C)(H)	C[5](C[6a]C[6a]2)(N[5]C[5,6]H)2(CF3){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]N[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]N[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	106.4020	0.000	1	106.4020	0.000	1	106.4020	0.000	1	106.1025	0.179	2	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:3:4:	4:4:1:	4:4:1:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:H-1:	C[5](C[6a]C[6a]2)(N[5]C[5]H)2(CF3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)	C[5](C[6a]C[6a]2)(N[5]C[5]H)2(CF3){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H){2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H){2|C<3>,3|H<1>}	105.8030	0.000	1	105.8030	0.000	1	105.8030	0.000	1	106.1025	0.179	2	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:4:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5]-4:N-3:	C[5](N[5]C[5,6]N)2(C[5]N[5]2H)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	C[5](N[5]C[5,6]N)2(C[5]N[5]2H)(H){2|C<4>,2|H<1>,4|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<3>,1|C<4>,2|H<1>,4|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<3>,1|C<4>,2|H<1>,4|N<3>}	100.3143	3.124	6	101.2089	7.006	45	101.2089	7.006	45	101.2089	7.006	45	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:4:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5]-4:N-3:	C[5](N[5]C[5,6]N)2(C[5]N[5]2H)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	C[5](N[5]C[5,6]N)2(C[5]N[5]2H)(H){2|C<4>,2|H<1>,4|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<3>,1|C<4>,2|H<1>,4|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<4>,2|H<1>,5|N<3>}	101.1156	4.875	3	101.2089	7.006	45	101.2089	7.006	45	101.2089	7.006	45	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:4:1:	4:4:3:	4:4:3:	N[5]-3:N[5]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5]-4:N-3:	C[5](N[5]C[5,6]N)2(C[5]N[5]2H)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	C[5](N[5]C[5,6]N)2(C[5]N[5]2H)(H){2|C<4>,2|H<1>,4|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<4>,2|H<1>,5|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<4>,2|H<1>,5|N<3>}	101.3657	2.427	36	101.2089	7.006	45	101.2089	7.006	45	101.2089	7.006	45	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:4:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](N[5]C[5]C)2(CH3)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CC[6a]HH)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CC[6a]HH)	C[5](N[5]C[5]C)2(CH3)(H){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	103.8365	0.049	2	103.8365	0.002	2	103.8365	0.002	2	103.4380	0.478	3	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	3:3:4:1:	4:4:4:	4:4:4:	N[5]-3:N[5]-3:C-4:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:S-4:	C[5](N[5]C[5]S)2(CC[6a]CH)(H)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO)	C[5](N[5]C[5]S)2(CC[6a]CH)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO){1|S<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CH)(SC[6a]OO){1|S<4>,2|H<1>}	102.6410	0.000	1	102.6410	0.000	1	102.6410	0.000	1	103.4380	0.478	3	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	4:3:3:1:	4:4:4:	4:4:1:	C[5]-4:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:H-1:	C[5](C[5]C[5]2Fe)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[5]N[5]H)(C[5]C[5]2H)(CC[6a]HH)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]2Fe)(N[5]C[5]C)(N[5]C[5]H)(H){1|C<3>,3|C<4>,4|H<1>}	N[5](C[5]C[5]N[5]H)(C[5]C[5]2H)(CC[6a]HH){2|Fe<10>,1|C<3>,2|H<1>,4|C<4>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]H)(H){1|Fe<10>,1|H<1>,2|C<3>,4|C<4>}	101.9860	0.000	1	101.9860	0.000	1	101.9860	0.000	1	101.9860	0.000	1	103.2315	6.810	127	103.2838	7.198	191
474	542	542	5:SP3_SP3_SP3	C[5]	N[5]	N[5]	4:3:3:1:	4:4:4:	4:4:4:	C[5]-4:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:C-4:	C[5](C[5]N[5]2H)(N[5]C[5]C)2(H)	N[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CC[6a]HH)	N[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[5](C[5]N[5]2H)(N[5]C[5]C)2(H){4|C<4>,4|H<1>}	N[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,2|N<3>,3|H<1>}	N[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,2|N<3>,3|H<1>}	107.1640	0.000	1	107.1640	0.000	1	107.1640	0.000	1	107.1640	0.000	1	103.2315	6.810	127	103.2838	7.198	191
474	542	542	6:SP3_SP2_SP2	C[5,5,3x6]	N[5,6,6]	N[5,6,6]	3:4:3:4:	4:3:3:	4:3:4:	N[5,6,6]-3:C[5,5]-4:N[5,6,6]-3:C[6,6]-4:	C[5,5,3x6]-4:C[5,6a]-3:C[6,6]-3:	C[5,5,3x6]-4:C[6,6]-3:C[5]-4:	C[5,5,3x6](N[5,6,6]C[5,6a]C[6,6])(C[5,5]C[5,6a]C[5]O)(N[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]CC)	N[5,6,6](C[5,5,3x6]N[5,6,6]C[5,5]C[6,6])(C[5,6a]C[5,6a]C[6a])(C[6,6]C[3x6]O)	N[5,6,6](C[5,5,3x6]N[5,6,6]C[5,5]C[6,6])(C[6,6]C[3x6]O)(C[5]C[5]HH)	C[5,5,3x6](N[5,6,6]C[5,6a]C[6,6])(C[5,5]C[5,6a]C[5]O)(N[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]CC){1|C<4>,2|C<3>,2|O<1>,6|H<1>}	N[5,6,6](C[5,5,3x6]N[5,6,6]C[5,5]C[6,6])(C[5,6a]C[5,6a]C[6a])(C[6,6]C[3x6]O){1|O<1>,2|H<1>,4|C<3>,4|C<4>}	N[5,6,6](C[5,5,3x6]N[5,6,6]C[5,5]C[6,6])(C[6,6]C[3x6]O)(C[5]C[5]HH){1|O<1>,2|C<4>,3|H<1>,4|C<3>}	107.6620	0.000	1	107.6620	0.000	1	107.6620	0.000	1	107.6620	0.000	1	107.6620	0.000	1	110.3785	2.182	17
474	542	542	6:SP3_SP2_SP2	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:4:3:	4:4:3:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6]-4:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5,5,6,6](C[5,5,6]C[6]N[5]2)(N[5,6]C[5]C[6])2(C[6]C[6]HH)	N[5,6](C[5,5,6,6]C[5,5,6]N[5,6]C[6])(C[6]O[6]HH)(C[5]N[5]O)	N[5,6](C[5,5,6,6]C[5,5,6]N[5,6]C[6])(C[6]O[6]HH)(C[5]N[5]O)	C[5,5,6,6](C[5,5,6]C[6]N[5]2)(N[5,6]C[5]C[6])2(C[6]C[6]HH){1|O<2>,2|O<1>,3|C<4>,8|H<1>}	N[5,6](C[5,5,6,6]C[5,5,6]N[5,6]C[6])(C[6]O[6]HH)(C[5]N[5]O){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	N[5,6](C[5,5,6,6]C[5,5,6]N[5,6]C[6])(C[6]O[6]HH)(C[5]N[5]O){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	110.3785	2.182	17
474	542	542	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,6]	3:3:4:1:	4:4:3:	4:4:3:	N[5,6]-3:N[5,6]-3:C[5,5]-4:H-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2H)(H)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)(C[5]N[5]O)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)(C[5]N[5]O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2H)(H){2|O<1>,3|C<4>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)(C[5]N[5]O){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)(C[5]N[5]O){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	111.9685	1.331	2	111.9685	1.773	2	111.9943	0.888	3	111.9943	0.888	3	110.5923	1.901	15	110.3785	2.182	17
474	542	542	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,6]	3:3:4:1:	4:4:3:	4:4:3:	N[5,6]-3:N[5,6]-3:C[5,5]-4:H-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2H)(H)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]N[6]HH)(C[5]N[5]O)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]N[6]HH)(C[5]N[5]O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2H)(H){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]N[6]HH)(C[5]N[5]O){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]N[6]HH)(C[5]N[5]O){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	112.0460	0.000	1	112.0460	0.000	1	111.9943	0.888	3	111.9943	0.888	3	110.5923	1.901	15	110.3785	2.182	17
474	542	542	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:1:	4:3:3:	4:3:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(N[5,6]C[6,6a]C[5])(H)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,5,6](C[5,5]C[5,6a]C[5]O)(N[5,6]C[5,6a]C[6])(N[5,6]C[6,6a]C[5])(H){2|H<1>,2|O<1>,4|C<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<2>,3|H<1>,5|C<3>}	109.8900	0.000	1	109.8900	0.000	1	109.8900	0.000	1	109.8900	0.000	1	110.5923	1.901	15	110.3785	2.182	17
474	542	542	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<3>,3|C<4>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<3>,3|C<4>}	111.6128	0.189	5	111.6128	0.036	5	111.6128	0.036	5	110.5282	1.765	9	110.5923	1.901	15	110.3785	2.182	17
474	542	542	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|C<4>,2|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	109.5005	0.424	2	109.5005	0.179	2	109.1725	0.248	4	110.5282	1.765	9	110.5923	1.901	15	110.3785	2.182	17
474	542	542	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|O<2>,2|C<4>,2|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH){1|N<3>,2|C<4>,4|C<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH){1|N<3>,2|C<4>,4|C<3>}	108.8445	0.366	2	108.8445	0.134	2	109.1725	0.248	4	110.5282	1.765	9	110.5923	1.901	15	110.3785	2.182	17
474	542	542	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:4:3:	4:4:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S)	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|S<1>,4|C<3>,7|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S){1|H<1>,1|N<2>,2|C<4>,4|C<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S){1|N<3>,2|C<4>,4|C<3>}	109.1790	0.000	1	109.1285	0.005	2	109.1285	0.005	2	109.1285	0.005	2	110.5923	1.901	15	110.3785	2.182	17
474	542	542	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:4:3:	4:4:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S)	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|S<1>,4|C<3>,8|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	109.0780	0.000	1	109.1285	0.005	2	109.1285	0.005	2	109.1285	0.005	2	110.5923	1.901	15	110.3785	2.182	17
474	542	542	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5,6]	3:3:2:2:	4:4:3:	4:3:4:	N[5,6]-3:N[5,6]-3:O[5]-2:S[5]-2:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](N[5,6]C[5]C[6])2(O[5]N[5])(S[5]C[5])	N[5,6](C[5,5,6]N[5,6]O[5]S[5])(C[6]C[6]HH)(C[5]C[5]O)	N[5,6](C[5,5,6]N[5,6]O[5]S[5])(C[5]C[6a]N[5])(C[6]C[6]HH)	C[5,5,6](N[5,6]C[5]C[6])2(O[5]N[5])(S[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,5,6]N[5,6]O[5]S[5])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5,6](C[5,5,6]N[5,6]O[5]S[5])(C[5]C[6a]N[5])(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	111.6700	0.000	1	111.6700	0.000	1	111.6700	0.000	1	111.6700	0.000	1	110.7043	0.889	9	110.4122	1.643	10
474	542	542	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5,6]	3:3:4:3:	4:4:3:	4:4:3:	N[5,6]-3:N[5,6]-3:C[5,5]-4:C-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO){1|O<2>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O){1|N<3>,2|C<3>,2|C<4>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O){1|N<3>,2|C<3>,2|C<4>}	111.4250	0.000	1	111.4250	0.000	1	111.4250	0.000	1	111.4250	0.000	1	110.7043	0.889	9	110.4122	1.643	10
474	542	542	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:1:	4:3:3:	4:3:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5,5,6](C[5,5]C[5,6a]C[5]H)(N[5,6]C[5,6a]C[6])(N[5,6]C[6,6a]C[5])(H)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	C[5,5,6](C[5,5]C[5,6a]C[5]H)(N[5,6]C[5,6a]C[6])(N[5,6]C[6,6a]C[5])(H){2|H<1>,2|O<1>,4|C<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O){1|C<4>,2|H<1>,5|C<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){4|H<1>,5|C<3>}	110.2170	0.000	1	110.2170	0.000	1	110.2170	0.000	1	110.2170	0.000	1	110.7043	0.889	9	110.4122	1.643	10
474	542	542	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2H)(N[5,6]C[5]C[6])2(H)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2H)(N[5,6]C[5]C[6])2(H){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	111.7000	0.000	1	111.7000	0.000	1	111.7000	0.000	1	111.7000	0.000	1	110.7043	0.889	9	110.4122	1.643	10
474	542	542	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<3>,3|C<4>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<3>,3|C<4>}	111.7650	0.000	1	111.7650	0.000	1	111.7650	0.000	1	110.2654	0.867	5	110.7043	0.889	9	110.4122	1.643	10
474	542	542	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|C<4>,2|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	109.8905	0.467	4	109.8905	0.218	4	109.8905	0.218	4	110.2654	0.867	5	110.7043	0.889	9	110.4122	1.643	10
474	542	542	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[5,6]	3:3:4:1:	4:4:3:	4:3:4:	N[5,6]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[5,6]-3:C[5]-4:	C[5,6](N[5,6]C[5,6]C[6a])(N[5,6]C[5,6]C[5])(C[5]C[5]HH)(H)	N[5,6](C[5,6]N[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)	N[5,6](C[5,6]N[5,6]C[5]H)(C[5,6]C[6]N[5])(C[5]C[5]HH)	C[5,6](N[5,6]C[5,6]C[6a])(N[5,6]C[5,6]C[5])(C[5]C[5]HH)(H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	N[5,6](C[5,6]N[5,6]C[5]H)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	N[5,6](C[5,6]N[5,6]C[5]H)(C[5,6]C[6]N[5])(C[5]C[5]HH){1|C<3>,1|N<3>,3|C<4>,4|H<1>}	107.7830	0.000	1	107.7830	0.000	1	107.7830	0.000	1	107.7830	0.000	1	107.7830	0.000	1	110.4122	1.643	10
474	542	542	6:SP3_SP3_SP3	C[5,5,6,6]	N[5,6]	N[5,6]	4:3:3:4:	4:3:4:	4:3:4:	C[5,5,6,6]-4:N[5,6]-3:N[5,6]-3:C[6]-4:	C[5,5,6,6]-4:C[5]-3:C[6]-4:	C[5,5,6,6]-4:C[5]-3:C[6]-4:	C[5,5,6,6](C[5,5,6,6]N[5,6]2C[6])(N[5,6]C[5]C[6])2(C[6]C[6]HH)	N[5,6](C[5,5,6,6]C[5,5,6,6]N[5,6]C[6])(C[5]N[5,6]O)(C[6]O[6]HH)	N[5,6](C[5,5,6,6]C[5,5,6,6]N[5,6]C[6])(C[5]N[5,6]O)(C[6]O[6]HH)	C[5,5,6,6](C[5,5,6,6]N[5,6]2C[6])(N[5,6]C[5]C[6])2(C[6]C[6]HH){1|O<2>,2|O<1>,3|C<4>,8|H<1>}	N[5,6](C[5,5,6,6]C[5,5,6,6]N[5,6]C[6])(C[5]N[5,6]O)(C[6]O[6]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	N[5,6](C[5,5,6,6]C[5,5,6,6]N[5,6]C[6])(C[5]N[5,6]O)(C[6]O[6]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	109.1220	0.147	2	109.1220	0.022	2	109.1220	0.022	2	109.1220	0.022	2	109.1220	0.022	2	110.1648	3.289	21
474	542	542	6:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,6]	3:3:4:3:	4:4:3:	4:4:3:	N[5,6]-3:N[5,6]-3:C[5,5]-4:C-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]N[6]HH)(C[5]N[5]O)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]N[6]HH)(C[5]N[5]O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO){1|N<3>,2|O<1>,6|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]N[6]HH)(C[5]N[5]O){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]N[6]HH)(C[5]N[5]O){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	112.1140	0.000	1	112.1140	0.000	1	111.8285	0.163	2	111.8285	0.163	2	110.5992	1.606	18	110.1648	3.289	21
474	542	542	6:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,6]	3:3:4:3:	4:4:3:	4:4:3:	N[5,6]-3:N[5,6]-3:C[5,5]-4:C-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO){1|O<2>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O){1|N<3>,2|C<3>,2|C<4>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O){1|N<3>,2|C<3>,2|C<4>}	111.5430	0.000	1	111.5430	0.000	1	111.8285	0.163	2	111.8285	0.163	2	110.5992	1.606	18	110.1648	3.289	21
474	542	542	6:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:1:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:H-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2H)(N[5,6]C[5]C[6])2(H)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2H)(N[5,6]C[5]C[6])2(H){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	111.6170	0.000	1	110.5992	1.606	18	110.1648	3.289	21
474	542	542	6:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<3>,3|C<4>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<3>,3|C<4>}	111.7950	0.599	4	111.7593	0.353	6	111.7593	0.353	6	110.3804	1.710	14	110.5992	1.606	18	110.1648	3.289	21
474	542	542	6:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<4>,3|C<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<4>,3|C<3>}	111.6880	0.820	2	111.7593	0.353	6	111.7593	0.353	6	110.3804	1.710	14	110.5992	1.606	18	110.1648	3.289	21
474	542	542	6:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|C<4>,2|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	109.2195	0.057	2	109.2195	0.003	2	109.3462	0.073	8	110.3804	1.710	14	110.5992	1.606	18	110.1648	3.289	21
474	542	542	6:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|O<2>,2|C<4>,2|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH){1|N<3>,2|C<4>,4|C<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH){1|N<3>,2|C<4>,4|C<3>}	109.2610	0.460	2	109.2610	0.211	2	109.3462	0.073	8	110.3804	1.710	14	110.5992	1.606	18	110.1648	3.289	21
474	542	542	6:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:3:4:	4:3:4:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]S)(C[6]N[6]HH)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]S)(C[6]N[6]HH)	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|C<4>,2|S<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]S)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]S)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	109.4522	0.260	4	109.4522	0.067	4	109.3462	0.073	8	110.3804	1.710	14	110.5992	1.606	18	110.1648	3.289	21
474	542	542	6:SP3_SP3_SP3	C[5,5,6]	N[5,6]	N[5,6]	4:3:3:3:	4:4:3:	4:4:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]O)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]O)	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|O<1>,4|C<3>,8|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]O){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]O){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	110.1860	0.000	1	110.1860	0.000	1	110.1860	0.000	1	110.1860	0.000	1	110.5992	1.606	18	110.1648	3.289	21
474	542	542	6:SP3_SP3_SP3	C[5,6]	N[5,6]	N[5,6]	3:3:3:1:	4:4:4:	4:4:4:	N[5,6]-3:N[5,6]-3:C[6a]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6](N[5,6]C[5]C[6])2(C[6a]C[6a]2)(H)	N[5,6](C[5,6]N[5,6]C[6a]H)(C[5]C[5]HH)(C[6]C[6]HH)	N[5,6](C[5,6]N[5,6]C[6a]H)(C[5]C[5]HH)(C[6]C[6]HH)	C[5,6](N[5,6]C[5]C[6])2(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|C<3>,9|H<1>}	N[5,6](C[5,6]N[5,6]C[6a]H)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	N[5,6](C[5,6]N[5,6]C[6a]H)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	104.4300	0.000	1	104.4300	0.000	1	104.4300	0.000	1	104.4300	0.000	1	104.4300	0.000	1	110.1648	3.289	21
474	542	562	5:SP3_SP2_SP3	C[5]	N[5,6]	Si[5]	3:4:1:1:	3:4:3:	4:2:4:4:	N[5,6]-3:Si[5]-4:H-1:H-1:	C[5,6]-3:C[5]-4:C[6]-3:	C[5]-4:O[5]-2:C-4:C-4:	C[5](N[5,6]C[5,6]C[6])(Si[5]O[5]CC)(H)2	N[5,6](C[5,6]C[6]O[5])(C[5]Si[5]HH)(C[6]C[6]O)	Si[5](C[5]N[5,6]HH)(O[5]C[5,6])(CH3)2	C[5](N[5,6]C[5,6]C[6])(Si[5]O[5]CC)(H)2{1|O<1>,2|C<4>}	N[5,6](C[5,6]C[6]O[5])(C[5]Si[5]HH)(C[6]C[6]O){3|C<4>,4|H<1>}	Si[5](C[5]N[5,6]HH)(O[5]C[5,6])(CH3)2{1|C<3>,1|C<4>}	103.1440	0.000	2	103.1440	0.000	2	103.1440	0.000	2	103.1440	0.000	2	104.8210	2.898	5	104.6126	2.936	10
474	542	562	5:SP3_SP2_SP3	C[5]	N[5,6]	Si[5]	3:4:1:1:	3:4:4:	4:2:4:4:	N[5,6]-3:Si[5]-4:H-1:H-1:	C[5,6]-3:C[6]-4:C[5]-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5](N[5,6]C[5,6]C[6])(Si[5]O[5]CC)(H)2	N[5,6](C[5,6]C[6]O[5])(C[6]C[5,6]HH)(C[5]Si[5]HH)	Si[5](C[5]N[5,6]HH)(O[5]C[5,6])(CH3)2	C[5](N[5,6]C[5,6]C[6])(Si[5]O[5]CC)(H)2{1|C<3>,1|C<4>,2|H<1>}	N[5,6](C[5,6]C[6]O[5])(C[6]C[5,6]HH)(C[5]Si[5]HH){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	Si[5](C[5]N[5,6]HH)(O[5]C[5,6])(CH3)2{2|C<4>}	105.4270	0.802	2	105.4270	0.643	2	105.4270	0.643	2	105.4270	0.643	2	104.8210	2.898	5	104.6126	2.936	10
474	542	562	5:SP3_SP2_SP3	C[5]	N[5,6]	Si[5]	3:4:3:1:	4:3:3:	4:2:4:4:	N[5,6]-3:Si[5]-4:N[6a]-3:H-1:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:O[5]-2:C-4:C-4:	C[5](N[5,6]C[5,6]C[6])(Si[5]O[5]CC)(N[6a]C[6a]2)(H)	N[5,6](C[5]N[6a]Si[5]H)(C[5,6]C[6]O[5])(C[6]C[6]H)	Si[5](C[5]N[5,6]N[6a]H)(O[5]C[5,6])(CH3)2	C[5](N[5,6]C[5,6]C[6])(Si[5]O[5]CC)(N[6a]C[6a]2)(H){1|O<1>,2|H<1>,4|C<3>}	N[5,6](C[5]N[6a]Si[5]H)(C[5,6]C[6]O[5])(C[6]C[6]H){2|C<4>,2|H<1>,3|C<3>}	Si[5](C[5]N[5,6]N[6a]H)(O[5]C[5,6])(CH3)2{4|C<3>}	106.9630	0.000	1	106.9630	0.000	1	106.9630	0.000	1	106.9630	0.000	1	104.8210	2.898	5	104.6126	2.936	10
474	542	562	5:SP3_SP2_SP3	C[5]	N[5]	Si[5]	4:3:1:1:	4:3:4:	4:2:4:4:	Si[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C[5](Si[5]O[5]CC)(N[5]C[5]C)(H)2	N[5](C[5]Si[5]HH)(C[5]O[5]C)(CH3)	Si[5](C[5]N[5]HH)(O[5]C[5])(CH3)2	C[5](Si[5]O[5]CC)(N[5]C[5]C)(H)2{1|C<4>}	N[5](C[5]Si[5]HH)(C[5]O[5]C)(CH3){2|C<4>}	Si[5](C[5]N[5]HH)(O[5]C[5])(CH3)2{2|C<4>}	102.1710	0.000	1	102.1710	0.000	1	102.1710	0.000	1	103.1343	0.830	3	104.4042	3.599	5	104.6126	2.936	10
474	542	562	5:SP3_SP2_SP3	C[5]	N[5]	Si[5]	4:3:1:1:	4:3:4:	4:2:4:4:	Si[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O[5]-2:Si-4:Si-4:	C[5](Si[5]O[5]Si2)(N[5]C[5]C)(H)2	N[5](C[5]Si[5]HH)(C[5]O[5]C)(CH3)	Si[5](C[5]N[5]HH)(O[5]C[5])(SiC3)2	C[5](Si[5]O[5]Si2)(N[5]C[5]C)(H)2{1|C<4>}	N[5](C[5]Si[5]HH)(C[5]O[5]C)(CH3){2|Si<4>}	Si[5](C[5]N[5]HH)(O[5]C[5])(SiC3)2{2|C<4>}	103.6160	0.518	2	103.6160	0.268	2	103.6160	0.268	2	103.1343	0.830	3	104.4042	3.599	5	104.6126	2.936	10
474	542	562	5:SP3_SP2_SP3	C[5]	N[5]	Si[5]	4:3:1:1:	4:4:3:	4:4:4:4:	Si[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5](Si[5]C[5]CC)(N[5]C[5]C)(H)2	N[5](C[5]Si[5]HH)(C[5]C[5]CH)(CCO)	Si[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2	C[5](Si[5]C[5]CC)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	N[5](C[5]Si[5]HH)(C[5]C[5]CH)(CCO){2|C<4>,2|H<1>}	Si[5](C[5]C[5]HH)(C[5]N[5]HH)(CH3)2{1|H<1>,2|C<3>}	106.3090	0.802	2	106.3090	0.643	2	106.3090	0.643	2	106.3090	0.643	2	104.4042	3.599	5	104.6126	2.936	10
474	542	610	0:SP3_SP3_SP3	C[5]	N[5]	B	3:4:4:1:	3:4:4:	4:3:1:1:	N[5]-3:C[5]-4:B-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:N[6]-3:H-1:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(BN[6]HH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]BH)(C[5]C[5]CC)	B(C[5]C[5]N[5]H)(N[6]C[6]2)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(BN[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]BH)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	B(C[5]C[5]N[5]H)(N[6]C[6]2)(H)2	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1
474	542	618	0:SP3_SP2_SP2	C[5]	N[5]	B[6]	3:4:3:3:	4:3:4:	4:2:2:	N[5]-3:C[5]-4:B[6]-3:B[6]-3:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O[6]-2:O[6]-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(B[6]O[6]2)2	N[5](C[5]B[6]2C[5])(C[6a]C[6a]2)(C[5]C[5]CC)	B[6](C[5]B[6]C[5]N[5])(O[6]C[6])2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(B[6]O[6]2)2{2|C<3>,2|H<1>,6|C<4>}	N[5](C[5]B[6]2C[5])(C[6a]C[6a]2)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>,4|O<2>}	B[6](C[5]B[6]C[5]N[5])(O[6]C[6])2{1|C<3>,2|O<2>,4|H<1>,5|C<4>}	114.3660	2.374	2	114.3660	5.638	2	114.3660	5.638	2	114.3660	5.638	2	114.3660	5.638	2	114.3660	5.638	2
474	542	622	0:SP3_SP2_SP2	C[5,6,6]	N[5,6]	O[6]	3:3:4:2:	4:4:3:	4:3:	N[5,6]-3:C[5]-3:C[6,6]-4:O[6]-2:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6]-3:	C[5,6,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6,6]C[6]2C)(O[6]C[6])	N[5,6](C[5,6,6]C[6,6]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O)	O[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]O)	C[5,6,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6,6]C[6]2C)(O[6]C[6]){2|C<3>,2|C<4>,2|O<1>,7|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,3|C<4>,3|H<1>}	O[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]O){2|H<1>,3|C<3>,4|C<4>}	104.7220	0.025	2	104.7220	0.001	2	104.7220	0.001	2	104.7220	0.001	2	104.7220	0.001	2	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	3:2:2:3:	3:4:4:	3:4:	N[5]-3:O[6]-2:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3)	O[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[6]N[5]S[5])	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	O[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[6]N[5]S[5]){1|N<2>,2|C<4>,5|C<3>}	108.0430	0.000	1	108.0430	0.000	1	108.0430	0.000	1	108.0430	0.000	1	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	3:3:2:2:	4:3:4:	4:3:	C[5,6]-3:N[5]-3:O[6]-2:O-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5]C[6])(N[5]C[5]C)(O[6]C[6])(OC)	N[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]O)(CC3)	O[6](C[5,6]C[5,6]N[5]O)(C[6]C[6]C)	C[5,6](C[5,6]C[5]C[6])(N[5]C[5]C)(O[6]C[6])(OC){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]O)(CC3){1|C<3>,2|C<4>}	O[6](C[5,6]C[5,6]N[5]O)(C[6]C[6]C){1|H<1>,2|C<4>,3|C<3>}	109.0220	0.416	3	109.0220	0.173	3	109.0220	0.173	3	109.0220	0.173	3	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	3:4:2:3:	3:4:3:	3:4:	N[5]-3:C[5]-4:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]C){1|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2){3|C<4>,3|H<1>,6|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){1|N<3>,3|C<4>,6|C<3>}	104.1890	0.000	1	104.1890	0.000	1	104.9133	0.400	3	104.9133	0.400	3	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	3:4:2:3:	3:4:3:	3:4:	N[5]-3:C[5]-4:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C[6a]-3:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2){2|C<4>,4|H<1>,6|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){1|H<1>,1|N<3>,2|C<4>,6|C<3>}	105.2755	0.118	2	105.2755	0.014	2	104.9133	0.400	3	104.9133	0.400	3	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:2:3:1:	4:4:3:	3:4:	C[5,6]-4:O[6]-2:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]O)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(N[5]C[5]C)(H){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H){2|H<1>,3|C<3>,3|C<4>}	106.2625	0.777	2	106.2625	0.604	2	106.2625	0.604	2	106.2625	0.604	2	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:1:	3:4:4:	4:2:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6]-2:	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O[6]N[6])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(CCHH)	O[6](C[5,6]C[5,6]N[5]H)(N[6]C[6])	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O[6]N[6])(H){2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(CCHH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	O[6](C[5,6]C[5,6]N[5]H)(N[6]C[6]){3|C<3>,3|C<4>}	112.2990	0.000	1	112.2990	0.000	1	112.3160	0.001	3	112.3160	0.001	3	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:1:	3:4:4:	4:2:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6]-2:	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O[6]N[6])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(CC[6a]HH)	O[6](C[5,6]C[5,6]N[5]H)(N[6]C[6])	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O[6]N[6])(H){2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(CC[6a]HH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	O[6](C[5,6]C[5,6]N[5]H)(N[6]C[6]){3|C<3>,3|C<4>}	112.3245	0.032	2	112.3245	0.001	2	112.3160	0.001	3	112.3160	0.001	3	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:1:	3:4:4:	4:3:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6a]C[6]Cl)(N[5]C[5,6a]S)(O[6]C[6])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO)	O[6](C[5,6]C[5,6]N[5]H)(C[6]C[6a]N[6])	C[5,6](C[5,6]C[5,6a]C[6]Cl)(N[5]C[5,6a]S)(O[6]C[6])(H){1|N<2>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	O[6](C[5,6]C[5,6]N[5]H)(C[6]C[6a]N[6]){1|Cl<1>,1|C<4>,1|S<4>,4|C<3>}	108.3200	0.000	1	108.3200	0.000	1	108.3200	0.000	1	108.3200	0.000	1	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:1:	4:3:4:	4:3:	C[5,5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6]-4:C[5,6a]-3:S-4:	C[5,6]-4:C[6,6a]-3:	C[5,6](C[5,5,6]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]S)(O[6]C[6,6a])(H)	N[5](C[5,6]C[5,5,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O[6](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6,6a]C[6a])	C[5,6](C[5,5,6]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]S)(O[6]C[6,6a])(H){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6]C[5,5,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O[6](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,1|S<4>,4|C<3>}	110.5640	0.000	1	110.5640	0.000	1	110.5640	0.000	1	110.5640	0.000	1	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH){2|C<4>,2|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){2|H<1>,3|C<4>,5|C<3>}	105.6095	0.216	2	105.6095	0.047	2	106.5770	1.665	24	106.5770	1.665	24	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|H<1>,2|C<4>,5|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){2|H<1>,3|C<4>,5|C<3>}	106.1448	1.085	6	106.3368	1.637	14	106.5770	1.665	24	106.5770	1.665	24	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){2|C<4>,2|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){1|Br<1>,1|H<1>,3|C<4>,5|C<3>}	106.2010	0.547	2	106.3368	1.637	14	106.5770	1.665	24	106.5770	1.665	24	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){2|C<4>,2|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){2|H<1>,3|C<4>,5|C<3>}	106.5740	1.703	6	106.3368	1.637	14	106.5770	1.665	24	106.5770	1.665	24	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){1|N<2>,2|H<1>,3|C<4>,4|C<3>}	107.6000	0.000	1	107.6000	0.000	1	106.5770	1.665	24	106.5770	1.665	24	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){1|N<2>,2|H<1>,3|C<4>,4|C<3>}	106.8847	0.628	3	106.8847	0.394	3	106.5770	1.665	24	106.5770	1.665	24	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	O[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5]C[6]N[5]){1|H<1>,1|N<2>,3|C<4>,5|C<3>}	110.0110	0.000	1	110.0110	0.000	1	106.5770	1.665	24	106.5770	1.665	24	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|H<1>,1|N<2>,1|O<2>,2|C<4>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){1|H<1>,1|N<2>,1|O<2>,3|C<4>,4|C<3>}	106.5497	0.429	3	106.5497	0.184	3	106.5770	1.665	24	106.5770	1.665	24	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	4:3:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6,6]-3:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[5,6]C[5]C[6]N[5])(C[6,6]C[6,6]C[6])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){2|C<4>,2|H<1>,4|C<3>}	O[6](C[5,6]C[5]C[6]N[5])(C[6,6]C[6,6]C[6]){1|N<3>,2|H<1>,3|C<4>,4|C<3>}	106.1690	0.266	2	106.1690	0.071	2	106.1690	0.071	2	106.1690	0.071	2	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:2:4:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-4:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]HH){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){3|C<3>,3|C<4>,3|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){3|H<1>,4|C<3>,4|C<4>}	105.9290	0.000	1	105.9290	0.000	1	105.9290	0.000	1	105.9290	0.000	1	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:3:2:	4:4:3:	4:3:	C[5,6]-4:C[6a]-3:N[5]-3:O[6]-2:	C[5,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[6,6a]-3:	C[5,6](C[5,6]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,5]C)(O[6]C[6,6a])	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO)	O[6](C[5,6]C[5,6]C[6a]N[5])(C[6,6a]C[6,6a]C[6a])	C[5,6](C[5,6]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,5]C)(O[6]C[6,6a]){3|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	O[6](C[5,6]C[5,6]C[6a]N[5])(C[6,6a]C[6,6a]C[6a]){2|C<4>,3|H<1>,5|C<3>}	109.6100	0.000	1	109.6100	0.000	1	109.6100	0.000	1	109.6100	0.000	1	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:4:2:	4:4:3:	4:3:	C[6]-4:N[5]-3:C[5]-4:O[6]-2:	C[5,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[6]-3:	C[5,6](C[6]C[5,6]HH)(N[5]C[5,5]C)(C[5]O[5]HH)(O[6]C[6])	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]O[6])(COO)	O[6](C[5,6]C[5]C[6]N[5])(C[6]N[6]O)	C[5,6](C[6]C[5,6]HH)(N[5]C[5,5]C)(C[5]O[5]HH)(O[6]C[6]){1|N<3>,1|O<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6]C[5]C[6]O[6])(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	O[6](C[5,6]C[5]C[6]N[5])(C[6]N[6]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	106.6740	0.000	1	106.6740	0.000	1	106.6740	0.000	1	106.5810	0.017	2	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP2	C[5,6]	N[5]	O[6]	4:3:4:2:	4:4:3:	4:3:	C[6]-4:N[5]-3:C[5]-4:O[6]-2:	C[5,6]-4:C[5,5]-4:C-3:	C[5,6]-4:C[6]-3:	C[5,6](C[6]C[5,6]HH)(N[5]C[5,5]C)(C[5]O[5]HH)(O[6]C[6])	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO)	O[6](C[5,6]C[5]C[6]N[5])(C[6]N[6]O)	C[5,6](C[6]C[5,6]HH)(N[5]C[5,5]C)(C[5]O[5]HH)(O[6]C[6]){1|N<3>,1|O<1>,4|C<3>}	N[5](C[5,6]C[5]C[6]O[6])(C[5,5]C[5]2O[5])(COO){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O[6](C[5,6]C[5]C[6]N[5])(C[6]N[6]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	106.4880	0.000	1	106.4880	0.000	1	106.4880	0.000	1	106.5810	0.017	2	107.2067	4.162	44	107.0986	4.240	46
474	542	622	0:SP3_SP2_SP3	C[5,3x6]	N[5,6]	O[6]	4:4:3:2:	4:3:4:	4:3:	C[5,6,6]-4:C[3x6]-4:N[5,6]-3:O[6]-2:	C[5,3x6]-4:C[5,6a]-3:C[6]-4:	C[5,3x6]-4:C[6]-3:	C[5,3x6](C[5,6,6]C[5,6a]C[6,6a]C[6])(C[3x6]C[6,6]N[6,6]H)(N[5,6]C[5,6a]C[6])(O[6]C[6])	N[5,6](C[5,3x6]C[5,6,6]C[3x6]O[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6]CH)	O[6](C[5,3x6]C[5,6,6]C[3x6]N[5,6])(C[6]C[6,6a]O)	C[5,3x6](C[5,6,6]C[5,6a]C[6,6a]C[6])(C[3x6]C[6,6]N[6,6]H)(N[5,6]C[5,6a]C[6])(O[6]C[6]){1|O<1>,3|C<4>,5|C<3>,5|H<1>}	N[5,6](C[5,3x6]C[5,6,6]C[3x6]O[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6]CH){1|N<3>,2|C<4>,3|H<1>,5|C<3>}	O[6](C[5,3x6]C[5,6,6]C[3x6]N[5,6])(C[6]C[6,6a]O){1|H<1>,1|N<3>,3|C<4>,4|C<3>}	105.2390	0.000	1	105.2390	0.000	1	105.2390	0.000	1	105.2390	0.000	1	105.2390	0.000	1	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6,6]	N[5,6]	O[6]	4:3:2:1:	4:4:3:	4:3:	C[5,5,6,6]-4:N[5,6]-3:O[6]-2:H-1:	C[5,5,6]-4:C[5,6,6]-4:C-3:	C[5,6,6]-4:C[6,6]-3:	C[5,6,6](C[5,5,6,6]C[5,6,6a]C[5,5,6]H)(N[5,6]C[5,5,6]C)(O[6]C[6,6])(H)	N[5,6](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,6,6]C[5,5,6,6]O[6]H)(COO)	O[6](C[5,6,6]C[5,5,6,6]N[5,6]H)(C[6,6]C[6,6]C[6])	C[5,6,6](C[5,5,6,6]C[5,6,6a]C[5,5,6]H)(N[5,6]C[5,5,6]C)(O[6]C[6,6])(H){1|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,5,6]C[5,6,6a]C[5,5,6]H)(C[5,6,6]C[5,5,6,6]O[6]H)(COO){2|H<1>,4|C<3>}	O[6](C[5,6,6]C[5,5,6,6]N[5,6]H)(C[6,6]C[6,6]C[6]){3|C<3>,3|C<4>,3|H<1>}	110.0680	0.000	1	110.0680	0.000	1	110.0680	0.000	1	110.0680	0.000	1	110.0680	0.000	1	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6,6]	N[5]	O[6]	4:3:3:2:	4:3:1:	4:4:	C[5,6,6]-4:C[6]-3:N[5]-3:O[6]-2:	C[5,6,6]-4:C[5]-3:H-1:	C[5,6,6]-4:C[6]-4:	C[5,6,6](C[5,6,6]N[5]N[6]O[6])(C[6]N[6]O)(N[5]C[5]H)(O[6]C[6])	N[5](C[5,6,6]C[5,6,6]C[6]O[6])(C[5]N[5]O)(H)	O[6](C[5,6,6]C[5,6,6]C[6]N[5])(C[6]C[6]HH)	C[5,6,6](C[5,6,6]N[5]N[6]O[6])(C[6]N[6]O)(N[5]C[5]H)(O[6]C[6]){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	N[5](C[5,6,6]C[5,6,6]C[6]O[6])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|N<3>}	O[6](C[5,6,6]C[5,6,6]C[6]N[5])(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,3|H<1>,3|N<3>}	114.5580	0.000	1	114.5580	0.000	1	114.5580	0.000	1	109.3053	21.030	3	109.3053	21.030	3	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6,6]	N[5]	O[6]	4:3:3:2:	4:3:1:	4:4:	C[5,6,6]-4:N[5]-3:N[6]-3:O[6]-2:	C[5,6,6]-4:C[5]-3:H-1:	C[5,6,6]-4:C[6]-4:	C[5,6,6](C[5,6,6]C[6]N[5]O[6])(N[5]C[5]H)(N[6]C[6]C)(O[6]C[6])	N[5](C[5,6,6]C[5,6,6]N[6]O[6])(C[5]N[5]O)(H)	O[6](C[5,6,6]C[5,6,6]N[5]N[6])(C[6]C[6]HH)	C[5,6,6](C[5,6,6]C[6]N[5]O[6])(N[5]C[5]H)(N[6]C[6]C)(O[6]C[6]){1|C<4>,1|N<3>,3|H<1>,3|O<1>}	N[5](C[5,6,6]C[5,6,6]N[6]O[6])(C[5]N[5]O)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O[6](C[5,6,6]C[5,6,6]N[5]N[6])(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<2>,3|C<3>,3|H<1>}	106.6790	0.822	2	106.6790	0.675	2	106.6790	0.675	2	109.3053	21.030	3	109.3053	21.030	3	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	3:2:2:3:	3:4:4:	3:4:	N[5]-3:O[6]-2:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]S[5])	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]S[5]){1|H<1>,1|N<2>,2|C<4>,4|C<3>}	107.9040	0.000	1	107.9040	0.000	1	107.9040	0.000	1	107.9040	0.000	1	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	3:3:4:2:	3:4:1:	4:4:	C[5]-3:N[5]-3:C[6]-4:O[6]-2:	C[5,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:C[6]-4:	C[5,6](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6]C[6]HH)(O[6]C[6])	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(H)	O[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)	C[5,6](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6]C[6]HH)(O[6]C[6]){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	111.7120	0.379	2	111.7120	0.144	2	111.7120	0.144	2	111.7120	0.144	2	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	3:3:4:2:	4:3:3:	4:4:	N[5]-3:C[6]-3:C[5]-4:O[6]-2:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6]-4:	C[5,6](N[5]C[6a]C[5])(C[6]N[5,6]N)(C[5]C[5]HH)(O[6]C[6])	N[5](C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2)(C[5]C[5]O)	O[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)	C[5,6](N[5]C[6a]C[5])(C[6]N[5,6]N)(C[5]C[5]HH)(O[6]C[6]){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|N<2>,1|N<3>,2|C<3>,6|H<1>}	O[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH){1|N<2>,1|N<3>,2|C<3>,2|C<4>,3|H<1>}	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:2:3:1:	4:4:4:	3:4:	C[5,6]-4:O[6]-2:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]HH)	O[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,6]N[5]H)	C[5,6](C[5,6]C[5]C[6]H)(O[6]C[6,6a])(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]HH)(CC[6a]HH){1|C<3>,1|C<4>,3|H<1>}	O[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,6]N[5]H){1|H<1>,3|C<3>,4|C<4>}	109.2195	0.484	2	109.2195	0.235	2	109.2195	0.235	2	109.2195	0.235	2	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:1:	3:4:3:	4:4:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6a]-3:C[5,6]-4:C-3:	C[5,6]-4:C[6]-4:	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(O[6]C[6])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(CCO)	O[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(O[6]C[6])(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(CCO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	105.9210	0.000	1	105.9210	0.000	1	105.9210	0.000	1	105.9210	0.000	1	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:1:	3:4:4:	4:3:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6a]-3:C[5,6]-4:S-4:	C[5,6]-4:C[6]-3:	C[5,6](C[5,6]C[5,6a]C[6]Cl)(N[5]C[5,6a]S)(O[6]C[6])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO)	O[6](C[5,6]C[5,6]N[5]H)(C[6]C[6a]N[6])	C[5,6](C[5,6]C[5,6a]C[6]Cl)(N[5]C[5,6a]S)(O[6]C[6])(H){1|N<2>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]O[6]H)(SC[6a]OO){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	O[6](C[5,6]C[5,6]N[5]H)(C[6]C[6a]N[6]){1|Cl<1>,1|C<4>,1|S<4>,4|C<3>}	107.3500	0.000	1	107.3500	0.000	1	107.3500	0.000	1	107.3500	0.000	1	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:1:	4:3:1:	4:4:	C[5,5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:C[6]-4:	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(O[6]C[6])(H)	N[5](C[5,6]C[5,5,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(H)	O[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH)	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(O[6]C[6])(H){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6]C[5,5,6]O[6]H)(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,2|C<4>,3|C<3>}	O[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	107.8880	0.000	1	107.8880	0.000	1	107.8880	0.000	1	110.0573	16.940	3	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:1:	4:3:1:	4:4:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6]-4:	C[5,6](C[5,6]N[5]O[6]H)(N[5]C[5]H)(O[6]C[6])(H)	N[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]C)(H)	O[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)	C[5,6](C[5,6]N[5]O[6]H)(N[5]C[5]H)(O[6]C[6])(H){1|C<3>,1|C<4>,3|H<1>}	N[5](C[5,6]C[5,6]O[6]H)(C[5]N[5]C)(H){1|C<4>,1|O<2>,2|H<1>}	O[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH){1|C<3>,1|N<3>,1|O<2>,4|H<1>}	111.1420	5.179	2	111.1420	26.820	2	111.1420	26.820	2	110.0573	16.940	3	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:1:	4:4:3:	4:3:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5,6]-4:N[6]-3:	C[5,6](C[5,6]C[6,6a]C[5]O)(N[5]C[5]C)(O[6]N[6])(H)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O)	O[6](C[5,6]C[5,6]N[5]H)(N[6]C[6,6a]C)	C[5,6](C[5,6]C[6,6a]C[5]O)(N[5]C[5]C)(O[6]N[6])(H){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O[6](C[5,6]C[5,6]N[5]H)(N[6]C[6,6a]C){1|O<2>,2|C<4>,3|C<3>}	107.2980	0.000	1	107.2980	0.000	1	107.2980	0.000	1	107.2980	0.000	1	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:1:	4:4:3:	4:4:	C[5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6]-4:S[5]-4:C-3:	C[5,6]-4:C[6]-4:	C[5,6](C[5,6]C[6]O[5]H)(N[5]S[5]C)(O[6]C[6])(H)	N[5](C[5,6]C[5,6]O[6]H)(S[5]O[5]OO)(COO)	O[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)	C[5,6](C[5,6]C[6]O[5]H)(N[5]S[5]C)(O[6]C[6])(H){1|C<4>,2|O<1>,4|H<1>}	N[5](C[5,6]C[5,6]O[6]H)(S[5]O[5]OO)(COO){1|H<1>,2|C<4>}	O[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<2>,1|S<4>,3|H<1>}	106.8870	0.173	2	106.8870	0.030	2	106.8870	0.030	2	106.8870	0.030	2	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:2:	4:3:1:	4:4:	C[6]-4:N[5]-3:O[5]-2:O[6]-2:	C[5,6]-4:C[5]-3:O-1:	C[5,6]-4:C[6]-4:	C[5,6](C[6]C[6]HH)(N[5]C[5]O)(O[5]C[5])(O[6]C[6])	N[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]C)(O)	O[6](C[5,6]C[6]N[5]O[5])(C[6]O[6]CC)	C[5,6](C[6]C[6]HH)(N[5]C[5]O)(O[5]C[5])(O[6]C[6]){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	N[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	O[6](C[5,6]C[6]N[5]O[5])(C[6]O[6]CC){1|O<1>,2|H<1>,3|C<3>}	105.2130	0.437	2	105.2130	0.191	2	105.2130	0.191	2	105.2130	0.191	2	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH){2|C<4>,2|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){1|H<1>,1|O<2>,3|C<4>,5|C<3>}	107.0400	0.000	1	105.7698	0.753	4	106.6821	2.291	22	106.6821	2.291	22	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH){2|C<4>,2|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){2|H<1>,3|C<4>,5|C<3>}	105.3463	0.232	3	105.7698	0.753	4	106.6821	2.291	22	106.6821	2.291	22	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|H<1>,2|C<4>,5|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){2|H<1>,3|C<4>,5|C<3>}	106.1853	0.875	3	106.3199	1.037	11	106.6821	2.291	22	106.6821	2.291	22	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){2|C<4>,2|H<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){2|H<1>,3|C<4>,5|C<3>}	106.3704	1.119	8	106.3199	1.037	11	106.6821	2.291	22	106.6821	2.291	22	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]C){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|H<1>,1|N<2>,3|C<3>,3|C<4>}	O[6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5]C[6]N[5]){1|N<2>,4|C<4>,5|C<3>}	105.4130	0.000	1	105.4130	0.000	1	106.6821	2.291	22	106.6821	2.291	22	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){1|H<1>,1|N<2>,3|C<4>,5|C<3>}	108.9080	0.000	1	108.9737	2.684	4	106.6821	2.291	22	106.6821	2.291	22	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){1|N<2>,2|H<1>,3|C<4>,4|C<3>}	108.9957	2.006	3	108.9737	2.684	4	106.6821	2.291	22	106.6821	2.291	22	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]N[6]O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){1|H<1>,1|N<2>,1|O<2>,2|C<4>,3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){1|H<1>,1|N<2>,1|O<2>,3|C<4>,4|C<3>}	106.5505	0.098	2	106.5505	0.010	2	106.6821	2.291	22	106.6821	2.291	22	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:3:	3:4:4:	4:3:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:C[6,6]-3:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6])(C[6]C[6]H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[5,6]C[5]C[6]N[5])(C[6,6]C[6,6]C[6])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6])(C[6]C[6]H){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CH3){2|C<4>,2|H<1>,4|C<3>}	O[6](C[5,6]C[5]C[6]N[5])(C[6,6]C[6,6]C[6]){1|N<3>,2|H<1>,3|C<4>,4|C<3>}	105.0500	0.979	2	105.0500	0.958	2	105.0500	0.958	2	105.0500	0.958	2	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:3:	4:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-3:	C[5,6]-4:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6]CC)(N[5]C[5,6]C)(O[6]C[6,6a])(C[6]C[6]H)	N[5](C[5,6]C[5,6]C[6]Ru)(C[5,6]C[5]C[6]O[6])(CH3)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6]CC)(N[5]C[5,6]C)(O[6]C[6,6a])(C[6]C[6]H){1|Ru<11>,1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]Ru)(C[5,6]C[5]C[6]O[6])(CH3){2|C<3>,2|H<1>,4|C<4>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){2|H<1>,3|C<3>,5|C<4>}	107.6195	1.449	2	107.6195	2.099	2	107.6195	2.099	2	107.6195	2.099	2	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:2:4:	3:4:4:	3:4:	C[5]-4:N[5]-3:O[6]-2:C[6]-4:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])	C[5,6](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O[6]C[6,6a])(C[6]C[6]HH){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]O[6])(CCHH){3|C<3>,3|C<4>,3|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5]){3|H<1>,4|C<3>,4|C<4>}	105.1360	0.000	1	105.1360	0.000	1	105.1360	0.000	1	105.1360	0.000	1	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:3:3:2:	4:3:1:	4:4:	C[6]-4:C[5]-3:N[5]-3:O[6]-2:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6]-4:	C[5,6](C[6]C[6]HH)(C[5]C[5]O)(N[5]C[5]H)(O[6]C[6])	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H)	O[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH)	C[5,6](C[6]C[6]HH)(C[5]C[5]O)(N[5]C[5]H)(O[6]C[6]){1|O<1>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H){1|O<2>,2|C<4>,3|H<1>}	O[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:4:3:2:	4:3:1:	4:4:	C[5]-4:C[6]-4:N[5]-3:O[6]-2:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6]-4:	C[5,6](C[5]C[5]HO)(C[6]C[6]CH)(N[5]C[5]H)(O[6]C[6])	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H)	O[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH)	C[5,6](C[5]C[5]HO)(C[6]C[6]CH)(N[5]C[5]H)(O[6]C[6]){1|O<1>,3|C<4>,4|H<1>}	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	111.6760	0.000	1	111.6760	0.000	1	109.7015	7.800	4	109.7448	5.859	5	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:4:3:2:	4:3:1:	4:4:	C[5]-4:C[6]-4:N[5]-3:O[6]-2:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6]-4:	C[5,6](C[5]C[5]HO)(C[6]C[6]HH)(N[5]C[5]H)(O[6]C[6])	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H)	O[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH)	C[5,6](C[5]C[5]HO)(C[6]C[6]HH)(N[5]C[5]H)(O[6]C[6]){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H){1|O<2>,2|C<4>,5|H<1>}	O[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]CH){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	109.0433	3.017	3	109.0433	9.101	3	109.7015	7.800	4	109.7448	5.859	5	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP2_SP3	C[5,6]	N[5]	O[6]	4:4:3:2:	4:3:1:	4:4:	C[5]-4:C[6]-4:N[5]-3:O[6]-2:	C[5,6]-4:C[5]-3:O-1:	C[5,6]-4:C[6]-4:	C[5,6](C[5]C[6a]2C[5])(C[6]C[6]HH)(N[5]C[5]O)(O[6]C[6])	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]C)(O)	O[6](C[5,6]C[5]C[6]N[5])(C[6]O[6]CC)	C[5,6](C[5]C[6a]2C[5])(C[6]C[6]HH)(N[5]C[5]O)(O[6]C[6]){1|O<2>,2|O<1>,3|C<4>,4|C<3>}	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]C)(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O[6](C[5,6]C[5]C[6]N[5])(C[6]O[6]CC){1|O<1>,2|H<1>,5|C<3>}	109.9180	0.000	1	109.9180	0.000	1	109.9180	0.000	1	109.7448	5.859	5	107.6036	5.572	49	107.7000	6.215	54
474	542	622	0:SP3_SP3_SP3	C[5,6]	N[5,5]	O[6]	3:4:2:4:	4:4:4:	4:4:	N[5,5]-3:C[5,6]-4:O[6]-2:C-4:	C[5,5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6,6]-4:	C[5,6](N[5,5]C[5,5,6]C[5])(C[5,6]C[5,6,6]HH)(O[6]C[6,6])(CH3)	N[5,5](C[5,5,6]C[5,5,6]C[5,6,6]H)(C[5,6]C[5,6]O[6]C)(C[5]C[5]HH)	O[6](C[5,6]C[5,6]N[5,5]C)(C[6,6]C[5,6]C[6,6]C)	C[5,6](N[5,5]C[5,5,6]C[5])(C[5,6]C[5,6,6]HH)(O[6]C[6,6])(CH3){1|C<3>,3|H<1>,5|C<4>}	N[5,5](C[5,5,6]C[5,5,6]C[5,6,6]H)(C[5,6]C[5,6]O[6]C)(C[5]C[5]HH){1|C<3>,4|C<4>,4|H<1>}	O[6](C[5,6]C[5,6]N[5,5]C)(C[6,6]C[5,6]C[6,6]C){1|N<3>,1|O<2>,4|C<4>,4|H<1>}	113.0230	0.387	2	113.0230	0.150	2	113.0230	0.150	2	113.0230	0.150	2	113.0230	0.150	2	112.3595	0.640	4
474	542	622	0:SP3_SP3_SP3	C[5,6]	N[5]	O[6]	4:3:2:1:	4:4:4:	4:4:	C[5,5,6]-4:N[5]-3:O[6]-2:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5]C[5]S)(O[6]C[6])(H)	N[5](C[5,6]C[5,5,6]O[6]H)(C[5]C[5,5]HH)(SC[6a]OO)	O[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5]C[5]S)(O[6]C[6])(H){2|C<4>,7|H<1>}	N[5](C[5,6]C[5,5,6]O[6]H)(C[5]C[5,5]HH)(SC[6a]OO){2|H<1>,3|C<4>}	O[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HH){1|S<4>,2|H<1>,4|C<4>}	111.6320	0.000	1	111.6320	0.000	1	111.6320	0.000	1	111.6320	0.000	1	111.6960	0.008	2	112.3595	0.640	4
474	542	622	0:SP3_SP3_SP3	C[5,6]	N[5]	O[6]	4:3:3:2:	4:3:4:	4:4:	C[5,6]-4:N[5]-3:C[6a]-3:O[6]-2:	C[5,6]-4:C[5,6a]-3:C-4:	C[5,6]-4:C[6]-4:	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6])	N[5](C[5,6]C[5,6]C[6a]O[6])(C[5,6a]C[5,6a]C[6a])(CH3)	O[6](C[5,6]C[5,6]C[6a]N[5])(C[6]C[6]HH)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6]){1|C<4>,4|C<3>,6|H<1>}	N[5](C[5,6]C[5,6]C[6a]O[6])(C[5,6a]C[5,6a]C[6a])(CH3){1|H<1>,3|C<4>,4|C<3>}	O[6](C[5,6]C[5,6]C[6a]N[5])(C[6]C[6]HH){2|H<1>,3|C<4>,4|C<3>}	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	111.7600	0.000	1	111.6960	0.008	2	112.3595	0.640	4
474	542	622	6:SP3_SP2_SP2	C[5,6]	N[5,6]	O[6]	3:2:4:1:	4:3:4:	3:4:	N[5,6]-3:O[6]-2:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5,6]C[5]C[6])(O[6]C[6,6a])(C[5]S[5]CC)(H)	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[6,6a]O)(C[5]S[5]CC)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)	C[5,6](N[5,6]C[5]C[6])(O[6]C[6,6a])(C[5]S[5]CC)(H){1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[6,6a]O)(C[5]S[5]CC){2|C<3>,2|C<4>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H){1|H<1>,1|S<2>,3|C<3>,3|C<4>}	112.2970	0.000	1	112.2970	0.000	1	112.2970	0.000	1	112.2970	0.000	1	110.5089	0.846	9	110.5089	0.846	9
474	542	622	6:SP3_SP2_SP2	C[5,6]	N[5,6]	O[6]	3:2:4:1:	4:4:3:	3:4:	N[5,6]-3:O[6]-2:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5,6]C[5]C[6])(O[6]C[6,6a])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]O[6]H)(C[5]C[6a]C[5]H)(C[6]C[6,6a]O)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)	C[5,6](N[5,6]C[5]C[6])(O[6]C[6,6a])(C[5]C[5]HH)(H){1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5]O[6]H)(C[5]C[6a]C[5]H)(C[6]C[6,6a]O){4|C<3>,4|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H){2|C<4>,3|C<3>,3|H<1>}	110.8330	0.000	1	110.8330	0.000	1	110.8330	0.000	1	110.8330	0.000	1	110.5089	0.846	9	110.5089	0.846	9
474	542	622	6:SP3_SP2_SP2	C[5,6]	N[5,6]	O[6]	3:3:2:4:	3:4:3:	3:4:	N[5,6]-3:C[5]-3:O[6]-2:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(O[6]C[6,6a])(CH3)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]O)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(O[6]C[6,6a])(CH3){1|O<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]O){1|H<1>,1|O<1>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C){1|H<1>,1|O<1>,5|C<3>}	110.6690	0.000	1	110.6690	0.000	1	110.6690	0.000	1	110.6690	0.000	1	110.5089	0.846	9	110.5089	0.846	9
474	542	622	6:SP3_SP2_SP2	C[5,6]	N[5,6]	O[6]	3:3:2:4:	3:4:3:	4:3:	N[5,6]-3:C[5]-3:O[6]-2:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-3:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]O)(O[6]C[6])(CCHH)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[6a]C[5])	O[6](C[5,6]N[5,6]C[5]C)(C[6]C[6,6a]O)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]O)(O[6]C[6])(CCHH){1|O<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[6a]C[5]){1|H<1>,1|O<1>,6|C<3>}	O[6](C[5,6]N[5,6]C[5]C)(C[6]C[6,6a]O){1|O<1>,4|C<3>}	109.8120	0.000	1	109.8120	0.000	1	109.8120	0.000	1	109.8120	0.000	1	110.5089	0.846	9	110.5089	0.846	9
474	542	622	6:SP3_SP2_SP2	C[5,6]	N[5,6]	O[6]	3:3:3:2:	4:3:3:	4:3:	N[5,6]-3:C[5]-3:C[6a]-3:O[6]-2:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:C[6,6a]-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6,6a])	N[5,6](C[5,6]C[6a]C[5]O[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O)	O[6](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6,6a]C[6a])	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6,6a]){1|O<1>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[6a]C[5]O[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O){1|H<1>,7|C<3>}	O[6](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6,6a]C[6a]){1|H<1>,8|C<3>}	110.6070	0.000	1	110.6070	0.000	1	110.6070	0.000	1	110.6070	0.000	1	110.5089	0.846	9	110.5089	0.846	9
474	542	622	6:SP3_SP2_SP2	C[5,6]	N[5,6]	O[6]	3:4:2:3:	3:4:4:	3:4:	N[5,6]-3:C[5]-4:O[6]-2:C-3:	C[5,6a]-3:C[5,6]-4:C[6]-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CCH)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CCH){2|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH){1|H<1>,2|C<4>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C){1|H<1>,3|C<4>,4|C<3>}	109.9260	0.000	1	109.9260	0.000	1	109.9260	0.000	1	109.9260	0.000	1	110.5089	0.846	9	110.5089	0.846	9
474	542	622	6:SP3_SP2_SP2	C[5,6]	N[5,6]	O[6]	3:4:2:4:	3:4:4:	3:4:	N[5,6]-3:C[5]-4:O[6]-2:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CH3)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CH3){2|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH){1|H<1>,2|C<4>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C){1|H<1>,3|C<4>,4|C<3>}	109.6300	0.786	2	109.6300	0.618	2	109.6300	0.618	2	109.6300	0.618	2	110.5089	0.846	9	110.5089	0.846	9
474	542	622	6:SP3_SP2_SP2	C[5,6]	N[5,6]	O[6]	4:3:2:1:	4:4:3:	4:3:	C[3x5,6]-4:N[5,6]-3:O[6]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5,6]-3:	C[5,6](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5,6]C[5]C[6])(O[6]C[5,6])(H)	N[5,6](C[5,6]C[3x5,6]O[6]H)(C[5]C[5,5,6]HH)(C[6]C[5,6]O)	O[6](C[5,6]C[3x5,6]N[5,6]H)(C[5,6]C[5,6]C[5])	C[5,6](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5,6]C[5]C[6])(O[6]C[5,6])(H){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[3x5,6]O[6]H)(C[5]C[5,5,6]HH)(C[6]C[5,6]O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O[6](C[5,6]C[3x5,6]N[5,6]H)(C[5,6]C[5,6]C[5]){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	111.1760	0.000	1	111.1760	0.000	1	111.1760	0.000	1	111.1760	0.000	1	110.5089	0.846	9	110.5089	0.846	9
474	542	622	6:SP3_SP2_SP3	C[5,3x6]	N[5,6,6]	O[6,6]	3:4:2:4:	4:3:4:	4:2:	N[5,6,6]-3:C[6,6]-4:O[6,6]-2:C[5]-4:	C[5,3x6]-4:C[6,6]-3:C[5]-4:	C[5,3x6]-4:O[6,6]-2:	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]HH)(O[6,6]O[6,6])(C[5]C[5]HH)	N[5,6,6](C[5,3x6]C[6,6]O[6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5]HH)	O[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(O[6,6]C[3x6])	C[5,3x6](N[5,6,6]C[6,6]C[5])(C[6,6]C[6,6]HH)(O[6,6]O[6,6])(C[5]C[5]HH){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	N[5,6,6](C[5,3x6]C[6,6]O[6,6]C[5])(C[6,6]C[3x6]O)(C[5]C[5]HH){1|O<2>,2|C<4>,6|H<1>}	O[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(O[6,6]C[3x6]){1|C<3>,4|C<4>,4|H<1>}	108.2710	0.000	1	108.2710	0.000	1	108.2710	0.000	1	108.2710	0.000	1	108.2710	0.000	1	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,5,6]	N[5,6]	O[6]	3:4:4:2:	4:4:3:	4:4:	N[5,6]-3:C[5,5]-4:C[5]-4:O[6]-2:	C[5,6,6]-4:C[5,5,6]-4:C[5]-3:	C[5,5,6]-4:C[6]-4:	C[5,5,6](N[5,6]C[5,6,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)(O[6]C[6])	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,5,6]C[5,5]C[5]O[6])(C[5]C[5]O)	O[6](C[5,5,6]C[5,5]N[5,6]C[5])(C[6]C[5,6,6]HH)	C[5,5,6](N[5,6]C[5,6,6]C[5])(C[5,5]C[5]2H)(C[5]C[5]HH)(O[6]C[6]){1|O<1>,2|C<4>,9|H<1>}	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,5,6]C[5,5]C[5]O[6])(C[5]C[5]O){1|C<3>,5|C<4>,7|H<1>}	O[6](C[5,5,6]C[5,5]N[5,6]C[5])(C[6]C[5,6,6]HH){1|C<3>,4|H<1>,5|C<4>}	109.2290	0.745	2	109.2290	0.555	2	109.2290	0.555	2	109.2290	0.555	2	109.2290	0.555	2	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	3:2:3:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:S-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5,6]C[5,6]S)(O[6]C[6,6a])(C[5]O[5]C)(H)	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)	C[5,6](N[5,6]C[5,6]S)(O[6]C[6,6a])(C[5]O[5]C)(H){1|H<1>,2|C<3>}	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO){3|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H){1|C<4>,1|H<1>,1|O<2>,1|S<4>,3|C<3>}	107.6050	0.000	1	107.6050	0.000	1	107.6050	0.000	1	107.6050	0.000	1	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	3:2:4:1:	4:4:4:	3:4:	N[5,6]-3:O[6]-2:C[5]-4:H-1:	C[6]-4:C[5,6]-4:C[5]-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5,6]C[5]C[6])(O[6]C[6,6a])(C[5]C[5]HH)(H)	N[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]H)(C[5]C[5]HH)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)	C[5,6](N[5,6]C[5]C[6])(O[6]C[6,6a])(C[5]C[5]HH)(H){3|C<3>,5|H<1>}	N[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]H)(C[5]C[5]HH){1|N<2>,3|C<3>,4|H<1>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H){2|C<3>,3|C<4>,3|H<1>}	113.0660	0.000	1	113.0660	0.000	1	113.0660	0.000	1	113.0660	0.000	1	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	3:3:4:2:	4:4:3:	4:4:	N[5,6]-3:C[6a]-3:C[5]-4:O[6]-2:	C[5,6,6]-4:C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-4:	C[5,6](N[5,6]C[5,6,6]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6])	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]C[6a]C[5]O[6])(C[5]C[5]O)	O[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[5,6,6]HH)	C[5,6](N[5,6]C[5,6,6]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6]){1|O<1>,2|C<3>,3|C<4>,6|H<1>}	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]C[6a]C[5]O[6])(C[5]C[5]O){3|C<3>,4|C<4>,5|H<1>}	O[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[5,6,6]HH){3|C<3>,3|C<4>,3|H<1>}	109.8740	0.284	2	109.8740	0.081	2	109.8740	0.081	2	110.0565	0.944	4	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	3:3:4:2:	4:4:3:	4:4:	N[5,6]-3:C[6a]-3:C[5]-4:O[6]-2:	C[5,6]-4:C[6,6]-4:C[5]-3:	C[5,6]-4:C[6]-4:	C[5,6](N[5,6]C[6,6]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6])	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]O)	O[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6,6]HH)	C[5,6](N[5,6]C[6,6]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6]){1|O<1>,2|C<3>,3|C<4>,6|H<1>}	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]O){2|C<3>,4|C<4>,6|H<1>}	O[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6,6]HH){3|C<3>,3|C<4>,3|H<1>}	111.3830	0.000	1	111.3830	0.000	1	111.3830	0.000	1	110.0565	0.944	4	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	3:3:4:2:	4:4:3:	4:4:	N[5,6]-3:C[6a]-3:C[5]-4:O[6]-2:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6]-4:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6])	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O)	O[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6]HH)	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6]){1|O<1>,2|C<3>,2|C<4>,7|H<1>}	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,2|C<4>,5|H<1>}	O[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6]HH){2|C<4>,3|C<3>,4|H<1>}	109.0950	0.000	1	109.0950	0.000	1	109.0950	0.000	1	110.0565	0.944	4	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	3:4:2:1:	4:4:3:	4:4:	N[5,6]-3:C[5]-4:O[6]-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6]-4:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(O[6]C[5,6])(H)	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[5,5,6]HO)(C[5]C[5]O)	O[6](C[5,6]C[5,5,6]C[5]H)(C[5,6]N[5,6]C[5]H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(O[6]C[5,6])(H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[5,5,6]HO)(C[5]C[5]O){3|C<4>,4|H<1>}	O[6](C[5,6]C[5,5,6]C[5]H)(C[5,6]N[5,6]C[5]H){1|C<3>,4|H<1>,5|C<4>}	108.4050	0.150	2	108.4050	0.022	2	108.4050	0.022	2	108.4050	0.022	2	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	3:4:2:3:	3:4:4:	3:4:	N[5,6]-3:C[5]-4:O[6]-2:C-3:	C[5,6a]-3:C[5,6]-4:C[6]-4:	C[6,6a]-3:C[5,6]-4:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CCH)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH)	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CCH){2|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH){1|H<1>,2|C<4>,4|C<3>}	O[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C){1|H<1>,3|C<4>,4|C<3>}	110.2840	0.000	1	110.2840	0.000	1	110.2840	0.000	1	110.2840	0.000	1	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	3:4:2:4:	3:4:3:	4:3:	N[5,6]-3:C[5]-4:O[6]-2:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-3:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(O[6]C[6])(CH3)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[5]O)	O[6](C[5,6]N[5,6]C[5]C)(C[6]C[6,6a]O)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(O[6]C[6])(CH3){2|C<3>,2|H<1>,2|O<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[5]O){1|C<4>,3|C<3>,4|H<1>}	O[6](C[5,6]N[5,6]C[5]C)(C[6]C[6,6a]O){1|C<4>,2|H<1>,3|C<3>}	108.9510	0.000	1	108.9510	0.000	1	108.9510	0.000	1	108.9510	0.000	1	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	4:3:2:1:	3:4:4:	4:2:	C[5,5]-4:N[5,6]-3:O[6]-2:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5,6]-4:S[6]-2:	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[6,6a]C[5])(O[6]S[6])(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]O[6]H)(C[5]C[5]CH)	O[6](C[5,6]C[5,5]N[5,6]H)(S[6]C[6,6a])	C[5,6](C[5,5]C[5,6a]C[5]2)(N[5,6]C[6,6a]C[5])(O[6]S[6])(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]O[6]H)(C[5]C[5]CH){1|S<2>,2|H<1>,5|C<3>}	O[6](C[5,6]C[5,5]N[5,6]H)(S[6]C[6,6a]){2|C<4>,4|C<3>}	110.5760	0.000	1	110.5760	0.000	1	110.5760	0.000	1	110.5760	0.000	1	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	4:3:3:2:	4:3:3:	4:3:	C[5,5]-4:N[5,6]-3:C[6a]-3:O[6]-2:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6]-3:	C[5,6](C[5,5]C[5,6a]2C[5])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6])	N[5,6](C[5,6]C[5,5]C[6a]O[6])(C[5]C[5]O)(C[6]C[6]O)	O[6](C[5,6]C[5,5]N[5,6]C[6a])(C[6]C[6a]C[6])	C[5,6](C[5,5]C[5,6a]2C[5])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6]){10|C<3>,2|H<1>,2|O<1>}	N[5,6](C[5,6]C[5,5]C[6a]O[6])(C[5]C[5]O)(C[6]C[6]O){8|C<3>}	O[6](C[5,6]C[5,5]N[5,6]C[6a])(C[6]C[6a]C[6]){1|C<4>,9|C<3>}	106.5790	0.000	1	106.5790	0.000	1	106.5790	0.000	1	106.5790	0.000	1	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP2_SP3	C[5,6]	N[5,6]	O[6]	6:3:3:2:	4:3:4:	4:4:	C[3x3,3x5,12x6]-6:C[5,6a]-3:N[5,6]-3:O[6]-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6]-4:	C[5,6](C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Co)(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(O[6]C[6])	N[5,6](C[5,6]C[3x3,3x5,12x6]C[5,6a]O[6])(C[5]C[5,6a]O)(C[6]C[6]HH)	O[6](C[5,6]C[3x3,3x5,12x6]C[5,6a]N[5,6])(C[6]C[6]HH)	C[5,6](C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6]Co)(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(O[6]C[6]){1|C<4>,1|O<1>,2|C<3>,5|B<6>,9|H<1>}	N[5,6](C[5,6]C[3x3,3x5,12x6]C[5,6a]O[6])(C[5]C[5,6a]O)(C[6]C[6]HH){1|Co<10>,1|C<4>,1|C<6>,2|C<3>,2|H<1>,3|B<6>}	O[6](C[5,6]C[3x3,3x5,12x6]C[5,6a]N[5,6])(C[6]C[6]HH){1|Co<10>,1|C<4>,1|C<6>,2|H<1>,3|B<6>,3|C<3>}	107.6150	0.000	1	107.6150	0.000	1	107.6150	0.000	1	107.6150	0.000	1	109.3625	3.059	13	109.2776	2.559	16
474	542	622	6:SP3_SP3_SP3	C[5,5,6,6]	N[5,6]	O[6]	4:3:3:2:	4:4:4:	4:4:	C[3x5,6]-4:C[5,6]-3:N[5,6]-3:O[6]-2:	C[5,5,6,6]-4:C[6]-4:S[5]-4:	C[5,5,6,6]-4:C[6]-4:	C[5,5,6,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]O)(N[5,6]C[6]S[5])(O[6]C[6])	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO)	O[6](C[5,5,6,6]C[3x5,6]C[5,6]N[5,6])(C[6]C[6]HH)	C[5,5,6,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]O)(N[5,6]C[6]S[5])(O[6]C[6]){2|O<1>,4|C<4>,9|H<1>}	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO){1|O<1>,4|C<4>,4|H<1>}	O[6](C[5,5,6,6]C[3x5,6]C[5,6]N[5,6])(C[6]C[6]HH){1|O<1>,1|S<4>,2|H<1>,5|C<4>}	113.1300	0.000	1	113.1300	0.000	1	113.1300	0.000	1	113.1300	0.000	1	111.8825	3.113	2	111.5267	1.466	7
474	542	622	6:SP3_SP3_SP3	C[5,5,6,6]	N[5,6]	O[6]	4:4:3:2:	4:4:4:	4:4:	C[3x5,6]-4:C[5,6]-4:N[5,6]-3:O[6]-2:	C[5,5,6,6]-4:C[6]-4:S[5]-4:	C[5,5,6,6]-4:C[6]-4:	C[5,5,6,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HO)(N[5,6]C[6]S[5])(O[6]C[6])	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO)	O[6](C[5,5,6,6]C[3x5,6]C[5,6]N[5,6])(C[6]C[6]HH)	C[5,5,6,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]HO)(N[5,6]C[6]S[5])(O[6]C[6]){2|O<1>,4|C<4>,9|H<1>}	N[5,6](C[5,5,6,6]C[3x5,6]C[5,6]O[6])(C[6]C[6]HH)(S[5]C[5]OO){1|O<2>,4|C<4>,5|H<1>}	O[6](C[5,5,6,6]C[3x5,6]C[5,6]N[5,6])(C[6]C[6]HH){1|O<2>,1|S<4>,3|H<1>,5|C<4>}	110.6350	0.000	1	110.6350	0.000	1	110.6350	0.000	1	110.6350	0.000	1	111.8825	3.113	2	111.5267	1.466	7
474	542	622	6:SP3_SP3_SP3	C[5,6,6]	N[5,6]	O[6,6]	3:2:4:3:	4:3:4:	4:4:	N[5,6]-3:O[6,6]-2:C[5]-4:C[6]-3:	C[5,6,6]-4:C[6,6a]-3:C[5]-4:	C[5,6,6]-4:C[3x6]-4:	C[5,6,6](N[5,6]C[6,6a]C[5])(O[6,6]C[3x6])(C[5]C[5]HH)(C[6]C[6]H)	N[5,6](C[5,6,6]O[6,6]C[5]C[6])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]HH)	O[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[3x6]C[6,6,6a]C[6]2)	C[5,6,6](N[5,6]C[6,6a]C[5])(O[6,6]C[3x6])(C[5]C[5]HH)(C[6]C[6]H){2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6,6]O[6,6]C[5]C[6])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]HH){1|C<4>,3|C<3>,5|H<1>}	O[6,6](C[5,6,6]N[5,6]C[5]C[6])(C[3x6]C[6,6,6a]C[6]2){1|O<2>,2|C<4>,4|C<3>,6|H<1>}	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	111.3120	0.000	1	111.5267	1.466	7
474	542	622	6:SP3_SP3_SP3	C[5,6]	N[5,6]	O[6]	3:3:4:2:	4:3:4:	4:4:	C[5,6a]-3:N[5,6]-3:C-4:O[6]-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6]-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(CC[6a]CH)(O[6]C[6])	N[5,6](C[5,6]C[5,6a]O[6]C)(C[5]C[5,6a]O)(C[6]C[6]HH)	O[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(CC[6a]CH)(O[6]C[6]){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]O[6]C)(C[5]C[5,6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	O[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]HH){1|C<4>,2|H<1>,3|C<3>}	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.4025	1.774	4	111.5267	1.466	7
474	542	622	6:SP3_SP3_SP3	C[5,6]	N[5,6]	O[6]	3:4:2:1:	4:4:3:	4:4:	N[5,6]-3:C[5]-4:O[6]-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6]-4:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(O[6]C[6])(H)	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[6]HH)(C[5]C[5]O)	O[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]CH)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(O[6]C[6])(H){1|O<1>,2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,6|H<1>}	O[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]CH){1|C<3>,2|C<4>,4|H<1>}	110.4040	0.000	1	110.4040	0.000	1	110.4040	0.000	1	110.4040	0.000	1	111.4025	1.774	4	111.5267	1.466	7
474	542	622	6:SP3_SP3_SP3	C[5,6]	N[5,6]	O[6]	3:4:2:4:	3:4:4:	4:4:	N[5,6]-3:C[5]-4:O[6]-2:C-4:	C[5,6a]-3:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6]-4:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6])(CH3)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6]HH)	O[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6])(CH3){1|C<4>,2|C<3>,4|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6]HH){2|C<3>,3|C<4>,3|H<1>}	O[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH){2|C<3>,2|H<1>,3|C<4>}	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	111.4025	1.774	4	111.5267	1.466	7
474	542	622	6:SP3_SP3_SP3	C[5,6]	N[5,6]	O[6]	4:3:2:1:	4:4:4:	4:4:	C[5,5]-4:N[5,6]-3:O[6]-2:H-1:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[6]-4:	C[5,6](C[5,5]C[5,5]O[5]H)(N[5,6]C[5,6]C)(O[6]C[6])(H)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5,6]C[5,5]O[6]H)(CC[6a]HH)	O[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)	C[5,6](C[5,5]C[5,5]O[5]H)(N[5,6]C[5,6]C)(O[6]C[6])(H){1|O<2>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,5]C[6]H)(C[5,6]C[5,5]O[6]H)(CC[6a]HH){1|C<4>,1|S<4>,2|O<2>,3|H<1>}	O[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HH){1|O<2>,1|S<4>,2|H<1>,3|C<4>}	113.2970	0.000	1	113.2970	0.000	1	113.2970	0.000	1	113.2970	0.000	1	111.4025	1.774	4	111.5267	1.466	7
474	542	643	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6a]	3:4:2:3:	4:3:1:	4:2:3:	C[6a]-3:C[5,6]-4:S[5,5]-2:N[5,6]-3:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6]-4:N[6a]-2:C[6a]-3:	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H)	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H)	C[6a](C[5,5,6]C[5,6]N[5,6]S[5,5])(N[6a]C[6a,6a])(C[6a]C[6a]H)	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[6a](C[5,5,6]C[5,6]N[5,6]S[5,5])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	114.4883	0.515	3	114.4883	0.265	3	114.5591	0.232	7	114.5591	0.232	7	112.7835	1.838	25	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6a]	3:4:2:3:	4:3:1:	4:2:3:	C[6a]-3:C[5,6]-4:S[5,5]-2:N[5,6]-3:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6]-4:N[6a]-2:C[6a]-3:	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H)	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H)	C[6a](C[5,5,6]C[5,6]N[5,6]S[5,5])(N[6a]C[6a,6a])(C[6a]C[6a]H)	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	C[6a](C[5,5,6]C[5,6]N[5,6]S[5,5])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	114.6123	0.529	4	114.6123	0.280	4	114.5591	0.232	7	114.5591	0.232	7	112.7835	1.838	25	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6a]	4:3:2:3:	4:3:1:	4:2:3:	C[5,5,6]-4:C[6a]-3:S[5,5]-2:N[5,6]-3:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6]-4:N[6a]-2:C[6a]-3:	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6a]C[6a]N[6a])(S[5,5]C[5,5,6])(N[5,6]C[5,6]H)	N[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H)	C[6a](C[5,5,6]C[5,5,6]N[5,6]S[5,5])(N[6a]C[6a,6a])(C[6a]C[6a]H)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6a]C[6a]N[6a])(S[5,5]C[5,5,6])(N[5,6]C[5,6]H){1|C<4>,1|N<3>,2|H<1>,2|O<1>,5|C<3>}	N[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H){1|N<2>,2|C<4>,3|C<3>}	C[6a](C[5,5,6]C[5,5,6]N[5,6]S[5,5])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	111.3520	0.000	1	111.3520	0.000	1	111.3520	0.000	1	111.3520	0.000	1	112.7835	1.838	25	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH)	C[6a](C[5,5,6]C[5,5,6]N[5,6]2)(C[6a]C[6a]H)2	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|C<4>,2|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	C[6a](C[5,5,6]C[5,5,6]N[5,6]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	111.9456	0.946	7	111.9456	0.895	7	112.3128	0.897	11	112.3128	0.897	11	112.7835	1.838	25	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH)	C[6a](C[5,5,6]C[5,5,6]N[5,6]2)(C[6a]C[6a]H)2	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|O<2>,2|C<4>,2|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH){1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5,6]C[5,5,6]N[5,6]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.9555	0.577	4	112.9555	0.332	4	112.3128	0.897	11	112.3128	0.897	11	112.7835	1.838	25	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6a]	4:3:3:3:	4:4:3:	4:3:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S)	C[6a](C[5,5,6]C[5,5]N[5,6]2)(C[6a]C[6a]H)2	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|S<1>,4|C<3>,7|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S){1|H<1>,1|N<2>,2|C<4>,4|C<3>}	C[6a](C[5,5,6]C[5,5]N[5,6]2)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|C<4>,2|H<1>,4|C<3>}	110.9590	0.000	1	111.6972	0.460	4	111.6972	0.460	4	111.6972	0.460	4	112.7835	1.838	25	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6a]	4:3:3:3:	4:4:3:	4:3:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S)	C[6a](C[5,5,6]C[5,5]N[5,6]2)(C[6a]C[6a]H)2	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|S<1>,4|C<3>,7|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S){1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5,6]C[5,5]N[5,6]2)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|C<4>,2|H<1>,4|C<3>}	111.6140	0.000	1	111.6972	0.460	4	111.6972	0.460	4	111.6972	0.460	4	112.7835	1.838	25	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6a]	4:3:3:3:	4:4:3:	4:3:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S)	C[6a](C[5,5,6]C[5,5]N[5,6]2)(C[6a]C[6a]H)2	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|S<1>,4|C<3>,8|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]S){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5,6]C[5,5]N[5,6]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.1080	0.700	2	111.6972	0.460	4	111.6972	0.460	4	111.6972	0.460	4	112.7835	1.838	25	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6a]	4:3:4:3:	4:3:3:	4:3:3:	C[5,5]-4:N[5,6]-3:C[5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,6a]-3:C[6]-3:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5]C[5,6a]N[5]O)(N[5,6]C[5,6a]C[6])(C[5,6]C[5]N[6]H)(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	C[6a](C[5,5,6]C[5,5]C[5,6]N[5,6])(C[6a]C[6a]H)2	C[5,5,6](C[5,5]C[5,6a]N[5]O)(N[5,6]C[5,6a]C[6])(C[5,6]C[5]N[6]H)(C[6a]C[6a]2){1|C<4>,2|O<1>,3|H<1>,5|C<3>}	N[5,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|O<1>,1|O<2>,2|H<1>,2|N<3>,5|C<3>}	C[6a](C[5,5,6]C[5,5]C[5,6]N[5,6])(C[6a]C[6a]H)2{1|O<2>,2|N<3>,3|H<1>,5|C<3>}	112.0455	0.122	2	112.0455	0.015	2	112.0455	0.015	2	112.0455	0.015	2	112.7835	1.838	25	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5,6]	N[5]	C[6,6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5,6]-4:C[6,6a]-3:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,5,6](C[5,5,6]C[6,6a]N[5]2)(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)2	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H)	C[6,6a](C[5,5,6]C[5,5,6]N[5]2)(C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H)	C[5,5,6](C[5,5,6]C[6,6a]N[5]2)(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)2{1|N<2>,2|O<1>,3|C<3>,3|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[5,5,6]C[5,5,6]N[5]2)(C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H){1|N<2>,2|N<3>,3|H<1>,4|C<3>}	112.2168	1.528	5	112.2168	2.334	5	112.2168	2.334	5	112.2168	2.334	5	112.2168	2.334	5	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C[6a]	3:3:2:4:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:S[5]-2:C[5]-4:	C[5,5]-4:C[5,6a]-3:C[5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(S[5]C[5,6a])(C[5]C[5]CH)	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)	C[6a](C[5,5]N[5,5]C[5]S[5])(C[6a]C[6a]H)2	C[5,5](N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(S[5]C[5,6a])(C[5]C[5]CH){5|C<3>,5|H<1>}	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H){4|H<1>,7|C<3>}	C[6a](C[5,5]N[5,5]C[5]S[5])(C[6a]C[6a]H)2{2|C<4>,3|H<1>,4|C<3>}	112.0930	0.000	1	112.0930	0.000	1	112.0930	0.000	1	112.0930	0.000	1	111.7420	1.993	9	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:N[5,5]-3:Ge[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C)	N[5,5](C[5,5]C[6a]Ge[5]N[5])(C[5]C[6a]N[5])(C[5]C[5]H)	C[6a](C[5,5]N[5,5]Ge[5]N[5])(C[6a]C[6a]H)2	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C){4|C<3>,4|H<1>}	N[5,5](C[5,5]C[6a]Ge[5]N[5])(C[5]C[6a]N[5])(C[5]C[5]H){1|H<1>,1|I<1>,6|C<3>}	C[6a](C[5,5]N[5,5]Ge[5]N[5])(C[6a]C[6a]H)2{1|I<1>,1|N<3>,2|H<1>,5|C<3>}	109.3620	0.000	1	109.3620	0.000	1	109.3620	0.000	1	109.3620	0.000	1	111.7420	1.993	9	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C[6a]	3:3:4:2:	4:4:3:	4:3:2:	C[6a]-3:N[5,5]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:N[6a]-2:	C[5,5](C[6a]C[6a]N[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5])	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O)	C[6a](C[5,5]N[5,5]C[5]O[5])(C[6a]C[6a]H)(N[6a]C[6a])	C[5,5](C[6a]C[6a]N[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5]){1|O<1>,3|C<3>,6|H<1>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O){1|N<2>,3|C<3>,6|H<1>}	C[6a](C[5,5]N[5,5]C[5]O[5])(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,3|H<1>,4|C<4>}	111.6380	1.930	2	111.6380	3.726	2	111.6380	3.726	2	111.6380	3.726	2	111.7420	1.993	9	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C[6a]	3:3:4:2:	4:4:3:	4:3:3:	C[6a]-3:N[5,5]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5])	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[5]HH)(C[5]C[5]O)	C[6a](C[5,5]N[5,5]C[5]O[5])(C[6a]C[6a]H)2	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5]){1|O<1>,2|C<3>,8|H<1>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,6|H<1>}	C[6a](C[5,5]N[5,5]C[5]O[5])(C[6a]C[6a]H)2{2|C<3>,3|C<4>,4|H<1>}	112.4630	0.000	1	112.4630	0.000	1	112.6200	0.023	3	112.6200	0.023	3	111.7420	1.993	9	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C[6a]	3:3:4:2:	4:4:3:	4:3:3:	C[6a]-3:N[5,5]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5])	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O)	C[6a](C[5,5]N[5,5]C[5]O[5])(C[6a]C[6a]H)2	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5]){1|O<1>,3|C<3>,7|H<1>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O){4|C<3>,6|H<1>}	C[6a](C[5,5]N[5,5]C[5]O[5])(C[6a]C[6a]H)2{2|C<3>,3|H<1>,4|C<4>}	112.6985	0.100	2	112.6985	0.010	2	112.6200	0.023	3	112.6200	0.023	3	111.7420	1.993	9	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C[6a]	3:4:3:3:	4:4:3:	4:3:3:	C[5,6a]-3:C[5]-4:N[5,5]-3:C[6a]-3:	C[5,5]-4:S[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,5]C[5]S[5])(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O)	C[6a](C[5,5]C[5,6a]N[5,5]C[5])(C[6a]C[6a]H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,5]C[5]S[5])(C[6a]C[6a]2){3|O<1>,5|H<1>,6|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O){3|H<1>,5|C<3>}	C[6a](C[5,5]C[5,6a]N[5,5]C[5])(C[6a]C[6a]H)2{1|C<4>,1|S<4>,3|H<1>,5|C<3>}	110.1350	0.000	1	110.1350	0.000	1	110.1350	0.000	1	111.5435	3.968	2	111.7420	1.993	9	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C[6a]	3:4:3:3:	4:4:3:	4:3:3:	N[5,5]-3:C[5]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5]C[5,6]C[5])(C[5]C[5,6]HH)(C[6a]C[6a]2)(C[5]N[5]O)	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[6a]C[5]2)(C[5]N[5]O)	C[6a](C[5,5]N[5,5]C[5]2)(C[6a]C[6a]H)2	C[5,5](N[5,5]C[5,6]C[5])(C[5]C[5,6]HH)(C[6a]C[6a]2)(C[5]N[5]O){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[6a]C[5]2)(C[5]N[5]O){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	C[6a](C[5,5]N[5,5]C[5]2)(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	112.9520	0.000	1	112.9520	0.000	1	112.9520	0.000	1	111.5435	3.968	2	111.7420	1.993	9	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:N[5,5]-3:Ge[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C)	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N)	C[6a](C[5,5]N[5,5]Ge[5]N[5])(C[6a]C[6a]H)2	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C){4|C<3>,4|H<1>}	N[5](C[5,5]N[5,5]C[6a]Ge[5])(C[5]C[5]H)(CC[6a]N){1|H<1>,1|I<1>,1|N<3>,3|C<3>}	C[6a](C[5,5]N[5,5]Ge[5]N[5])(C[6a]C[6a]H)2{1|I<1>,1|N<3>,2|H<1>,5|C<3>}	110.8925	0.098	2	110.8925	0.010	2	110.8925	0.010	2	110.8925	0.010	2	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	3:4:3:2:	4:3:3:	4:3:3:	N[5]-3:C[5,5]-4:C[6a]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5]C[6a]C[5])(C[5,5]C[5]2H)(C[6a]C[6a]2)(O[5]C[5])	N[5](C[5,5]C[5,5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]S)	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2	C[5,5](N[5]C[6a]C[5])(C[5,5]C[5]2H)(C[6a]C[6a]2)(O[5]C[5]){1|N<3>,1|S<1>,3|H<1>,6|C<3>}	N[5](C[5,5]C[5,5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]S){4|H<1>,7|C<3>}	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2{1|C<4>,3|H<1>,5|C<3>}	113.4970	0.000	1	113.4970	0.000	1	113.4970	0.000	1	113.4970	0.000	1	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:3:1:	4:3:3:	C[5,5,6]-4:C[6a]-3:N[5]-3:N[5]-2:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5,6]N[5,6]2C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5])	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]S)(H)	C[6a](C[5,5]C[5,5,6]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5,6]N[5,6]2C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]){2|C<4>,2|H<1>,2|S<1>,4|C<3>}	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]S)(H){1|C<4>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5,6]N[5]2)(C[6a]C[6a]H)2{2|N<3>,3|H<1>,4|C<3>}	112.2430	0.000	1	112.2430	0.000	1	112.2430	0.000	1	112.2430	0.000	1	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:3:3:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:N[5]-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]C[5]N[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5])	N[5](C[5,5]C[5,5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]C)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]C[5]N[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]){2|H<1>,9|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]C){1|N<2>,1|N<3>,2|H<1>,6|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|H<1>,5|C<3>}	111.0740	0.000	1	111.0740	0.000	1	111.0740	0.000	1	111.0033	2.197	3	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:3:3:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:O[5]-2:	C[5,5]-4:C[5,6]-3:C[6a]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5,6]N[5]H)(N[5]C[5,6]C[6a])(C[6a]C[6a]2)(O[5]C[5])	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6]C[5,6]C[6])(C[6a]C[6a]2)	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5,6]N[5]H)(N[5]C[5,6]C[6a])(C[6a]C[6a]2)(O[5]C[5]){2|C<4>,3|H<1>,6|C<3>}	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6]C[5,6]C[6])(C[6a]C[6a]2){1|N<3>,2|C<4>,5|C<3>,5|H<1>}	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|H<1>,4|C<3>}	110.9680	2.094	2	110.9680	4.387	2	110.9680	4.387	2	111.0033	2.197	3	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:3:4:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:N[5]-2:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]C[5]N[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5])	N[5](C[5,5]C[5,5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]CH)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]C[5]N[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]){4|H<1>,9|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]CH){1|N<2>,1|N<3>,3|H<1>,6|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|C<4>,2|H<1>,3|C<3>}	112.0830	0.000	1	112.0830	0.000	1	112.5525	0.441	2	111.9897	1.171	3	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:3:4:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:N[5]-2:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]C[5]N[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5])	N[5](C[5,5]C[5,5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]C[5]N[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]){1|C<2>,5|H<1>,7|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH){1|C<2>,1|N<2>,1|N<3>,3|H<1>,5|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|C<4>,2|H<1>,3|C<3>}	113.0220	0.000	1	113.0220	0.000	1	112.5525	0.441	2	111.9897	1.171	3	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:3:4:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:S-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[6a]C[6a]2)(O[5]C[5])	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[6a]C[6a]2)(O[5]C[5]){2|C<4>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2{1|N<3>,1|S<4>,2|C<4>,2|H<1>,3|C<3>}	110.8640	0.000	1	110.8640	0.000	1	110.8640	0.000	1	111.9897	1.171	3	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:4:3:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:O[5]-2:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[5]HH)(COO)	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5]){1|N<3>,1|O<1>,2|C<3>,7|H<1>}	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5]C[5]HH)(COO){1|C<4>,3|C<3>,3|H<1>}	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2{3|C<3>,3|C<4>,3|H<1>}	113.0550	0.000	1	113.0550	0.000	1	113.0550	0.000	1	113.0550	0.000	1	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5,6]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5,6]N[5,6]2C[6a])(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]O)(H)	C[6a](C[5,5]C[5,5,6]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5,6]N[5,6]2C[6a])(C[6a]C[6a]2)(N[5]C[5]H)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5,6]N[5]2)(C[6a]C[6a]H)2{2|N<3>,4|C<3>,4|H<1>}	112.8095	0.303	2	112.8095	0.092	2	112.6928	1.087	4	112.6043	0.802	35	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5,6]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5,6]N[5,6]2C[6a])(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]S)(H)	C[6a](C[5,5]C[5,5,6]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5,6]N[5,6]2C[6a])(C[6a]C[6a]2)(N[5]C[5]H)2{2|C<4>,2|H<1>,2|S<1>,4|C<3>}	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]S)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5,6]N[5]2)(C[6a]C[6a]H)2{2|N<3>,4|C<3>,4|H<1>}	112.5760	1.765	2	112.5760	3.115	2	112.6928	1.087	4	112.6043	0.802	35	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5]-4:C[5]-3:C[6a]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)(N[5]C[5]H)	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]O)(H)	C[6a](C[5,5]C[5,5]C[5]N[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)(N[5]C[5]H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]O)(H){1|O<1>,3|H<1>,4|C<3>}	C[6a](C[5,5]C[5,5]C[5]N[5])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,4|C<3>,4|H<1>}	113.8660	0.000	1	113.8660	0.000	1	113.8660	0.000	1	112.6043	0.802	35	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2{1|O<1>,1|O<2>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|N<3>,4|C<3>,4|H<1>}	113.0122	1.198	4	112.5505	0.769	30	112.5505	0.769	30	112.6043	0.802	35	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|N<3>,4|C<3>,4|H<1>}	112.5092	0.793	22	112.5505	0.769	30	112.5505	0.769	30	112.6043	0.802	35	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|N<3>,4|C<3>,4|H<1>}	112.3155	1.107	4	112.5505	0.769	30	112.5505	0.769	30	112.6043	0.802	35	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.6018	0.682	18	112.6018	0.466	18	112.4621	0.567	52	112.4621	0.567	52	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.1257	0.901	14	112.0914	0.771	15	112.4621	0.567	52	112.4621	0.567	52	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	111.6110	0.000	1	112.0914	0.771	15	112.4621	0.567	52	112.4621	0.567	52	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.6347	0.233	4	112.4562	0.205	13	112.4621	0.567	52	112.4621	0.567	52	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.3768	0.513	9	112.4562	0.205	13	112.4621	0.567	52	112.4621	0.567	52	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CN[5]HH)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	113.2015	0.982	4	113.2015	0.964	4	112.4621	0.567	52	112.4621	0.567	52	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]S)(CC[6a]HH)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|C<4>,2|H<1>,2|S<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]S)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.5445	0.506	2	112.5445	0.256	2	112.4621	0.567	52	112.4621	0.567	52	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:4:3:	4:3:3:	C[3x5]-4:C[6a]-3:C[5]-3:N[5]-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5,5]C[3x5]C[6a]C[5])(C[5]C[5]HH)(CCO)	C[6a](C[5,5]C[3x5]C[5]N[5])(C[6a]C[6a]H)2	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,4|C<3>,7|H<1>}	N[5](C[5,5]C[3x5]C[6a]C[5])(C[5]C[5]HH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6a](C[5,5]C[3x5]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>,3|C<4>}	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:3:4:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-3:S-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO)	C[6a](C[5,5]C[5,5]C[5]N[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S){5|C<3>,5|H<1>}	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]C)(SC[6a]OO){2|C<3>,2|C<4>,4|H<1>}	C[6a](C[5,5]C[5,5]C[5]N[5])(C[6a]C[6a]H)2{1|S<4>,2|C<4>,3|C<3>,5|H<1>}	107.7150	0.000	1	107.7150	0.000	1	107.7150	0.000	1	107.7150	0.000	1	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,5]	N[5]	C[6a]	4:4:3:3:	4:3:1:	4:3:3:	C[5,5]-4:P[5,5]-4:C[6a]-3:N[5]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5]-4:C[6a,6a]-3:C[6a]-3:	C[5,5](C[5,5]P[5,5]C[6a]N[5])(P[5,5]C[5,6a]O[5]O)(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]H)	N[5](C[5,5]C[5,5]P[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(H)	C[6a](C[5,5]C[5,5]P[5,5]N[5])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5,5](C[5,5]P[5,5]C[6a]N[5])(P[5,5]C[5,6a]O[5]O)(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]H){1|O<1>,2|H<1>,9|C<3>}	N[5](C[5,5]C[5,5]P[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,1|P<4>,5|C<3>}	C[6a](C[5,5]C[5,5]P[5,5]N[5])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<3>,1|O<1>,1|O<2>,1|P<4>,3|H<1>,6|C<3>}	115.5800	0.000	1	115.5800	0.000	1	115.5800	0.000	1	115.5800	0.000	1	112.4137	1.096	101	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	C[6a]	3:4:3:2:	4:4:3:	4:3:3:	N[5,6,6]-3:C[3x6]-4:C[6a]-3:O[5]-2:	C[5,6,6]-4:C[3x6]-4:C[5,6a]-3:	C[5,6,6]-4:C[6a]-3:C[6a]-3:	C[5,6,6](N[5,6,6]C[5,6a]C[3x6])(C[3x6]C[6,6]2H)(C[6a]C[6a]2)(O[5]C[5,6a])	N[5,6,6](C[5,6,6]C[3x6]C[6a]O[5])(C[3x6]C[6,6]N[6,6]H)(C[5,6a]C[5,6a]C[6a])	C[6a](C[5,6,6]N[5,6,6]C[3x6]O[5])(C[6a]C[6a]H)2	C[5,6,6](N[5,6,6]C[5,6a]C[3x6])(C[3x6]C[6,6]2H)(C[6a]C[6a]2)(O[5]C[5,6a]){1|N<3>,1|O<1>,2|C<4>,4|C<3>,4|H<1>}	N[5,6,6](C[5,6,6]C[3x6]C[6a]O[5])(C[3x6]C[6,6]N[6,6]H)(C[5,6a]C[5,6a]C[6a]){1|C<4>,4|H<1>,6|C<3>}	C[6a](C[5,6,6]N[5,6,6]C[3x6]O[5])(C[6a]C[6a]H)2{2|C<4>,3|H<1>,4|C<3>}	113.0440	0.000	1	113.0440	0.000	1	113.0440	0.000	1	113.0440	0.000	1	113.0440	0.000	1	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6a]	3:4:3:3:	4:4:3:	4:3:3:	C[6,6a]-3:C[6,6]-4:N[5,6]-3:C[5]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(N[5,6]C[5]C[6])(C[5]C[6a]C[5])	N[5,6](C[5,6,6]C[6,6a]C[6,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5]O)	C[6,6a](C[5,6,6]C[6,6]N[5,6]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(N[5,6]C[5]C[6])(C[5]C[6a]C[5]){1|I<1>,1|O<1>,4|H<1>,7|C<3>}	N[5,6](C[5,6,6]C[6,6a]C[6,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5]O){1|H<1>,1|I<1>,6|C<3>}	C[6,6a](C[5,6,6]C[6,6]N[5,6]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,4|H<1>,6|C<3>}	112.5525	0.667	2	112.5525	0.445	2	112.5525	0.445	2	112.5525	0.445	2	112.1087	0.813	3	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6a]	3:4:4:3:	4:4:3:	4:3:3:	C[6,6a]-3:C[6,6]-4:C[5]-4:N[5,6]-3:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])	N[5,6](C[5,6,6]C[6,6a]C[6,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5]O)	C[6,6a](C[5,6,6]C[6,6]N[5,6]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(C[5]C[6a]C[5]H)(N[5,6]C[5]C[6]){1|C<4>,1|O<1>,6|C<3>,7|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[6,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5]O){1|C<4>,4|H<1>,5|C<3>}	C[6,6a](C[5,6,6]C[6,6]N[5,6]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){3|C<4>,5|C<3>,5|H<1>}	111.2210	0.000	1	111.2210	0.000	1	111.2210	0.000	1	111.2210	0.000	1	112.1087	0.813	3	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6a]	4:3:4:3:	4:3:3:	4:3:3:	C[5,6]-4:N[5,6]-3:C[6,6]-4:C[6a]-3:	C[5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,6,6]-4:C[6a]-3:C[6a]-3:	C[5,6,6](C[5,6]C[5,6a]C[6]O)(N[5,6]C[5,6a]C[6])(C[6,6]C[6]N[6]H)(C[6a]C[6a]2)	N[5,6](C[5,6,6]C[5,6]C[6,6]C[6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	C[6a](C[5,6,6]C[5,6]C[6,6]N[5,6])(C[6a]C[5,6a]H)(C[6a]C[6a]O)	C[5,6,6](C[5,6]C[5,6a]C[6]O)(N[5,6]C[5,6a]C[6])(C[6,6]C[6]N[6]H)(C[6a]C[6a]2){1|O<1>,1|O<2>,2|C<4>,5|C<3>,5|H<1>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C[6a])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|N<3>,2|C<4>,2|O<2>,3|H<1>,4|C<3>}	C[6a](C[5,6,6]C[5,6]C[6,6]N[5,6])(C[6a]C[5,6a]H)(C[6a]C[6a]O){1|H<1>,1|N<3>,2|O<2>,3|C<4>,4|C<3>}	108.5700	0.000	1	108.5700	0.000	1	108.5700	0.000	1	108.5700	0.000	1	108.5700	0.000	1	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6,6]	N[5]	C[6,6a]	3:4:3:3:	4:3:4:	4:3:3:	C[6,6a]-3:C[6,6]-4:C[5,6]-3:N[5]-3:	C[5,6,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(C[5,6]C[5]C[6])(N[5]C[5]C)	N[5](C[5,6,6]C[6,6a]C[5,6]C[6,6])(C[5]C[5]O)(CCHH)	C[6,6a](C[5,6,6]C[5,6]C[6,6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(C[5,6]C[5]C[6])(N[5]C[5]C){1|O<1>,5|C<3>,5|H<1>}	N[5](C[5,6,6]C[6,6a]C[5,6]C[6,6])(C[5]C[5]O)(CCHH){1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[5,6,6]C[5,6]C[6,6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,4|H<1>,5|C<3>}	110.2620	0.000	1	110.2620	0.000	1	110.2620	0.000	1	110.2620	0.000	1	111.2017	12.165	3	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6,6]	N[5]	C[6,6a]	3:4:4:3:	4:3:4:	4:3:3:	C[6,6a]-3:C[6,6]-4:C[5,6]-4:N[5]-3:	C[5,6,6]-4:C[5]-3:C-4:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(C[5,6]C[5]C[6]H)(N[5]C[5]C)	N[5](C[5,6,6]C[6,6a]C[5,6]C[6,6])(C[5]C[5]O)(CCHH)	C[6,6a](C[5,6,6]C[5,6]C[6,6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]C[6]H)(C[5,6]C[5]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,4|C<3>,7|H<1>}	N[5](C[5,6,6]C[6,6a]C[5,6]C[6,6])(C[5]C[5]O)(CCHH){2|C<4>,3|C<3>,4|H<1>}	C[6,6a](C[5,6,6]C[5,6]C[6,6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){3|C<3>,4|C<4>,6|H<1>}	108.2800	0.000	1	108.2800	0.000	1	108.2800	0.000	1	108.2800	0.000	1	111.2017	12.165	3	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6,6]	N[5]	C[6,6a]	4:3:4:3:	4:4:4:	4:3:3:	C[5,6,6]-4:C[6,6a]-3:C[6]-4:N[5]-3:	C[5,6,6]-4:C[5]-4:S-4:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(N[5]C[5]S)	N[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]C[5,6]HH)(SC[6a]OO)	C[6,6a](C[5,6,6]C[5,6,6]C[6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(N[5]C[5]S){2|C<3>,3|C<4>,7|H<1>}	N[5](C[5,6,6]C[5,6,6]C[6,6a]C[6])(C[5]C[5,6]HH)(SC[6a]OO){2|C<3>,2|H<1>,5|C<4>}	C[6,6a](C[5,6,6]C[5,6,6]C[6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,1|S<4>,5|C<4>,6|H<1>}	115.0630	0.000	1	115.0630	0.000	1	115.0630	0.000	1	115.0630	0.000	1	111.2017	12.165	3	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,5]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]H)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2C)(C[5]N[5]O)	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]H)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|C<3>,4|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2C)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,2|C<3>,2|H<1>,3|C<4>}	115.7470	0.000	1	115.7470	0.000	1	115.7470	0.000	1	115.7470	0.000	1	115.7470	0.000	1	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:2:	4:3:2:	4:3:3:	N[5,6]-3:C[6]-3:C[6a]-3:O[5]-2:	C[5,6]-4:C[5]-3:N[6]-2:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]N[6])(C[6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5])(N[6]C[5,6])	C[6a](C[5,6]N[5,6]C[6]O[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]N[6])(C[6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5]){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5])(N[6]C[5,6]){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[6a](C[5,6]N[5,6]C[6]O[5])(C[6a]C[6a]H)2{1|N<2>,3|H<1>,4|C<3>}	110.0760	0.000	1	110.0760	0.000	1	110.0760	0.000	1	110.0760	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:O[6]-2:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6,6a])	N[5,6](C[5,6]C[6a]C[5]O[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O)	C[6a](C[5,6]N[5,6]C[5]O[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6,6a]){1|O<1>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[6a]C[5]O[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]O){1|H<1>,7|C<3>}	C[6a](C[5,6]N[5,6]C[5]O[6])(C[6a]C[6a]H)2{2|H<1>,6|C<3>}	111.7980	0.000	1	111.7980	0.000	1	111.7980	0.000	1	111.7980	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:2:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[6a]-3:O[5]-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[5]C[5])	N[5,6](C[5,6]C[6,6a]C[6a]O[5])(C[5]C[5]CC)(C[6]C[6]C)	C[6a](C[5,6]C[6,6a]N[5,6]O[5])(C[6a]C[6a]H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[5]C[5]){3|C<4>,5|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[6a]O[5])(C[5]C[5]CC)(C[6]C[6]C){3|H<1>,4|C<3>}	C[6a](C[5,6]C[6,6a]N[5,6]O[5])(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	111.1470	0.000	1	111.1470	0.000	1	111.1470	0.000	1	111.1470	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:3:3:	4:3:2:	C[6a]-3:N[5,6]-3:C[5]-3:C[6]-3:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6a]-3:N[6a]-2:	C[5,6](C[6a]C[6a]N[6a])(N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)(N[6a]C[6a])	C[5,6](C[6a]C[6a]N[6a])(N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H){4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H){1|N<2>,1|O<1>,3|H<1>,4|C<3>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)(N[6a]C[6a]){1|O<1>,3|H<1>,5|C<3>}	111.5550	0.000	1	111.5550	0.000	1	111.5550	0.000	1	111.5550	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]N[6]C)	C[6a](C[5,6]C[6,6a]N[5,6]C[5])(C[6a]C[6a]H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|N<2>,3|H<1>,7|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]N[6]C){1|H<1>,1|O<1>,6|C<3>}	C[6a](C[5,6]C[6,6a]N[5,6]C[5])(C[6a]C[6a]H)2{1|O<1>,2|H<1>,6|C<3>}	109.2710	0.000	1	109.2710	0.000	1	109.2710	0.000	1	109.9093	0.628	4	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]N[6]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]N[6]O){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|H<1>,5|C<3>}	109.1970	0.000	1	109.1970	0.000	1	109.1970	0.000	1	109.9093	0.628	4	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6a]C[6a]2)(C[6]N[6]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6a]C[6a]2)(C[6]N[6]O){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|H<1>,5|C<3>}	110.4140	0.000	1	110.4140	0.000	1	110.4140	0.000	1	109.9093	0.628	4	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5,6a]C[6,6a])(C[5]C[5,6a]C)(C[6a]C[6a]2)(N[6]C[6]H)	N[5,6](C[5,6]C[6a]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	C[6a](C[5,6]N[5,6]C[5]N[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5,6a]C[6,6a])(C[5]C[5,6a]C)(C[6a]C[6a]2)(N[6]C[6]H){1|O<1>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[6a]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){3|H<1>,8|C<3>}	C[6a](C[5,6]N[5,6]C[5]N[6])(C[6a]C[6a]H)2{3|H<1>,6|C<3>}	110.7550	0.000	1	110.7550	0.000	1	110.7550	0.000	1	109.9093	0.628	4	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:3:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CC)	C[6a](C[5,6]C[6,6a]N[5,6]C[5])(C[6a]C[6a]H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2){3|C<4>,3|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CC){1|O<1>,3|H<1>,6|C<3>}	C[6a](C[5,6]C[6,6a]N[5,6]C[5])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,5|C<3>}	111.2230	0.000	1	111.2230	0.000	1	111.2230	0.000	1	112.4265	2.897	2	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:3:4:	4:3:3:	N[5,6]-3:C[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[5]C[5]H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6,6a]O)(C[5]C[5]CH)	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6,6a]O)(C[5]C[5]CH){1|H<1>,2|O<1>,4|C<3>}	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,3|H<1>,4|C<3>}	113.6300	0.000	1	113.6300	0.000	1	113.6300	0.000	1	112.4265	2.897	2	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:4:1:	4:3:3:	N[3,5]-3:N[5,6]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[3,5]C[3,5]C[3])(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[6]N[6]C)	N[5,6](C[5,6]N[3,5]C[6a]C[6])(C[5,6]C[3,5]C[6]C)(H)	C[6a](C[5,6]N[3,5]N[5,6]C[6])(C[6a]C[6a]H)2	C[5,6](N[3,5]C[3,5]C[3])(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[6]N[6]C){1|C<4>,3|H<1>,5|C<3>}	N[5,6](C[5,6]N[3,5]C[6a]C[6])(C[5,6]C[3,5]C[6]C)(H){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	C[6a](C[5,6]N[3,5]N[5,6]C[6])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|C<4>,3|H<1>}	110.4980	0.000	1	110.4980	0.000	1	110.4980	0.000	1	110.4980	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:4:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]C[6]HN)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]C[6]HN){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|H<1>,5|C<3>}	110.3660	0.000	1	110.3660	0.000	1	110.3660	0.000	1	110.3660	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	N[5,6]-3:C[5]-3:C[6a]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:C[6]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)(C[6]C[6]HH)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CH)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CH){1|O<1>,3|H<1>,6|C<3>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,4|C<3>,4|H<1>}	111.9075	0.009	2	111.9075	0.000	2	111.9075	0.000	2	111.9075	0.000	2	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:3:4:	4:4:3:	4:3:3:	C[5a,6]-3:N[5,6]-3:C[6a]-3:C[5]-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)	N[5,6](C[5,6]C[5a,6]C[6a]C[5])(C[5]C[5]HH)(C[6]C[6]O)	C[6a](C[5,6]C[5a,6]N[5,6]C[5])(C[6a]C[6a]H)2	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,1|O<1>,1|S<2>,3|C<3>,7|H<1>}	N[5,6](C[5,6]C[5a,6]C[6a]C[5])(C[5]C[5]HH)(C[6]C[6]O){4|C<3>,6|H<1>}	C[6a](C[5,6]C[5a,6]N[5,6]C[5])(C[6a]C[6a]H)2{2|C<4>,4|C<3>,4|H<1>}	111.4870	0.000	1	111.4870	0.000	1	111.4870	0.000	1	111.4870	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:4:2:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:O[6]-2:	C[5,6,6]-4:C[5,6]-4:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5,6,6]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6])	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]C[6a]C[5]O[6])(C[5]C[5]O)	C[6a](C[5,6]N[5,6]C[5]O[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5,6,6]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6]){1|O<1>,2|C<3>,3|C<4>,6|H<1>}	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]C[6a]C[5]O[6])(C[5]C[5]O){3|C<3>,4|C<4>,5|H<1>}	C[6a](C[5,6]N[5,6]C[5]O[6])(C[6a]C[6a]H)2{2|C<3>,3|C<4>,4|H<1>}	113.4905	0.030	2	113.4905	0.001	2	113.4905	0.001	2	112.7740	0.453	5	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:4:2:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:O[6]-2:	C[5,6]-4:C[6,6]-4:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[6,6]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6])	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]O)	C[6a](C[5,6]N[5,6]C[5]O[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[6,6]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6]){1|O<1>,2|C<3>,3|C<4>,6|H<1>}	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]O){2|C<3>,4|C<4>,6|H<1>}	C[6a](C[5,6]N[5,6]C[5]O[6])(C[6a]C[6a]H)2{2|C<3>,3|C<4>,4|H<1>}	112.0410	0.000	1	112.0410	0.000	1	112.0410	0.000	1	112.7740	0.453	5	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:4:2:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:O[6]-2:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6])	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O)	C[6a](C[5,6]N[5,6]C[5]O[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(O[6]C[6]){1|O<1>,2|C<3>,2|C<4>,7|H<1>}	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,2|C<4>,5|H<1>}	C[6a](C[5,6]N[5,6]C[5]O[6])(C[6a]C[6a]H)2{2|C<3>,3|C<4>,4|H<1>}	112.4370	0.000	1	112.4370	0.000	1	112.4370	0.000	1	112.7740	0.453	5	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:4:2:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[6]-4:O[5]-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(O[5]C[5])	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5,6]N[5,6]C[6]O[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(O[5]C[5]){1|C<4>,1|O<1>,3|C<3>,7|H<1>}	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O){3|C<4>,4|C<3>,4|H<1>}	C[6a](C[5,6]N[5,6]C[6]O[5])(C[6a]C[6a]H)2{2|C<3>,3|H<1>,4|C<4>}	112.4110	0.000	1	112.4110	0.000	1	112.4110	0.000	1	112.7740	0.453	5	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:4:3:	4:3:3:	4:3:3:	C[5,6]-3:N[5,6]-3:C[5]-4:C[6a]-3:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(C[6a]C[6a]2)	N[5,6](C[5,6]C[5,6]C[6a]C[5])(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)	C[6a](C[5,6]C[5,6]N[5,6]C[5])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[5,6a]C[6])(N[5,6]C[5,6]C[5])(C[5]C[5,6a]HO)(C[6a]C[6a]2){1|O<1>,3|H<1>,7|C<3>}	N[5,6](C[5,6]C[5,6]C[6a]C[5])(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O){1|O<2>,2|H<1>,7|C<3>}	C[6a](C[5,6]C[5,6]N[5,6]C[5])(C[6a]C[6a]H)2{1|O<2>,3|H<1>,6|C<3>}	110.6970	0.267	3	110.6970	0.071	3	110.6970	0.071	3	110.6970	0.071	3	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:4:3:	4:3:4:	4:3:3:	N[5,6]-3:C[6a]-3:C[6]-4:N[5]-3:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6a]C[6])(C[5]C[5]HH)	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H){5|C<3>,7|H<1>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[6]C[6a]C[6])(C[5]C[5]HH){1|C<4>,5|C<3>,5|H<1>}	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2{2|C<3>,3|C<4>,5|H<1>}	112.3220	0.000	1	112.3220	0.000	1	112.3220	0.000	1	112.3220	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:4:3:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:N[6]-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(N[6]C[6]H)	N[5,6](C[5,6]C[6a]C[5]N[6])(C[6]C[6]HH)(C[5]C[5]O)	C[6a](C[5,6]N[5,6]C[5]N[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(N[6]C[6]H){1|C<4>,1|O<1>,2|C<3>,8|H<1>}	N[5,6](C[5,6]C[6a]C[5]N[6])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,2|C<3>,7|H<1>}	C[6a](C[5,6]N[5,6]C[5]N[6])(C[6a]C[6a]H)2{2|C<3>,3|C<4>,5|H<1>}	110.7740	0.000	1	110.7740	0.000	1	110.7740	0.000	1	111.7210	1.794	2	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:4:3:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]N[5]N)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(C[5]N[5]O)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]N[5]N){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(C[5]N[5]O){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,1|N<3>,2|C<3>,2|C<4>,4|H<1>}	112.6680	0.000	1	112.6680	0.000	1	112.6680	0.000	1	111.7210	1.794	2	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:3:4:4:	4:4:3:	4:3:2:	C[6a]-3:N[5,6]-3:C[5]-4:C[6]-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6a]-3:N[6a]-2:	C[5,6](C[6a]C[6a]N[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)(N[6a]C[6a])	C[5,6](C[6a]C[6a]N[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5]H)(C[6]C[6]O){1|C<4>,2|N<2>,5|C<3>,5|H<1>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|C<4>,5|H<1>}	112.2530	0.000	1	112.2530	0.000	1	112.2530	0.000	1	112.2530	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:4:3:4:	4:3:3:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[6]C[6]HH)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(C[5]O[5]O)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a,6a]H)(C[6a]C[6a]H)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[6]C[6]HH){1|O<1>,4|H<1>,6|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(C[5]O[5]O){1|C<4>,4|H<1>,5|C<3>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	110.8130	0.000	1	110.8130	0.000	1	110.8130	0.000	1	110.8130	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6a]	3:4:3:4:	4:3:4:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:C[6]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HN)(C[6a]C[6a]2)(C[6]N[6]HH)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HN)(C[6a]C[6a]2)(C[6]N[6]HH){1|C<4>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH){2|N<3>,4|C<3>,6|H<1>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2{1|C<4>,2|N<3>,3|C<3>,5|H<1>}	112.8440	0.000	1	112.8440	0.000	1	112.8440	0.000	1	112.8440	0.000	1	111.4782	1.389	29	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5]-3:O[5,6]-2:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5]C[6a]C[5])(O[5,6]C[5,6])(H)	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CH)(C[6a]C[6a]2)	C[6,6a](C[5,6]O[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5]C[6a]C[5])(O[5,6]C[5,6])(H){1|O<2>,2|H<1>,6|C<3>}	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CH)(C[6a]C[6a]2){1|O<2>,2|H<1>,5|C<3>}	C[6,6a](C[5,6]O[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	112.8000	0.000	1	112.8000	0.000	1	112.9630	0.053	2	112.9630	0.053	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5]-3:O[5,6]-2:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5]C[6a]C[5])(O[5,6]C[5,6])(H)	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]FF)(C[6a]C[6a]2)	C[6,6a](C[5,6]O[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5]C[6a]C[5])(O[5,6]C[5,6])(H){1|H<1>,1|O<2>,2|F<1>,5|C<3>}	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]FF)(C[6a]C[6a]2){1|O<2>,2|H<1>,5|C<3>}	C[6,6a](C[5,6]O[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	113.1260	0.000	1	113.1260	0.000	1	112.9630	0.053	2	112.9630	0.053	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:1:	4:3:1:	4:3:3:	N[5,5,6]-3:C[6,6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](N[5,5,6]C[5,5]C[5,6])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)(H)	N[5](C[5,6]N[5,5,6]C[6,6a]H)(C[5]C[5,5]C[5])(H)	C[6,6a](C[5,6]N[5,5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](N[5,5,6]C[5,5]C[5,6])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)(H){3|C<3>,3|C<4>,3|H<1>}	N[5](C[5,6]N[5,5,6]C[6,6a]H)(C[5]C[5,5]C[5])(H){1|H<1>,2|C<4>,4|C<3>}	C[6,6a](C[5,6]N[5,5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,5|H<1>}	114.8580	0.000	1	114.8580	0.000	1	114.8580	0.000	1	114.8580	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(H)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(H){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,5|C<3>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,3|C<3>,4|H<1>}	111.1040	0.000	1	111.1040	0.000	1	111.1040	0.000	1	112.4525	3.637	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:N[5]-3:C-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(N[5]N[5]C)(H)	N[5](C[5,6]C[6,6a]N[5,6]H)(N[5]N[5]C)(COO)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(N[5]N[5]C)(H){2|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]H)(N[5]N[5]C)(COO){4|C<3>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|N<3>,3|C<3>,3|H<1>}	113.8010	0.000	1	113.8010	0.000	1	113.8010	0.000	1	112.4525	3.637	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:2:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(C[5]C[5,6a]O)(NC)	C[6,6a](C[5,6]C[5,6a]C[6,6]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(N[5]C[5]N){1|O<1>,1|O<2>,2|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(C[5]C[5,6a]O)(NC){1|C<2>,5|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<2>,1|N<2>,2|H<1>,5|C<3>}	112.7730	0.000	1	112.7730	0.000	1	112.7730	0.000	1	111.1211	1.730	54	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:2:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NC)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NC){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,6|C<3>}	110.9222	1.460	19	111.0899	1.710	53	111.0899	1.710	53	111.1211	1.730	54	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:2:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NC)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NC){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|H<1>,1|N<2>,7|C<3>}	111.3380	0.000	1	111.0899	1.710	53	111.0899	1.710	53	111.1211	1.730	54	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:2:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NC)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NC){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|N<2>,2|H<1>,6|C<3>}	111.1789	1.246	33	111.0899	1.710	53	111.0899	1.710	53	111.1211	1.730	54	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]C[5])	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]C[5]){1|O<1>,1|O<2>,3|H<1>,8|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|C<4>,1|H<1>,8|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|H<1>,7|C<3>}	111.8825	0.398	2	111.5222	1.168	8	111.5222	1.168	8	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]C[5])	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]C[5]){1|O<1>,1|O<2>,3|H<1>,8|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|H<1>,7|C<3>}	110.6485	0.268	2	111.5222	1.168	8	111.5222	1.168	8	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]C[5])	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]C[5]){1|O<1>,1|O<2>,3|H<1>,8|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,8|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|H<1>,7|C<3>}	111.7790	1.402	4	111.5222	1.168	8	111.5222	1.168	8	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCC)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCC){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,6|C<3>}	109.7925	0.957	2	109.7925	0.915	2	110.3793	1.078	14	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCH)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCH){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	110.6475	0.576	2	110.4363	1.129	6	110.3793	1.078	14	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCH)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCH){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,6|C<3>}	110.3307	1.314	4	110.4363	1.129	6	110.3793	1.078	14	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NHH)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6,6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NHH){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6,6a]H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	109.8295	0.551	2	109.8295	0.303	2	110.3793	1.078	14	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NHH)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NHH){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,6|C<3>}	110.8620	1.279	4	110.8620	1.636	4	110.3793	1.078	14	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5a]-3:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5a]C[5])	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5a]C[5]){1|N<2>,1|O<1>,1|O<2>,1|S<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O){1|N<2>,7|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|H<1>,7|C<3>}	111.1590	0.211	2	111.3610	0.196	8	111.3610	0.196	8	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5a]-3:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5a]C[5])	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5a]C[5]){1|N<2>,1|O<1>,1|O<2>,1|S<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O){8|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|H<1>,7|C<3>}	111.4283	0.494	6	111.3610	0.196	8	111.3610	0.196	8	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]C[5])	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]C[5]){1|O<1>,1|O<2>,3|H<1>,8|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O){1|H<1>,1|N<2>,8|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|H<1>,7|C<3>}	111.9750	0.812	2	111.9750	0.659	2	111.8769	1.818	12	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]C[5])	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[6a]C[6a]N[6a])(C[5]C[5,6a]O)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]C[5]){1|N<2>,1|O<1>,1|O<2>,3|H<1>,7|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[6a]C[6a]N[6a])(C[5]C[5,6a]O){1|H<1>,8|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|H<1>,7|C<3>}	111.8573	1.465	10	111.8573	2.146	10	111.8769	1.818	12	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6a]C[6a]2)	N[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	C[6,6a](C[5,6]N[5,6]C[6a]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,1|O<1>,6|H<1>,7|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,7|C<3>}	C[6,6a](C[5,6]N[5,6]C[6a]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,4|H<1>,5|C<3>}	110.1750	0.000	1	110.1750	0.000	1	110.1750	0.000	1	111.1878	1.442	43	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]C)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CCHH)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]C){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CCHH){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,6|C<3>}	110.8216	0.995	26	110.7037	0.953	46	110.7213	1.077	50	110.7213	1.077	50	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]C)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CCHH)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]C){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CCHH){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|H<1>,2|C<4>,6|C<3>}	110.5504	0.955	20	110.7037	0.953	46	110.7213	1.077	50	110.7213	1.077	50	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]C)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CC[6]HH)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]C){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CC[6]HH){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,2|H<1>,6|C<3>}	110.3750	2.901	2	110.3750	8.413	2	110.7213	1.077	50	110.7213	1.077	50	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]C)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CC[6a]HH)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]C){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CC[6a]HH){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|H<1>,2|C<4>,6|C<3>}	111.4730	0.290	2	111.4730	0.084	2	110.7213	1.077	50	110.7213	1.077	50	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:4:	4:3:2:	4:3:3:	C[6,6a]-3:C[6,6a]-3:N[5]-3:C[5]-4:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]N[5])(C[5]C[5]HH)	N[5](C[5,6]C[6,6a]2C[5])(C[6a]C[6a]2)(N[5]C[5])	C[6,6a](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])2(N[5]C[6a]N[5])(C[5]C[5]HH){2|H<1>,8|C<3>}	N[5](C[5,6]C[6,6a]2C[5])(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,7|C<3>}	C[6,6a](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|N<2>,1|O<1>,4|H<1>,5|C<3>}	111.7130	0.471	2	111.7130	0.222	2	111.7130	0.222	2	111.7130	0.222	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:3:4:	4:4:4:	4:3:3:	C[6,6a]-3:C[5]-3:N[5]-3:C[6]-4:	C[5,6]-4:C[5,6]-4:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6]H)(N[5]C[5,6]S)(C[6]O[6]HH)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO)	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6]H)(N[5]C[5,6]S)(C[6]O[6]HH){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6]C[5,6]C[6]H)(SC[6a]OO){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,7|H<1>}	114.6920	0.000	1	114.6920	0.000	1	114.6920	0.000	1	114.6920	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:4:2:	4:3:3:	3:4:3:	C[6,6a]-3:N[5]-3:C[6]-4:N[5]-2:	C[5,6]-4:C[6a]-3:C[5]-3:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5]C[6a]C[5])(C[6]C[6]HH)(N[5]N[5])	N[5](C[5,6]C[6,6a]C[6]N[5])(C[6a]C[6a]2)(C[5]N[5]S)	C[6,6a](C[6,6a]C[6a]C[6])(C[5,6]C[6]N[5]2)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5]C[6a]C[5])(C[6]C[6]HH)(N[5]N[5]){1|C<4>,1|S<1>,3|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[6]N[5])(C[6a]C[6a]2)(C[5]N[5]S){1|C<4>,4|C<3>,4|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[5,6]C[6]N[5]2)(C[6a]C[6a]H){1|C<4>,1|N<2>,3|C<3>,6|H<1>}	114.0440	0.000	1	114.0440	0.000	1	114.0440	0.000	1	114.0440	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:4:3:	4:3:1:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6]-4:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(N[5]C[5]H)	N[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]O)(H)	C[6,6a](C[5,6]C[5,6a]C[6]N[5])(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(N[5]C[5]H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]O)(H){1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6]N[5])(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|Br<1>,1|C<4>,4|C<3>,5|H<1>}	112.1640	1.260	2	112.1640	1.588	2	112.1640	1.588	2	112.1640	1.588	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:4:3:	4:3:4:	4:3:3:	C[6,6a]-3:C[6,6a]-3:C[5]-4:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])2(C[5]C[6a]C[5]H)(N[5]C[5]C)	N[5](C[5,6]C[6,6a]2C[5])(C[5]C[5]O)(CH3)	C[6,6a](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])2(C[5]C[6a]C[5]H)(N[5]C[5]C){1|C<4>,1|O<1>,4|H<1>,6|C<3>}	N[5](C[5,6]C[6,6a]2C[5])(C[5]C[5]O)(CH3){3|H<1>,5|C<3>}	C[6,6a](C[5,6]C[6,6a]C[5]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,4|H<1>,6|C<3>}	113.0725	1.614	2	113.0725	2.606	2	113.0725	2.606	2	113.0725	2.606	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:3:4:4:	4:3:4:	4:3:3:	C[6,6a]-3:N[5]-3:C[6]-4:C[5]-4:	C[5,6]-4:C[6a]-3:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5]C[6a]C[5])(C[6]C[5,6]HH)(C[5]C[5]HH)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]N[5,6]C[6a])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5]C[6a]C[5])(C[6]C[5,6]HH)(C[5]C[5]HH){1|N<3>,2|C<4>,4|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,4|C<3>,8|H<1>}	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]N[5,6]C[6a])(C[6a]C[6a]H){1|Br<1>,2|C<3>,4|C<4>,5|H<1>}	112.1720	0.000	1	112.1720	0.000	1	112.1720	0.000	1	112.1720	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:O[5]-2:C-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]O[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CC[6]O)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]O[5]C)(H){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CC[6]O){1|C<4>,2|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	112.6450	0.000	1	112.6450	0.000	1	112.6450	0.000	1	112.6450	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:1:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[5]H)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(H)	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[5]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H){2|C<4>,3|C<3>,4|H<1>}	109.8050	0.000	1	111.1045	3.377	2	111.1045	3.377	2	111.1045	3.377	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:1:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[5]H)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(H)	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[5]H)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	112.4040	0.000	1	111.1045	3.377	2	111.1045	3.377	2	111.1045	3.377	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:2:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:O[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[6a]O[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[6a]O[5])(H){1|O<2>,4|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5]){1|C<2>,1|C<4>,3|H<1>,5|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|C<2>,1|H<1>,1|O<2>,2|C<3>,2|C<4>}	115.4320	0.000	1	113.4292	3.857	4	113.4292	3.857	4	113.4292	3.857	4	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:2:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:O[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[6a]O[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[6a]O[5])(H){1|O<2>,4|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5]){1|C<2>,1|C<4>,3|H<1>,5|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<2>,1|H<1>,2|C<3>,2|C<4>,2|O<2>}	114.7910	0.000	1	113.4292	3.857	4	113.4292	3.857	4	113.4292	3.857	4	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:2:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:O[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[6a]O[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[6a]O[5])(H){1|O<2>,4|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,3|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	111.7470	0.215	2	113.4292	3.857	4	113.4292	3.857	4	113.4292	3.857	4	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5,6a]-3:C-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(CCO)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]C)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(CCO){1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,4|C<3>,5|H<1>}	110.2270	0.000	1	110.2270	0.000	1	110.2270	0.000	1	115.4870	20.890	4	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(COO)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]C)(COO){3|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,4|C<3>,4|H<1>}	113.0990	0.000	1	113.0990	0.000	1	113.0990	0.000	1	115.4870	20.890	4	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[6a]C[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]C)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[6a]C[5])(H){1|C<4>,3|H<1>,7|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]C){1|C<4>,1|O<2>,2|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,3|C<3>,5|H<1>}	119.3110	0.229	2	119.3110	0.052	2	119.3110	0.052	2	115.4870	20.890	4	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:4:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[6a]C[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[6a]C[5])(H){1|C<4>,1|N<3>,4|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,4|C<3>,5|H<1>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H){1|I<1>,2|C<3>,2|H<1>,4|C<4>}	113.1410	0.000	1	113.3710	1.926	6	113.4546	1.654	7	113.4546	1.654	7	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:4:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[6a]C[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[6a]C[5])(H){1|C<4>,1|N<3>,4|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,4|C<3>,5|H<1>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H){2|C<3>,3|H<1>,4|C<4>}	113.4170	1.547	5	113.3710	1.926	6	113.4546	1.654	7	113.4546	1.654	7	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:4:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]S[6]H)(N[5]C[6a]C[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6,6a](C[6,6a]C[6a,6a]N[6])(C[5,6]C[5,6]N[5]H)(C[6a]O[6a]O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]S[6]H)(N[5]C[6a]C[5])(H){1|N<3>,1|O<2>,3|H<1>,3|O<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|S<4>,4|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6a,6a]N[6])(C[5,6]C[5,6]N[5]H)(C[6a]O[6a]O){1|H<1>,1|S<4>,3|C<3>,3|C<4>}	113.9560	0.000	1	113.9560	0.000	1	113.4546	1.654	7	113.4546	1.654	7	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]HH)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H){1|N<3>,2|C<3>,2|O<1>,3|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]HH){2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	113.4150	0.000	1	113.4150	0.000	1	113.3358	4.634	5	113.2318	3.772	6	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]CH)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]CH){1|C<4>,2|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|Br<1>,2|C<3>,3|C<4>,3|H<1>}	116.0590	0.000	1	115.4185	0.820	2	113.3358	4.634	5	113.2318	3.772	6	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]CH)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H){1|N<3>,2|C<3>,2|O<1>,3|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]CH){3|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|Br<1>,2|C<4>,2|H<1>,4|C<3>}	114.7780	0.000	1	115.4185	0.820	2	113.3358	4.634	5	113.2318	3.772	6	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]O)(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	111.2135	0.165	2	111.2135	0.027	2	113.3358	4.634	5	113.2318	3.772	6	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[6a]C[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[6a]C[5])(H){1|C<4>,1|N<3>,4|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,4|C<3>,5|H<1>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){2|C<3>,3|C<4>,4|H<1>}	112.7120	0.000	1	112.7120	0.000	1	112.7120	0.000	1	113.2318	3.772	6	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:1:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[6a,6a]-3:C[5,6]-4:C[6,6a]-3:	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5]C[6]H)(N[5]C[5]H)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H)	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5]C[6]H)(N[5]C[5]H)(H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6]){3|C<3>,3|C<4>,4|H<1>}	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	112.7380	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:3:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[6a]C[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[3,3,6]C[5]C)(C[6a]C[6a]2)	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[6a]C[5])(H){1|C<5>,1|N<3>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[3,3,6]C[5]C)(C[6a]C[6a]2){1|C<4>,2|O<2>,2|O<3>,4|C<3>,5|H<1>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	112.5640	0.000	2	112.5640	0.000	2	112.5640	0.000	2	112.5640	0.000	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[6a]C[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[6a]C[5])(H){1|N<2>,5|H<1>,6|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|C<4>,5|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	111.5960	0.000	1	111.5960	0.000	1	111.5960	0.000	1	111.5960	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:4:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[5]S)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[5]S)(H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H){1|C<3>,1|F<1>,1|S<4>,2|H<1>,4|C<4>}	117.3100	0.000	1	117.3100	0.000	1	117.3100	0.000	1	117.3100	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:2:	4:3:1:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:O-2:	C[5,6]-4:C[5]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6,6]N[5]O)(N[5]C[5]H)(OH)	N[5](C[5,6]C[6,6a]C[5,6]O)(C[5]N[5]O)(H)	C[6,6a](C[6,6a]C[6,6]N[6a])(C[5,6]C[5,6]N[5]O)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6,6]N[5]O)(N[5]C[5]H)(OH){1|N<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]O)(C[5]N[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6,6]N[6a])(C[5,6]C[5,6]N[5]O)(C[6a]C[6a]H){1|O<2>,2|H<1>,2|N<3>,3|C<3>}	111.1250	0.000	1	111.1250	0.000	1	111.1250	0.000	1	111.1250	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:2:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:S-2:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]S)(SC)	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO)	C[6,6a](C[5,6]C[5,6]N[5]S)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]S)(SC){2|Cl<1>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO){2|Cl<1>,1|H<1>,3|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]S)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	113.2900	0.000	1	113.2900	0.000	1	113.2900	0.000	1	113.2900	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:3:	4:3:1:	3:4:3:	C[6,6a]-3:C[5]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]O)(N[5]C[5,6a]H)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(H)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]O)(N[5]C[5,6a]H){1|H<1>,6|C<3>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(C[6a]C[6a]H){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	113.2890	0.764	4	113.2890	0.584	4	113.2890	0.584	4	113.2890	0.584	4	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:3:	4:3:1:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(CCH)	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(H)	C[6,6a](C[5,6]C[5,6]N[5]C)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(CCH){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(H){1|Br<1>,1|C<4>,5|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]C)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	110.5810	0.000	1	110.5810	0.000	1	110.5810	0.000	1	111.5175	1.754	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:3:	4:3:1:	4:3:3:	C[6,6a]-3:C[6]-4:C[5]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(H)	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(C[5]N[5]O)(N[5]C[5]H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,1|F<1>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	112.4540	0.000	1	112.4540	0.000	1	112.4540	0.000	1	111.5175	1.754	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:3:3:	4:3:4:	4:3:3:	C[6,6a]-3:C[5]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(CH3)	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(C[6]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(CH3){1|H<1>,2|C<4>,4|C<3>}	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	111.3855	0.459	2	111.3855	0.211	2	111.3855	0.211	2	111.3855	0.211	2	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	3:4:4:3:	4:3:1:	3:4:3:	C[6,6a]-3:C[5]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]CO)(N[5]C[5,6a]H)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(H)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]CO)(N[5]C[5,6a]H){1|H<1>,6|C<3>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|O<2>,3|C<4>,5|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(C[6a]C[6a]H){1|O<2>,2|C<4>,4|H<1>,5|C<3>}	112.0600	0.000	1	112.0600	0.000	1	112.0600	0.000	1	112.0600	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6,6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5,6]-4:C[6,6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,5,6]C[5,6a]N[5,6]C[5])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]C)(H)	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5]O)(CC[6a]HH)	C[6,6a](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,5,6]C[5,6a]N[5,6]C[5])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]C)(H){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5]O)(CC[6a]HH){1|N<3>,2|H<1>,3|C<3>}	C[6,6a](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	113.3870	0.000	1	113.3870	0.000	1	113.3870	0.000	1	113.3870	0.000	1	111.5736	2.922	202	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	2:3:4:3:	4:3:1:	4:3:3:	O[5,6]-2:C[6a]-3:C[6]-4:N[5]-3:	C[5,6]-4:C[5]-3:O-1:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](O[5,6]C[5,6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]O)	N[5](C[5,6]O[5,6]C[6a]C[6])(C[5]C[5,6]C)(O)	C[6a](C[5,6]O[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](O[5,6]C[5,6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]O){2|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6]O[5,6]C[6a]C[6])(C[5]C[5,6]C)(O){2|C<4>,2|H<1>,3|C<3>}	C[6a](C[5,6]O[5,6]C[6]N[5])(C[6a]C[6a]H)2{1|O<1>,2|C<3>,2|C<4>,4|H<1>}	111.9230	0.993	2	111.9230	0.986	2	111.9230	0.986	2	111.9230	0.986	2	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	N[5,6]-3:C[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[5]C[5]H)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]O)(H)	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,3|H<1>,4|C<3>}	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	112.0440	0.000	1	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6]-3:N[5]-3:N[6]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5]C[6])(N[5]C[6a]C[5])(N[6]C[6a]C[6])(C[6a]C[6a]2)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5,6]C[5,6]N[5]N[6])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[5]C[6])(N[5]C[6a]C[5])(N[6]C[6a]C[6])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|O<1>,7|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|H<1>,7|C<3>}	C[6a](C[5,6]C[5,6]N[5]N[6])(C[6a]C[6a]H)2{2|H<1>,7|C<3>}	114.3200	0.438	2	114.3200	0.192	2	114.3200	0.192	2	113.9033	0.617	3	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6a]C[6a]2)	N[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5,6]C[6,6a]N[5,6]N[5])(C[6a]C[6a]H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,1|O<1>,6|H<1>,7|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,7|C<3>}	C[6a](C[5,6]C[6,6a]N[5,6]N[5])(C[6a]C[6a]H)2{2|C<4>,2|H<1>,5|C<3>}	113.0700	0.000	1	113.0700	0.000	1	113.0700	0.000	1	113.9033	0.617	3	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	3:3:4:3:	4:3:2:	4:3:3:	C[5,6,6a]-3:C[6a]-3:C[6]-4:N[5]-3:	C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]O)	N[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]O)(OC)	C[6a](C[5,6]C[5,6,6a]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]O){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]O)(OC){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5,6]C[5,6,6a]C[6]N[5])(C[6a]C[6a]H)2{1|C<4>,1|O<2>,4|C<3>,4|H<1>}	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	4:3:2:3:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[6]-2:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]C[5a,6])(N[5]C[5]C)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	C[6a](C[5,6]C[5,6]N[5]N[6])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]C[5a,6])(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|N<3>,4|C<3>}	C[6a](C[5,6]C[5,6]N[5]N[6])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.4560	1.628	2	112.4560	2.650	2	112.4560	2.650	2	112.4560	2.650	2	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	4:3:3:2:	4:4:3:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:O[6]-2:	C[5,5]-4:C[5,6]-4:C-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,5]C)(O[6]C[6,6a])	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO)	C[6a](C[5,6]C[5,6]N[5]O[6])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,5]C)(O[6]C[6,6a]){3|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,6]C[5,6]C[6a]O[6])(CHO){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[6a](C[5,6]C[5,6]N[5]O[6])(C[6a]C[6a]H)2{2|C<4>,3|C<3>,4|H<1>}	112.6560	0.000	1	112.6560	0.000	1	112.6560	0.000	1	112.6560	0.000	1	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5,5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO)	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[5,5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){1|O<1>,2|C<4>,3|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2{1|S<4>,2|C<4>,3|C<3>,4|H<1>}	112.5320	0.000	1	112.5320	0.000	1	112.2595	0.149	2	112.9753	0.324	8	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO)	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){1|O<1>,4|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2{1|C<4>,1|S<4>,4|C<3>,4|H<1>}	111.9870	0.000	1	111.9870	0.000	1	112.2595	0.149	2	112.9753	0.324	8	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]N[5,6]H)(N[5]C[5]C)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	C[6a](C[5,6]C[5,6]N[5]N[6])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]N[5,6]H)(N[5]C[5]C){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[6a](C[5,6]C[5,6]N[5]N[6])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|N<3>,3|C<3>,3|H<1>}	112.8545	0.455	2	112.8545	0.207	2	112.8545	0.207	2	112.9753	0.324	8	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[5,6a]-3:S-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(C[6]C[6]H)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(C[6]C[6]H){5|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2{1|C<4>,1|S<4>,4|C<3>,4|H<1>}	113.2895	0.101	2	113.2895	0.010	2	113.2895	0.010	2	112.9753	0.324	8	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5,6]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,6]-4:N[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[6a]N[5]N[6])(N[6]N[5a,6]H)(C[6a]C[6a]2)(N[5]C[5]C)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	C[6a](C[5,6]C[5,6]N[5]N[6])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[6a]N[5]N[6])(N[6]N[5a,6]H)(C[6a]C[6a]2)(N[5]C[5]C){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[6a](C[5,6]C[5,6]N[5]N[6])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|N<3>,3|C<3>,3|H<1>}	113.4975	0.325	2	113.4975	0.105	2	113.4975	0.105	2	112.9753	0.324	8	112.7341	1.168	18	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5,6]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5,6]-3:C[6a]-3:C[5]-4:H-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5,6]C[3x5,6]C[5,6])(C[6a]C[6a]2)(C[5]S[5]HH)(H)	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[6a]C[5]H)	C[6a](C[5]N[5,5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5,6]C[3x5,6]C[5,6])(C[6a]C[6a]2)(C[5]S[5]HH)(H){1|O<1>,1|S<2>,2|C<3>,2|C<4>,2|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[6a]C[5]H){1|S<2>,2|H<1>,5|C<3>}	C[6a](C[5]N[5,5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<2>,2|C<3>,4|H<1>}	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1	112.7710	0.000	1	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:O[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]O[5]H)(C[5]C[5,5]O)	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]O[5]H)(C[5]C[5,5]O){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	113.1500	0.000	1	113.1500	0.000	1	113.1500	0.000	1	113.6229	1.172	7	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:O[5]-2:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	114.3920	0.000	1	113.5468	1.512	5	113.5468	1.512	5	113.6229	1.172	7	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:O[5]-2:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|C<4>,2|C<3>,5|H<1>}	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	112.4390	0.000	1	113.5468	1.512	5	113.5468	1.512	5	113.6229	1.172	7	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:O[5]-2:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|C<4>,3|C<3>,4|H<1>}	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	113.3490	1.896	2	113.5468	1.512	5	113.5468	1.512	5	113.6229	1.172	7	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:O[5]-2:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,4|C<3>,5|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){2|C<3>,4|H<1>}	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	114.2050	0.000	1	113.5468	1.512	5	113.5468	1.512	5	113.6229	1.172	7	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5,5](C[5]C[6a]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	C[6a](C[5]N[5,5]S[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,1|O<1>,4|C<3>,4|H<1>}	N[5,5](C[5]C[6a]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5]N[5,5]S[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	114.4760	0.000	1	114.4760	0.000	1	114.4760	0.000	1	113.6229	1.172	7	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5,5]-3:C[5]-3:C[6a]-3:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(C[6a]C[6a]2)(H)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[6a]C[5]H)(C[5]C[5]N)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(C[6a]C[6a]2)(H){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5]C[6a]C[5]H)(C[5]C[5]N){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	115.2875	0.173	2	115.2875	0.030	2	115.2875	0.030	2	115.2875	0.030	2	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:3:2:	4:3:4:	4:3:3:	N[5,5]-3:C[5]-3:C[6a]-3:O-2:	C[5]-4:C[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C[6])(C[6a]C[6a]2)(OH)	N[5,5](C[5]C[6a]C[5]O)(C[5,5]C[5]N[5])(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]O)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C[6])(C[6a]C[6a]2)(OH){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	N[5,5](C[5]C[6a]C[5]O)(C[5,5]C[5]N[5])(C[5]C[5]HH){3|H<1>,4|C<3>}	C[6a](C[5]N[5,5]C[5]O)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	110.8740	0.000	1	110.8740	0.000	1	110.8740	0.000	1	110.8740	0.000	1	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:3:3:	3:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,6a]N[5,5])(C[6a]C[6a]2)2(C[5]C[5]H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(N[5,5]C[5]N[5])	C[6a](C[5]N[5,5]C[6a]C[5])(C[6a]C[6a]H)2	C[5](N[5,5]C[5,6a]N[5,5])(C[6a]C[6a]2)2(C[5]C[5]H){1|Re<6>,1|N<2>,4|H<1>,6|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(N[5,5]C[5]N[5]){1|Re<6>,2|H<1>,6|C<3>}	C[6a](C[5]N[5,5]C[6a]C[5])(C[6a]C[6a]H)2{1|N<3>,3|H<1>,5|C<3>}	109.4390	1.509	2	109.4390	2.277	2	109.4390	2.277	2	109.4390	2.277	2	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2)(C[5]N[5]Ir)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]C)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|Ir<6>,1|N<3>,2|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2)(C[5]N[5]Ir){1|C<4>,2|C<3>,5|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]C)2{1|C<4>,3|C<3>,4|H<1>}	114.5470	0.000	1	114.5470	0.000	1	113.7006	2.966	5	113.4888	2.641	6	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2)(C[5]N[5]Ir)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|Ir<6>,1|N<3>,3|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2)(C[5]N[5]Ir){1|C<4>,2|C<3>,5|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	113.2340	0.000	1	113.2340	0.000	1	113.7006	2.966	5	113.4888	2.641	6	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2)(C[5]N[5]Ni)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|Ni<4>,1|N<3>,3|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2)(C[5]N[5]Ni){1|C<4>,2|C<3>,5|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	112.3710	1.482	2	112.3710	2.197	2	113.7006	2.966	5	113.4888	2.641	6	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]O[5])(C[5]N[5]H)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|N<3>,3|C<3>,3|H<1>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]O[5])(C[5]N[5]H){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	115.9800	0.000	1	115.9800	0.000	1	113.7006	2.966	5	113.4888	2.641	6	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]O)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]O){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	112.4300	0.000	1	112.4300	0.000	1	112.4300	0.000	1	113.4888	2.641	6	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5,6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|S<2>,3|H<1>,6|C<3>}	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H){4|H<1>,7|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.5360	0.000	1	114.5360	0.000	1	114.5360	0.000	1	114.5360	0.000	1	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:2:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]N[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(N[5]C[5])	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]N[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(N[5]C[5]){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|C<4>,3|H<1>}	112.1560	0.000	1	112.1560	0.000	1	112.1560	0.000	1	112.1560	0.000	1	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)(C[5]C[5]O)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	115.3040	0.000	1	115.3040	0.000	1	114.6435	0.495	6	114.3137	0.806	8	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]O)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]O){4|C<3>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.5330	0.000	1	114.5330	0.000	1	114.6435	0.495	6	114.3137	0.806	8	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O){1|N<2>,3|C<3>,6|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.6070	0.663	2	114.5060	0.651	4	114.6435	0.495	6	114.3137	0.806	8	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O){4|C<3>,6|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.4050	1.213	2	114.5060	0.651	4	114.6435	0.495	6	114.3137	0.806	8	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2C)(C[5]C[5]O)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2C)(C[5]C[5]O){4|C<3>,6|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.3245	0.745	2	113.3245	0.554	2	113.3245	0.554	2	114.3137	0.806	8	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:3:4:4:	4:3:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3)	N[5,5](C[5]C[6a]C[5]C)(N[5,5]C[5]2)(C[5]C[5]O)	C[6a](C[5]N[5,5]C[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CH3){1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5]C[6a]C[5]C)(N[5,5]C[5]2)(C[5]C[5]O){3|C<3>,7|H<1>}	C[6a](C[5]N[5,5]C[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	112.4350	0.000	1	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	N[5,5]-3:C[5,5]-4:C[6a]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]O)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(C[6a]C[6a]2)(H){2|C<4>,3|H<1>,3|O<1>,5|C<3>}	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]O){5|C<3>,5|H<1>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	115.3010	0.000	1	113.9123	1.341	4	113.9123	1.341	4	113.9123	1.341	4	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	N[5,5]-3:C[5,5]-4:C[6a]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]O)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(C[6a]C[6a]2)(H){2|C<4>,3|H<1>,3|O<1>,5|C<3>}	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]O){5|C<3>,5|H<1>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	113.4493	0.852	3	113.9123	1.341	4	113.9123	1.341	4	113.9123	1.341	4	113.5123	2.768	33	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6,6]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,6,6]-3:C[6a]-3:O[5]-2:H-1:	C[5,3x6]-4:C[5]-4:C[6,6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6,6]C[5,3x6]C[6,6])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[5]C[6a]O[5]H)(C[6,6]C[3x6]O)	C[6a](C[5]N[5,6,6]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,6,6]C[5,3x6]C[6,6])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[5]C[6a]O[5]H)(C[6,6]C[3x6]O){1|N<2>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6a](C[5]N[5,6,6]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	112.2890	0.000	1	112.2890	0.000	1	112.9700	0.440	4	112.9700	0.440	4	112.9700	0.440	4	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6,6]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,6,6]-3:C[6a]-3:O[5]-2:H-1:	C[5,3x6]-4:C[5]-4:C[6,6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6,6]C[5,3x6]C[6,6])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[5]C[6a]O[5]H)(C[6,6]C[4x6]O)	C[6a](C[5]N[5,6,6]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,6,6]C[5,3x6]C[6,6])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5,6,6](C[5,3x6]C[6,6]2C[5])(C[5]C[6a]O[5]H)(C[6,6]C[4x6]O){1|N<2>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C[6a](C[5]N[5,6,6]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	113.1970	0.593	3	113.1970	0.351	3	112.9700	0.440	4	112.9700	0.440	4	112.9700	0.440	4	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:O[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[5,6,6]O)	C[6a](C[5]N[5,6]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[5,6,6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5]N[5,6]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	114.8330	0.000	1	114.8330	0.000	1	114.3300	0.853	3	114.3300	0.853	3	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:O[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[5,6]O)	C[6a](C[5]N[5,6]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[5,6]O){1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5]N[5,6]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	113.2640	0.000	1	113.2640	0.000	1	114.3300	0.853	3	114.3300	0.853	3	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:O[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[5]C[5])(H){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[6]O){1|N<2>,1|O<2>,2|C<3>,4|H<1>}	C[6a](C[5]N[5,6]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	114.8930	0.000	1	114.8930	0.000	1	114.3300	0.853	3	114.3300	0.853	3	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:3:1:	4:3:3:	4:3:2:	N[5,6]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(N[5]C[5]C)(H)	N[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6]H)	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5,6](C[5]C[6a]N[5]H)(C[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<4>,2|H<1>,3|C<3>}	112.7960	0.000	1	112.7960	0.000	1	112.7960	0.000	1	112.7960	0.000	1	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-3:O-2:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(OC)	N[5,6](C[5]C[6a]C[5]O)(C[5,6]N[5]N[6])(C[6]C[6]H)	C[6a](C[5]N[5,6]C[5]O)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(OC){1|N<2>,3|C<3>,4|H<1>}	N[5,6](C[5]C[6a]C[5]O)(C[5,6]N[5]N[6])(C[6]C[6]H){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5]N[5,6]C[5]O)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|H<1>,3|C<3>}	110.8140	0.000	1	110.8140	0.000	1	110.8140	0.000	1	110.8140	0.000	1	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:3:3:	4:3:3:	4:3:2:	N[5,6]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]Au)	N[5,6](C[5]C[6a]2C[5])(C[5,6]C[5]C[6])(C[6]C[6]C)	C[6a](C[5]N[5,6]C[6a]C[5])(C[6a]C[6a]H)(N[6a]C[6a])	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]Au){1|C<4>,3|H<1>,7|C<3>}	N[5,6](C[5]C[6a]2C[5])(C[5,6]C[5]C[6])(C[6]C[6]C){1|Au<2>,1|N<2>,2|H<1>,5|C<3>}	C[6a](C[5]N[5,6]C[6a]C[5])(C[6a]C[6a]H)(N[6a]C[6a]){1|Au<2>,1|C<4>,1|H<1>,6|C<3>}	109.7580	0.000	1	110.5355	1.209	2	110.5355	1.209	2	110.5355	1.209	2	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:3:3:	4:3:3:	4:3:2:	N[5,6]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]Au)	N[5,6](C[5]C[6a]2C[5])(C[5,6]C[5]C[6])(C[6]C[6]C)	C[6a](C[5]N[5,6]C[6a]C[5])(C[6a]C[6a]H)(N[6a]C[6a])	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]Au){2|C<4>,3|H<1>,6|C<3>}	N[5,6](C[5]C[6a]2C[5])(C[5,6]C[5]C[6])(C[6]C[6]C){1|Au<2>,1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C[6a](C[5]N[5,6]C[6a]C[5])(C[6a]C[6a]H)(N[6a]C[6a]){1|Au<2>,1|C<4>,1|H<1>,6|C<3>}	111.3130	0.000	1	110.5355	1.209	2	110.5355	1.209	2	110.5355	1.209	2	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]Au)	N[5,6](C[5]C[6a]2C[5])(C[5,6]C[5]C[6])(C[6]C[6]C)	C[6a](C[5]N[5,6]C[6a]C[5])(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]Au){1|C<4>,3|H<1>,7|C<3>}	N[5,6](C[5]C[6a]2C[5])(C[5,6]C[5]C[6])(C[6]C[6]C){1|Au<2>,1|N<2>,2|H<1>,5|C<3>}	C[6a](C[5]N[5,6]C[6a]C[5])(C[6a]C[6a]H)2{1|Au<2>,1|N<2>,2|H<1>,5|C<3>}	108.2880	0.000	1	107.7340	0.614	2	107.7340	0.614	2	107.7340	0.614	2	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[6a]-3:C[5]-3:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]Au)	N[5,6](C[5]C[6a]2C[5])(C[5,6]C[5]C[6])(C[6]C[6]C)	C[6a](C[5]N[5,6]C[6a]C[5])(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]Au){2|C<4>,3|H<1>,6|C<3>}	N[5,6](C[5]C[6a]2C[5])(C[5,6]C[5]C[6])(C[6]C[6]C){1|Au<2>,1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C[6a](C[5]N[5,6]C[6a]C[5])(C[6a]C[6a]H)2{1|Au<2>,1|N<2>,2|H<1>,5|C<3>}	107.1800	0.000	1	107.7340	0.614	2	107.7340	0.614	2	107.7340	0.614	2	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:3:4:	4:3:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-3:C-4:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(CBr2H)	N[5,6](C[5]C[6a]C[5]C)(C[5,6]C[6]N[5])(C[6]C[6]H)	C[6a](C[5]N[5,6]C[5]C)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(CBr2H){3|H<1>,4|C<3>}	N[5,6](C[5]C[6a]C[5]C)(C[5,6]C[6]N[5])(C[6]C[6]H){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5]N[5,6]C[5]C)(C[6a]C[6a]H)2{2|H<1>,2|N<2>,3|C<3>}	113.2490	0.000	1	113.2490	0.000	1	113.2490	0.000	1	113.2490	0.000	1	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	3:4:2:	3:4:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6]HH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]N[5,6]C[5]H)(C[6a]C[6a]H)	C[5](N[5,6]C[6,6a]O[5,6])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6]HH)(H){1|C<4>,2|H<1>,5|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]N[5,6]C[5]H)(C[6a]C[6a]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	108.2250	0.000	1	108.2250	0.000	1	108.2250	0.000	1	108.2250	0.000	1	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	3:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	Ge[6]-3:C[5]-4:C[5,6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]Ge[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](Ge[6]N[5,6]O[5])(C[5]C[6a]C[5]H)(C[5,6]C[6]O[5])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]Ge[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|N<3>,1|O<3>,2|H<1>,3|C<3>}	N[5,6](Ge[6]N[5,6]O[5])(C[5]C[6a]C[5]H)(C[5,6]C[6]O[5]){2|H<1>,3|C<3>,4|C<4>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|Ge<3>,1|O<2>,2|C<3>,4|H<1>}	112.6330	0.936	2	112.6330	0.876	2	112.6330	0.876	2	112.6330	0.876	2	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	3:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-3:C[5]-4:S[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]S[6])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[6a]C[5]H)(S[6]O[6]OO)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]S[6])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|O<2>,2|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[6a]C[5]H)(S[6]O[6]OO){2|H<1>,5|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|S<4>,3|H<1>,4|C<3>}	114.4370	0.000	1	114.4370	0.000	1	114.4370	0.000	1	113.5883	0.339	4	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	3:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5]C[6a]C[5]H)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[6,6a]C[5,6])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,4|C<3>,5|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5]C[6a]C[5]H){2|C<4>,4|C<3>,6|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.2600	0.000	1	113.2600	0.000	1	113.3053	0.029	3	113.5883	0.339	4	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	3:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[6]H)(C[5]C[6a]C[5]H)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[6,6a]C[5,6])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|N<3>,4|C<3>,5|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[6]H)(C[5]C[6a]C[5]H){1|N<3>,5|C<3>,5|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.3280	0.233	2	113.3280	0.054	2	113.3053	0.029	3	113.5883	0.339	4	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,6]-3:Ge[6]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]Ge[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5]C[6a]C[5]H)(C[5,6]C[6]O[5])(Ge[6]N[5,6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]Ge[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|N<3>,2|H<1>,3|C<3>}	N[5,6](C[5]C[6a]C[5]H)(C[5,6]C[6]O[5])(Ge[6]N[5,6]){2|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|Ge<2>,1|O<2>,2|C<3>,4|H<1>}	112.0670	1.360	10	112.0670	1.849	10	112.0670	1.849	10	112.0670	1.849	10	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:3:3:	4:3:2:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[5]C[6a]C[5]H)(H)	N[5,6](C[5]C[6a]C[5]H)(C[5,6]C[5]C[6])(C[6]C[6]H)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[5]C[6a]C[5]H)(H){1|N<2>,1|N<3>,2|H<1>,5|C<3>}	N[5,6](C[5]C[6a]C[5]H)(C[5,6]C[5]C[6])(C[6]C[6]H){1|N<2>,1|N<3>,3|C<3>,3|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){3|H<1>,5|C<3>}	107.8170	0.000	1	107.8170	0.000	1	107.8170	0.000	1	107.8170	0.000	1	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,6]-3:Ge[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]Ge[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5]C[6a]C[5]H)(C[5,6]C[6]O[5])(Ge[6]N[5,6]Cl)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]Ge[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|Cl<1>,1|N<3>,2|H<1>,3|C<3>}	N[5,6](C[5]C[6a]C[5]H)(C[5,6]C[6]O[5])(Ge[6]N[5,6]Cl){2|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|Ge<3>,1|O<2>,2|C<3>,4|H<1>}	113.4220	1.129	2	113.4220	1.274	2	113.4220	1.274	2	113.4220	1.274	2	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:2:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[5]C[6a]C[5]H)(H)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(C[5]C[6a]C[5]H)(H){1|O<1>,2|C<4>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5]H)(C[6]C[6]O){1|C<4>,2|N<2>,5|C<3>,5|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<4>,3|C<3>,3|H<1>}	114.5450	0.000	1	114.5450	0.000	1	114.5450	0.000	1	114.5450	0.000	1	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O){2|C<3>,3|C<4>,7|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	115.5530	0.000	1	115.6955	0.041	2	115.6955	0.041	2	114.6218	1.649	15	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O){2|C<4>,3|C<3>,7|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	115.8380	0.000	1	115.6955	0.041	2	115.6955	0.041	2	114.6218	1.649	15	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]O[6]H)(C[5]C[6a]C[5]H)(C[6]C[6,6a]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]O[6]H)(C[5]C[6a]C[5]H)(C[6]C[6,6a]O){4|C<3>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.6680	0.000	1	112.6680	0.000	1	114.4566	1.698	13	114.6218	1.649	15	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HO)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5]H)(C[6]O[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HO)(H){1|O<1>,1|O<2>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5]H)(C[6]O[6]O){1|O<2>,3|H<1>,4|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	115.5220	0.000	1	115.5220	0.000	1	114.4566	1.698	13	114.6218	1.649	15	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[6a]C[5]H)(C[6]C[5,6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[6a]C[5]H)(C[6]C[5,6]O){2|C<3>,3|C<4>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.4810	0.000	1	113.4810	0.000	1	114.4566	1.698	13	114.6218	1.649	15	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]O){1|C<4>,2|C<3>,6|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.8650	0.000	2	114.3037	1.499	8	114.4566	1.698	13	114.6218	1.649	15	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]O){2|C<3>,2|C<4>,5|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.1415	2.411	2	114.3037	1.499	8	114.4566	1.698	13	114.6218	1.649	15	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]O){2|C<3>,3|C<4>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.6042	1.137	4	114.3037	1.499	8	114.4566	1.698	13	114.6218	1.649	15	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]S)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|S<1>,2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]S){1|C<4>,2|C<3>,6|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	115.6460	0.000	1	115.6460	0.000	1	114.4566	1.698	13	114.6218	1.649	15	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O){3|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	116.1890	0.000	1	116.1890	0.000	1	114.4566	1.698	13	114.6218	1.649	15	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:4:3:1:	3:4:2:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]F)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|Cl<1>,1|C<4>,1|F<1>,1|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]F){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	110.8730	0.000	1	110.8730	0.000	1	111.2130	0.231	2	111.2130	0.231	2	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	3:4:3:1:	3:4:2:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	111.5530	0.000	1	111.5530	0.000	1	111.2130	0.231	2	111.2130	0.231	2	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5,6]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5,5]-4:N[5,6]-3:C[6a]-3:H-1:	C[5]-4:C[5,6]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(H)	N[5,6](C[5]C[5,5]C[6a]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O)	C[6a](C[5]C[5,5]N[5,6]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,2|O<1>,5|C<3>,5|H<1>}	N[5,6](C[5]C[5,5]C[6a]H)(C[5,6]C[5]C[6]H)(C[6]C[5,6]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5,6]H)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	112.1130	0.000	1	112.1130	0.000	1	112.1130	0.000	1	112.1130	0.000	1	112.8158	4.837	49	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	3:4:3:	4:3:3:	N[5]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CCH)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(H){1|H<1>,1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CCH){1|H<1>,4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,1|H<1>,4|C<3>}	114.1700	0.000	1	114.1700	0.000	1	114.4235	0.129	2	113.8992	5.459	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	3:4:3:	4:3:3:	N[5]-3:C[6a]-3:O[5]-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CCH)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5,6a])(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]H)(CCH){1|H<1>,4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.6770	0.000	1	114.6770	0.000	1	114.4235	0.129	2	113.8992	5.459	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	3:4:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5,6a]-3:C[5]-4:B-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6a]B)(C[6a]C[6a]2)(S[5]C[5,6a])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]H)(BC[6a]C)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5](N[5]C[5,6a]B)(C[6a]C[6a]2)(S[5]C[5,6a])(H){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]H)(BC[6a]C){1|H<1>,4|C<3>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|B<3>,2|H<1>,5|C<3>}	116.4470	6.607	2	116.4470	43.655	2	116.4470	43.655	2	113.8992	5.459	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	3:4:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,1|N<2>,1|O<1>,1|S<2>,2|C<3>,3|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	113.0080	0.465	2	113.0080	0.216	2	113.0110	0.137	8	113.8992	5.459	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	3:4:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|N<2>,1|O<1>,1|S<2>,2|C<3>,4|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	113.0120	0.385	6	113.0120	0.148	6	113.0110	0.137	8	113.8992	5.459	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	3:4:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]S[5]H)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]Cl)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){2|Cl<1>,1|N<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]S[5]H)(C[5]C[5]O){3|H<1>,4|C<3>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]Cl)2{1|C<4>,2|H<1>,3|C<3>}	114.8610	0.000	1	114.8610	0.000	1	114.8610	0.000	1	113.8992	5.459	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:2:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO){3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|H<1>,3|C<3>}	113.1870	0.598	2	113.1870	0.358	2	113.6805	0.496	4	113.2564	1.086	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:2:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO){3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	114.1740	0.396	2	114.1740	0.157	2	113.6805	0.496	4	113.2564	1.086	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:2:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(N[5]C[5])(CCO)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(H){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]S[5]H)(N[5]C[5])(CCO){1|N<3>,2|C<3>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|H<1>,1|N<2>,1|O<2>,3|C<3>}	112.0340	0.873	2	112.6910	1.676	3	112.6910	1.676	3	113.2564	1.086	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:2:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(N[5]C[5])(CCO)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(H){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]S[5]H)(N[5]C[5])(CCO){1|N<3>,2|C<3>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	114.0050	0.000	1	112.6910	1.676	3	112.6910	1.676	3	113.2564	1.086	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:2:	3:4:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:N-2:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NC)	C[6a](C[6a]C[6a,6a]O)(C[5]N[5]S[5]H)(C[6a]O[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H){1|C<3>,1|O<2>,2|O<1>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NC){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[5]N[5]S[5]H)(C[6a]O[6a]H){1|C<4>,1|N<2>,3|C<3>}	113.9880	0.000	1	113.9880	0.000	1	113.9880	0.000	1	113.9880	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:3:	3:4:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[6a]C[6a,6a]H)(C[5]N[5]S[5]H)(C[6a]N[6a]Cl)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,1|N<2>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,4|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[5]N[5]S[5]H)(C[6a]N[6a]Cl){1|C<4>,4|C<3>}	113.1200	0.000	1	113.1200	0.000	1	112.2550	1.496	2	112.2550	1.496	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:3:	3:4:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[6a]C[6a,6a]O)(C[5]N[5]S[5]H)(C[6a]O[6a]H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<2>,2|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,4|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[5]N[5]S[5]H)(C[6a]O[6a]H){1|C<4>,4|C<3>}	111.3900	0.000	1	111.3900	0.000	1	112.2550	1.496	2	112.2550	1.496	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCC)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCC){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,2|C<4>,3|C<3>}	113.4960	0.000	1	113.4960	0.000	1	113.4960	0.000	1	114.3592	4.658	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[5a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5a]C[5a]2)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5a]C[5a]2)(C[5]C[5]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>,2|N<3>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	111.6425	0.986	2	111.6425	0.973	2	111.6425	0.973	2	114.3592	4.658	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	117.7470	0.454	2	117.8043	0.113	3	114.9889	3.939	10	114.3592	4.658	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,2|C<4>,3|C<3>}	117.9190	0.000	1	117.8043	0.113	3	114.9889	3.939	10	114.3592	4.658	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,4|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	113.7823	0.457	7	113.7823	0.209	7	114.9889	3.939	10	114.3592	4.658	13	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]N[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[6a]N[5])(CCCH)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]N[5])(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]O[5]H)(C[5]C[6a]N[5])(CCCH){4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,2|H<1>}	114.0530	0.000	1	114.0530	0.000	1	114.0530	0.000	1	113.4981	2.553	9	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|C<3>,2|H<1>}	116.9660	0.000	1	116.9660	0.000	1	116.9660	0.000	1	113.4981	2.553	9	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:4:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]N){2|C<3>,2|C<4>,2|H<1>}	111.4390	0.000	1	111.4390	0.000	1	112.9234	0.963	7	113.4981	2.553	9	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:4:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,2|C<4>,2|H<1>}	112.5070	0.000	1	112.5070	0.000	1	112.9234	0.963	7	113.4981	2.553	9	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:4:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	113.5203	0.761	4	113.3036	0.669	5	112.9234	0.963	7	113.4981	2.553	9	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:4:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|O<2>}	112.4370	0.000	1	113.3036	0.669	5	112.9234	0.963	7	113.4981	2.553	9	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	3:3:4:	C[6a]-3:N[5]-3:N[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5])(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5])(H){1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O){3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,2|H<1>,3|C<3>}	114.5520	0.000	1	114.5520	0.000	1	114.5520	0.000	1	114.5520	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(COO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(COO){1|H<1>,5|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	113.5740	0.000	1	113.5740	0.000	1	114.3250	1.614	5	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CCO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(CCO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,2|C<4>,2|H<1>}	114.7530	0.000	1	114.7530	0.000	1	114.3250	1.614	5	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO){1|O<1>,2|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	115.7990	0.000	1	115.3735	0.362	2	114.3250	1.614	5	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	114.9480	0.000	1	115.3735	0.362	2	114.3250	1.614	5	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	112.5510	0.000	1	112.5510	0.000	1	114.3250	1.614	5	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5])(H)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5])(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	114.4330	0.000	1	114.4330	0.000	1	114.4330	0.000	1	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|Br<1>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	112.8380	0.000	1	112.8380	0.000	1	115.3813	2.098	9	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]Cl)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){2|Cl<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]Cl)2{2|C<3>,2|C<4>,2|H<1>}	115.5490	0.000	1	115.5490	0.000	1	115.3813	2.098	9	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|N<3>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]N){2|C<3>,2|C<4>,2|H<1>}	114.2370	0.000	1	114.2370	0.000	1	115.3813	2.098	9	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<2>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,2|C<4>,2|H<1>}	115.2320	0.670	2	115.2320	0.449	2	115.3813	2.098	9	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|Cl<1>,1|H<1>,2|C<3>,2|C<4>}	114.5300	0.000	1	116.3360	1.611	4	115.3813	2.098	9	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	116.9380	0.493	3	116.3360	1.611	4	115.3813	2.098	9	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:O[5]-2:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5]H)(C[6a]C[6a]2)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(O[5]C[5])(H){2|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]O[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,2|H<1>,8|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	112.3400	0.000	1	112.3400	0.000	1	112.3400	0.000	1	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(C[6a]C[6a]2)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){4|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	115.0890	0.000	1	115.0890	0.000	1	115.0890	0.000	1	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O){2|C<3>,2|C<4>,6|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]N){2|C<3>,2|C<4>,2|H<1>}	113.8770	0.000	1	113.8770	0.000	1	114.1440	0.143	2	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O){2|C<3>,2|C<4>,6|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	114.4110	0.000	1	114.4110	0.000	1	114.1440	0.143	2	114.7477	1.924	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:2:	4:3:4:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:O-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]S)(S[5]C[5])(OC)	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO)	C[6a](C[5]N[5]S[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]S)(S[5]C[5])(OC){3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	C[6a](C[5]N[5]S[5]O)(C[6a]C[6a]H)2{1|S<4>,2|H<1>,3|C<3>}	113.3400	0.000	1	113.3400	0.000	1	113.3400	0.000	1	113.3400	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:3:	3:4:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]C)(CCO)	C[6a](C[5]N[5]S[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])(CCH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]C)(CCO){1|H<1>,4|C<3>}	C[6a](C[5]N[5]S[5]C)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	114.9670	0.000	1	114.9670	0.000	1	114.9670	0.000	1	114.9670	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:3:	4:3:3:	3:3:4:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(C[5]N[5]2C)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){1|Cl<1>,1|H<1>,1|S<2>,3|C<3>}	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(C[5]N[5]2C){1|N<3>,2|H<1>,3|C<3>}	110.6500	0.000	1	110.6500	0.000	1	111.6715	2.087	2	111.6715	2.087	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:3:	4:3:3:	3:3:4:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){3|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){1|N<3>,2|H<1>,3|C<3>}	112.6930	0.000	1	112.6930	0.000	1	111.6715	2.087	2	111.6715	2.087	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:4:	4:2:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(CH3)	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(CH3){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO){3|C<3>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O){1|F<1>,1|H<1>,1|N<2>,3|C<3>}	112.6960	0.000	1	112.6960	0.000	1	111.7326	0.545	5	111.4890	0.580	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:4:	4:2:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(CH3)	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(CH3){2|H<1>,3|C<3>}	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO){3|C<3>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	111.4917	0.583	4	111.4917	0.340	4	111.7326	0.545	5	111.4890	0.580	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:4:	4:2:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:C-4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(CH3)	N[5](C[5]C[6a]S[5]C)(N[5]C[5])(CCO)	C[6a](C[5]N[5]S[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(CH3){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]S[5]C)(N[5]C[5])(CCO){1|N<3>,2|C<3>}	C[6a](C[5]N[5]S[5]C)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	110.8800	0.513	2	110.8800	0.264	2	110.8800	0.264	2	111.4890	0.580	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:4:	4:3:1:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]O)(O[5]C[5])(CCHH)	N[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(O)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]O)(O[5]C[5])(CCHH){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(O){3|C<3>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2{1|O<1>,2|H<1>,3|C<3>}	113.0120	0.000	1	113.0120	0.000	1	113.0120	0.000	1	113.0120	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:4:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:O[5]-2:C-4:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]N[5])(CCHH)	N[5](C[5]C[6a]O[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]N[5])(CCHH){2|H<1>,5|C<3>}	N[5](C[5]C[6a]O[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2){1|H<1>,1|N<3>,6|C<3>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	111.8270	0.000	1	111.8270	0.000	1	111.8270	0.000	1	111.8270	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:4:	4:4:3:	3:4:3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O)	C[6a](C[6a]C[6a]N[5a])(C[5]N[5]O[5]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3){1|N<3>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]N[5a])(C[5]N[5]O[5]C)(C[6a]C[6a]H){2|C<4>,2|H<1>,4|C<3>}	109.4920	0.508	2	109.4920	0.258	2	109.4920	0.258	2	109.4920	0.258	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:4:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3)	N[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CCO)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]O[5]C)(C[5]C[5]HH)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,1|H<1>,2|C<3>,2|C<4>}	112.1170	0.000	1	112.1170	0.000	1	112.1170	0.000	1	112.1170	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:2:4:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-2:C-4:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(CCCH)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(CCCH){3|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(SC[6a]OO){3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	110.7800	0.438	2	110.7800	0.192	2	110.7800	0.192	2	110.7800	0.192	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	3:4:3:	4:3:3:	C[5,5a]-3:N[5]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]O)	C[6a](C[5]C[5,5a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|O<1>,1|S<2>,3|H<1>,5|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]O){1|H<1>,1|N<2>,1|S<2>,5|C<3>}	C[6a](C[5]C[5,5a]N[5]H)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	112.4190	0.000	1	112.4190	0.000	1	112.4190	0.000	1	112.4190	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	3:4:4:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[5,6a]C)2(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CN[5a]HH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[5,6a]C)2(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CN[5a]HH){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<4>,2|H<1>,3|C<3>}	111.0640	0.000	1	111.0640	0.000	1	111.0640	0.000	1	111.0640	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:3:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]N[5]C)(H)	N[5](C[5]C[6a]N[5]H)(N[5]C[5])(CC[5a]H)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(N[5]C[5])(CC[5a]H){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	111.5280	0.000	1	111.5280	0.000	1	111.5280	0.000	1	111.5280	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|Pt<4>,1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Pt<4>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	112.5407	0.425	3	111.4444	2.596	8	111.4444	2.596	8	112.2233	2.606	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|Pt<4>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Pt<4>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	108.9715	0.384	2	111.4444	2.596	8	111.4444	2.596	8	112.2233	2.606	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|Pt<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Pt<4>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	111.9967	0.675	3	111.4444	2.596	8	111.4444	2.596	8	112.2233	2.606	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]B[5x3,4,9x5,6,6]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]B[5x3,4,9x5,6,6]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H){1|B<5>,1|C<4>,2|C<3>,2|H<1>,4|B<6>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|B<6>,1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|B<6>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	113.9477	0.651	4	113.9477	0.424	4	113.1134	1.318	7	112.2233	2.606	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|N<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	112.0010	0.263	3	112.0010	0.069	3	113.1134	1.318	7	112.2233	2.606	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:S[5]-2:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]S)(H)	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]S)(H){3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(S[5]C[5,6a])(SC[6a]OO){4|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2{1|S<2>,1|S<4>,2|H<1>,3|C<3>}	107.7220	0.000	1	107.7220	0.000	1	107.7220	0.000	1	107.7220	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:1:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]O)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(H)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]O)(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(H){1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|O<1>,3|C<3>,3|H<1>}	115.0790	0.000	1	115.0790	0.000	1	115.0790	0.000	1	114.1870	1.591	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:1:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:O-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]O)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(O)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]O)(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]N)(O){1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|O<1>,3|C<3>,3|H<1>}	113.2950	0.000	1	113.2950	0.000	1	113.2950	0.000	1	114.1870	1.591	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:1:	3:4:2:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[6a]-3:C[5]-4:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(H)	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)2(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a]){1|C<4>,2|C<3>,4|H<1>}	109.4920	0.000	1	109.4920	0.000	1	109.4920	0.000	1	109.4920	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:1:	3:4:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[6,6a]-3:C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6,6a]C[6a])(N[5]C[5]H)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(H)	C[6a](C[6,6a]C[6,6a]O[6])(C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6,6a]C[6a])(N[5]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(H){4|C<3>}	C[6a](C[6,6a]C[6,6a]O[6])(C[5]C[5,6a]N[5]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	109.8125	0.194	2	109.8125	0.038	2	109.8125	0.038	2	109.8125	0.038	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(H){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|C<3>,3|H<1>}	114.9360	0.000	1	114.9360	0.000	1	114.9360	0.000	1	114.9360	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:2:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:N-2:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]N)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(NC)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]N)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(NC){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	114.1277	0.711	3	114.1277	0.506	3	114.1277	0.506	3	114.1277	0.506	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	110.3340	0.000	1	110.3340	0.000	1	110.3340	0.000	1	110.3340	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]N)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]N){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	113.8720	0.758	6	113.8720	0.575	6	113.8720	0.575	6	113.4509	1.760	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)(H)	N[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)(H){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO){5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	110.5770	0.000	1	110.5770	0.000	1	110.5770	0.000	1	113.4509	1.760	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|O<2>,2|H<1>,4|C<3>}	113.7980	0.000	1	113.7980	0.000	1	113.7980	0.000	1	113.4509	1.760	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	3:4:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(N[5]C[6a]C[5])(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(N[5]C[6a]C[5])(H){1|O<1>,2|H<1>,7|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5,6a]N[5]H)(C[6a]C[6a]H){2|H<1>,7|C<3>}	114.2680	0.000	1	114.2680	0.000	1	114.2680	0.000	1	114.2680	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	C[5,5a]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:B[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]B[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,5a]C[6a]H)(B[5]N[5,5a]C[6a])(C[6a]C[6a]2)	C[6a](C[5]C[5,5a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]B[5])(C[6a]C[6a]2)(H){3|H<1>,7|C<3>}	N[5](C[5]C[5,5a]C[6a]H)(B[5]N[5,5a]C[6a])(C[6a]C[6a]2){2|C<4>,8|C<3>}	C[6a](C[5]C[5,5a]N[5]H)(C[6a]C[6a]H)2{1|B<3>,1|N<3>,2|H<1>,3|C<3>}	113.3990	0.000	1	113.3990	0.000	1	113.3990	0.000	1	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	C[5,5a]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]O)(C[6a]C[6a]2)	C[6a](C[5]C[5,5a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](C[5]C[5,5a]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|H<1>,4|C<3>}	112.9920	0.000	1	112.9920	0.000	1	112.9920	0.000	1	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:B[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6a]C[6a]H)(B[5]C[5,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]B[5])(C[6a]C[6a]2)(H){3|H<1>,7|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(B[5]C[5,6a]C[6a])(C[6a]C[6a]2){2|C<4>,8|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2{1|B<3>,2|H<1>,4|C<3>}	113.5083	1.334	3	113.5083	1.779	3	113.5083	1.779	3	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|O<1>,3|H<1>,6|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,5|C<3>}	111.4650	0.000	1	111.4650	0.000	1	112.9633	2.832	3	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]C)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|H<1>,1|O<1>,2|C<4>,6|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]C)2{2|H<1>,5|C<3>}	114.7840	0.000	1	114.7840	0.000	1	112.9633	2.832	3	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|H<1>,6|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|O<2>,5|C<3>}	112.6410	0.000	1	112.6410	0.000	1	112.9633	2.832	3	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5a]C[5a]N[5a])(C[5]C[5,6a]O)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5a]C[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5a]C[5a]N[5a])(C[5]C[5,6a]O){1|H<1>,1|N<2>,6|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	111.6430	0.000	1	111.6430	0.000	1	111.6430	0.000	1	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>}	114.6540	0.000	1	114.6540	0.000	1	114.8095	0.048	2	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|S<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(CCO){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|H<1>,3|C<3>}	114.9650	0.000	1	114.9650	0.000	1	114.8095	0.048	2	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|O<2>,2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	112.0810	0.397	2	112.0810	0.158	2	112.0810	0.158	2	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5]O)(H)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5]O)(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,4|C<3>,4|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	115.3880	0.000	1	115.3880	0.000	1	115.3880	0.000	1	113.3299	1.894	14	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CCHH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]C)(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<3>,2|H<1>,3|C<4>}	110.8420	0.000	1	110.8420	0.000	1	112.8002	4.706	6	112.7973	3.732	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H){2|C<4>,2|H<1>,3|C<3>}	112.8200	2.321	4	112.8200	5.388	4	112.8002	4.706	6	112.7973	3.732	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]N[5]C)(H)	N[5](C[5]C[6a]N[5]H)(C[5]N[5]O)(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]N[5]O)(CH3){3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	114.6790	0.000	1	114.6790	0.000	1	112.8002	4.706	6	112.7973	3.732	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H){1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	113.7340	0.000	1	113.7340	0.000	1	113.7340	0.000	1	112.7973	3.732	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<1>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	110.7870	0.059	2	110.7870	0.004	2	110.7870	0.004	2	112.7973	3.732	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]C)(H){4|H<1>,6|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<3>,2|H<1>,3|C<4>}	114.5810	0.000	1	114.5810	0.000	1	114.5810	0.000	1	112.7973	3.732	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])2(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])2(C[6a]C[6a]2)(H){6|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){2|F<1>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<4>,2|H<1>,3|C<3>}	114.0800	0.000	1	114.0800	0.000	1	114.0800	0.000	1	112.7973	3.732	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CC[6a]HH)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	112.6560	0.884	2	112.6560	0.781	2	112.7757	0.434	3	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CC[6a]HH)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]N[6a]N)(C[6a]N[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(H){1|H<1>,2|C<3>,2|O<1>,3|N<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]N[6a]N)(C[6a]N[6a]O){3|C<4>,4|C<3>}	113.0150	0.000	1	113.0150	0.000	1	112.7757	0.434	3	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|S<4>,2|H<1>,4|C<3>}	112.0370	0.000	1	112.0370	0.000	1	113.8029	1.122	8	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2{1|H<1>,1|O<2>,1|S<4>,4|C<3>}	114.3280	0.000	1	114.0551	0.715	7	113.8029	1.122	8	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|H<1>,4|C<3>}	114.0097	0.917	6	114.0551	0.715	7	113.8029	1.122	8	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	113.4980	0.000	1	113.4980	0.000	1	113.5253	1.905	6	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	115.9190	0.000	1	115.9190	0.000	1	113.5253	1.905	6	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH){3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	113.9240	0.000	1	113.9240	0.000	1	113.5253	1.905	6	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[6a]HH){3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	113.0085	0.319	2	113.0085	0.102	2	113.5253	1.905	6	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]S[5]C)(N[5]C[5]C)(H){1|N<2>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(CC[6a]HH){3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<2>,2|H<1>,3|C<3>}	111.7940	0.000	1	111.7940	0.000	1	113.5253	1.905	6	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|Br<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|S<4>,2|H<1>,4|C<3>}	110.6470	0.000	1	110.6470	0.000	1	110.6470	0.000	1	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[6a]-3:N[5]-3:S[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5]O)(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCHH)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5]O)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCHH){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|O<1>,2|C<3>,2|C<4>,2|H<1>}	115.2270	0.000	1	115.2270	0.000	1	115.2270	0.000	1	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[6]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[6]C[6]N[6])(C[5]C[5]CH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]H)(H){1|N<3>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6]C[6]N[6])(C[5]C[5]CH){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	112.2020	0.000	1	112.2020	0.000	1	112.2020	0.000	1	113.3989	1.745	20	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H){2|C<4>,2|H<1>,3|C<3>}	113.3987	0.967	3	113.3987	0.935	3	113.3987	0.935	3	112.8058	2.029	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H){2|C<4>,2|H<1>,3|C<3>}	111.0270	0.000	1	111.0270	0.000	1	111.0270	0.000	1	112.8058	2.029	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	4:3:3:	C[5,6]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	112.9350	0.000	1	112.9350	0.000	1	112.9350	0.000	1	112.5288	0.212	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CC)(H)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CC)(H){4|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	112.8270	0.000	1	112.8270	0.000	1	112.8270	0.000	1	112.5288	0.212	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]C)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]C)(H){2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	112.1765	0.366	2	112.1765	0.134	2	112.1765	0.134	2	112.5288	0.212	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	3:4:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S-4:N[5]-2:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]N[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]N[5]S)(H){1|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H){1|N<2>,1|S<4>,2|H<1>,5|C<3>}	108.2970	0.000	1	108.2970	0.000	1	108.2970	0.000	1	108.2970	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){1|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	107.7360	0.000	1	107.7360	0.000	1	107.7360	0.000	1	109.5925	1.916	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,2|H<1>,3|C<3>}	110.1770	0.000	1	110.5820	0.328	2	110.5820	0.328	2	109.5925	1.916	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,2|H<1>,3|C<3>}	110.9870	0.000	1	110.5820	0.328	2	110.5820	0.328	2	109.5925	1.916	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]S)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|S<4>,2|C<3>,2|H<1>}	109.4700	0.000	1	109.4700	0.000	1	109.4700	0.000	1	109.5925	1.916	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,1|S<4>,3|H<1>,7|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	111.0600	0.000	1	111.0600	0.000	1	111.0600	0.000	1	114.2602	4.556	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<1>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|O<1>,1|S<4>,2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	115.3135	0.101	2	115.3135	0.010	2	115.3270	0.006	3	114.2602	4.556	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)(H)	N[5](C[5]C[5a]C[6a]N[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)(H){2|H<1>,7|C<3>}	N[5](C[5]C[5a]C[6a]N[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,9|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	115.3540	0.000	1	115.3540	0.000	1	115.3270	0.006	3	114.2602	4.556	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	3:4:2:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[6a]-3:C[5]-4:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C[6a])(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C[6a])(N[5]C[5,5]H)(H){1|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,1|O<1>,3|H<1>,7|C<3>}	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a]){2|C<3>,2|C<4>,3|H<1>}	114.3280	0.000	1	114.3280	0.000	1	114.3280	0.000	1	114.3280	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	3:4:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]C[5]C)(H){1|O<2>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]O){2|C<4>,2|H<1>,5|C<3>}	114.2720	0.000	1	114.2720	0.000	1	114.2720	0.000	1	114.3785	0.023	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	3:4:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[6a](C[6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|H<1>,5|C<3>}	114.4850	0.000	1	114.4850	0.000	1	114.4850	0.000	1	114.3785	0.023	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,8|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|H<1>,4|C<3>}	109.6250	0.000	1	109.6250	0.000	1	109.6250	0.000	1	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	112.6220	0.000	1	112.6220	0.000	1	113.7510	1.172	4	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<1>,2|C<3>,2|C<4>,2|H<1>}	114.6630	0.308	2	114.6630	0.095	2	113.7510	1.172	4	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CClO){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	113.0560	0.000	1	113.0560	0.000	1	113.7510	1.172	4	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[3,5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[3,5]C[6a]H)(C[5]N[3,5]C[6a]H)(C[6a]C[6a]2)	C[6a](C[5]N[3,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){5|H<1>,6|C<3>}	N[5](C[5]C[3,5]C[6a]H)(C[5]N[3,5]C[6a]H)(C[6a]C[6a]2){1|C<4>,1|H<1>,1|O<2>,7|C<3>}	C[6a](C[5]N[3,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|H<1>,3|C<4>}	115.2060	0.000	1	115.2060	0.000	1	115.2060	0.000	1	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[5]-3:C[6a]-3:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]2)(H)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]H)(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,5|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	114.4250	0.000	1	114.4250	0.000	1	114.4250	0.000	1	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|Br<1>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	113.8490	0.000	1	113.8490	0.000	1	112.8213	3.464	11	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|O<2>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|H<1>,4|C<3>}	110.3223	0.592	3	110.3223	0.350	3	112.8213	3.464	11	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){3|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	113.5060	0.230	3	113.4460	0.050	4	112.8213	3.464	11	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){4|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|O<2>,2|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	113.2660	0.000	1	113.4460	0.050	4	112.8213	3.464	11	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]H)(H){1|O<2>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|O<2>,2|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,3|C<3>,3|H<1>}	111.9580	0.000	1	111.9580	0.000	1	112.8213	3.464	11	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]O)(H){1|S<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|O<1>,1|S<4>,2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	115.2380	0.109	2	115.2380	0.012	2	112.8213	3.464	11	113.0719	3.468	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,6a]C[6a]H)2(SC[6a]OO)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){4|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C[6a]H)2(SC[6a]OO){6|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,3|C<3>}	114.9035	1.381	2	114.9035	1.907	2	114.9035	1.907	2	114.3100	1.356	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,3|C<3>}	113.2430	0.000	1	113.2900	0.004	2	113.9143	1.172	3	114.3100	1.356	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,2|H<1>}	113.3370	0.000	1	113.2900	0.004	2	113.9143	1.172	3	114.3100	1.356	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|C<3>,3|H<1>}	115.1630	0.000	1	115.1630	0.000	1	113.9143	1.172	3	114.3100	1.356	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:1:	6:4:3:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	B[5x3,4,9x5,6,6]-6:C[5]-4:C[5]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]B[5x3,4,9x5,6,6]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4B[4x3,4x5,4x6])(C[5]C[6a]N[5]H)(C[5]O[5]C)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]B[5x3,4,9x5,6,6]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H){1|B<5>,1|C<4>,2|C<3>,2|H<1>,4|B<6>}	N[5](B[5x3,4,9x5,6,6]B[5x3,4,9x5,6,6]4B[4x3,4x5,4x6])(C[5]C[6a]N[5]H)(C[5]O[5]C){1|B<5>,1|C<4>,2|C<3>,3|B<6>,5|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|B<6>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	110.8730	0.827	4	110.8730	0.684	4	110.8730	0.684	4	110.8730	0.684	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	3:4:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,1|O<2>,2|H<1>,6|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O){1|H<1>,1|N<2>,6|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,5|C<3>}	111.6250	0.000	1	111.6250	0.000	1	111.6250	0.000	1	111.6250	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	3:4:4:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(C[6a]C[6a]2)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(C[6a]C[6a]2)(OH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3){1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|H<1>,3|C<3>}	111.9930	0.000	1	111.9930	0.000	1	111.9930	0.000	1	111.9930	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:2:4:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:N[5]-2:	C[5]-4:O[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]O[5]C)(N[5]C[5])	N[5](C[5]C[6a]2N[5])(O[5]C[5])(CH3)	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(N[5]O[5]C)(N[5]C[5]){1|N<3>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2N[5])(O[5]C[5])(CH3){1|N<3>,4|C<3>}	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,4|C<3>}	110.2575	1.339	4	110.2575	1.793	4	110.2575	1.793	4	110.2575	1.793	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:1:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(CC)	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(H)	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(CC){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(H){4|C<3>}	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2{3|H<1>,4|C<3>}	112.4750	0.000	1	112.4750	0.000	1	112.4750	0.000	1	112.0256	0.826	10	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:1:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H){4|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2{1|S<4>,2|H<1>,4|C<3>}	112.0637	1.216	3	111.9151	0.992	8	111.9151	0.992	8	112.0256	0.826	10	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:1:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H){4|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2{3|H<1>,4|C<3>}	111.8260	0.985	5	111.9151	0.992	8	111.9151	0.992	8	112.0256	0.826	10	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]H)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]H)(OH){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{3|C<3>,4|H<1>}	112.4600	0.000	1	112.4600	0.000	1	112.4600	0.000	1	112.0256	0.826	10	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(OH){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>}	111.1210	0.000	1	111.1210	0.000	1	111.1210	0.000	1	111.1210	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|Br<1>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]Br)(C[6a]C[6a]H){2|H<1>,5|C<3>}	112.6870	0.000	1	112.6870	0.000	1	112.1428	0.132	4	111.4626	1.235	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	111.9690	0.031	2	111.9613	0.001	3	112.1428	0.132	4	111.4626	1.235	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,3|H<1>,6|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	111.9460	0.000	1	111.9613	0.001	3	112.1428	0.132	4	111.4626	1.235	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(OH){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{2|H<1>,5|C<3>}	109.3500	0.000	1	109.3500	0.000	1	109.3500	0.000	1	111.4626	1.235	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:N[5]-3:N[5]-3:Ge-2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(GeF)	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[6a](C[5]N[5]2Ge)(C[6a]C[6a]F)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(GeF){2|C<3>,2|F<1>,2|H<1>}	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	C[6a](C[5]N[5]2Ge)(C[6a]C[6a]F)2{1|N<2>,2|F<1>,4|C<3>}	110.6510	0.000	1	110.6510	0.000	1	110.6510	0.000	1	111.4626	1.235	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:N[5]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]S)(O[5]C[5])	N[5](C[5]C[6a]N[5]O[5])(C[5]C[5]O)2	C[6a](C[5]N[5]2O[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]S)(O[5]C[5]){2|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]O[5])(C[5]C[5]O)2{1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[6a](C[5]N[5]2O[5])(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,4|C<3>}	111.6660	0.000	1	111.6660	0.000	1	111.6660	0.000	1	111.4626	1.235	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:4:	3:4:3:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:S-4:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]Br)(N[5]C[5]S)(OC)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]O)(C[6a]C[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]Br)(N[5]C[5]S)(OC){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]O)(C[6a]C[6a]H){1|Br<1>,1|S<4>,2|H<1>,5|C<3>}	113.5320	0.000	1	113.5320	0.000	1	113.5320	0.000	1	113.5320	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCCH)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCCH){4|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	114.9590	0.000	1	114.9590	0.000	1	111.6458	3.271	6	111.5660	2.372	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCHH)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCHH){4|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|N<3>,4|C<3>}	110.3740	0.000	1	110.3740	0.000	1	111.6458	3.271	6	111.5660	2.372	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|Br<1>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|C<4>,2|H<1>,4|C<3>}	111.7770	0.000	1	111.7770	0.000	1	111.6458	3.271	6	111.5660	2.372	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	111.4920	0.470	2	110.9217	1.086	3	111.6458	3.271	6	111.5660	2.372	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	109.7810	0.000	1	110.9217	1.086	3	111.6458	3.271	6	111.5660	2.372	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO)	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(OH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	C[6a](C[5]C[5,6a]N[5]O)(C[6a]C[6a]H)2{1|S<4>,2|H<1>,4|C<3>}	111.1120	0.000	1	111.1120	0.000	1	111.1120	0.000	1	111.5660	2.372	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(OH){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	111.5410	0.000	1	111.5410	0.000	1	111.5410	0.000	1	111.5660	2.372	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:2:	4:4:2:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:N[5]-2:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]O[5]C)(N[5]C[5])	N[5](C[5]C[6a]2N[5])(CC[6a]HH)(O[5]C[5])	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(N[5]O[5]C)(N[5]C[5]){1|N<3>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2N[5])(CC[6a]HH)(O[5]C[5]){1|N<3>,4|C<3>}	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,4|C<3>}	110.0330	1.109	4	110.0330	1.230	4	110.0330	1.230	4	110.0330	1.230	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	3:4:1:	4:3:3:	C[5a]-3:C[5]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(H)	C[6a](C[5]C[5a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(H){1|H<1>,1|O<1>,6|C<3>}	C[6a](C[5]C[5a]C[5]N[5])(C[6a]C[6a]H)2{1|O<1>,3|H<1>,5|C<3>}	110.7690	0.454	2	110.7690	0.206	2	111.1943	0.646	3	111.1943	0.646	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	3:4:1:	4:3:3:	C[5a]-3:C[5]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(H)	C[6a](C[5]C[5a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2){3|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C[6a](C[5]C[5a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	112.0450	0.000	1	112.0450	0.000	1	111.1943	0.646	3	111.1943	0.646	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	3:4:3:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(CC[6a]O)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)2{4|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2C[5])(CC[6a]O){1|H<1>,1|O<1>,6|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|O<1>,2|H<1>,6|C<3>}	111.1835	1.162	2	111.1835	1.350	2	111.1835	1.350	2	111.5872	3.286	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	3:4:3:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO)	C[6a](C[5]C[5]N[5]N)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5]C[5]N[5]N)(C[6a]C[6a]H)2{1|O<1>,2|H<1>,4|C<3>}	113.9730	0.000	1	113.9730	0.000	1	111.9910	7.857	2	111.5872	3.286	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	3:4:3:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO)	C[6a](C[5]C[5]N[5]N)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(NCN){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(CCO){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5]C[5]N[5]N)(C[6a]C[6a]H)2{1|O<1>,2|H<1>,4|C<3>}	110.0090	0.000	1	110.0090	0.000	1	111.9910	7.857	2	111.5872	3.286	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	3:4:4:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[6a]HH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[6a]HH){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	113.8920	0.000	1	113.8920	0.000	1	113.8920	0.000	1	112.4795	3.990	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	3:4:4:	4:3:3:	C[5a]-3:C[5]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(CCHH)	C[6a](C[5]C[5a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2){1|N<3>,2|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[6a]C[5])(CCHH){1|H<1>,1|O<1>,6|C<3>}	C[6a](C[5]C[5a]C[5]N[5])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,5|C<3>}	111.0670	0.000	1	111.0670	0.000	1	111.0670	0.000	1	112.4795	3.990	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:2:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]N[5]H)(CC[6a]O)	N[5](C[5]C[6a]C[5]C)(N[5]C[5])(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]N[5]H)(CC[6a]O){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(N[5]C[5])(H){1|O<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<2>,1|O<1>,2|C<3>,3|H<1>}	115.4080	0.000	1	115.4080	0.000	1	115.4080	0.000	1	115.4080	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[5,5a]-3:C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)(COO)	N[5](C[5]C[5,5a]C[6a]C)(C[5]N[5,5a]O)(H)	C[6a](C[5]C[5,5a]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)(COO){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5a]C[6a]C)(C[5]N[5,5a]O)(H){4|C<3>}	C[6a](C[5]C[5,5a]N[5]C)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,3|H<1>}	110.8540	0.000	1	110.8540	0.000	1	110.8540	0.000	1	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[5,6a]-3:N[5a]-3:C[6a]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)	N[5](C[5]C[5,6a]C[6a]N[5a])(C[5]C[5,6a]O)(H)	C[6a](C[5]C[5,6a]N[5a]N[5])(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H){1|O<1>,4|H<1>,7|C<3>}	N[5](C[5]C[5,6a]C[6a]N[5a])(C[5]C[5,6a]O)(H){6|C<3>}	C[6a](C[5]C[5,6a]N[5a]N[5])(C[6a]C[6a]H)2{3|H<1>,6|C<3>}	112.6330	0.000	1	112.6330	0.000	1	112.6330	0.000	1	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)(COO){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(H){1|O<1>,5|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	113.1100	0.000	1	113.1100	0.000	1	113.7815	0.902	2	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(COO){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|C<3>,3|H<1>}	114.4530	0.000	1	114.4530	0.000	1	113.7815	0.902	2	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]N)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]N)(N[5]C[5]H){1|O<1>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<2>,5|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<2>,1|N<3>,3|H<1>,4|C<3>}	110.4835	1.979	2	110.4835	3.917	2	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]N)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|Cu<4>,1|N<2>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]N)(H){1|Cu<4>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	111.2606	1.412	14	111.3587	2.183	16	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]N)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|Ni<4>,1|N<2>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]N)(H){1|Ni<4>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	112.0455	2.396	2	111.3587	2.183	16	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|C<4>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	111.3912	1.415	16	111.5484	2.043	42	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|Co<6>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|Co<6>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	111.2228	2.152	8	111.5484	2.043	42	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|Cu<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|Cu<4>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	111.8383	1.567	6	111.5484	2.043	42	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|N<2>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<2>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	111.1827	0.859	4	111.5484	2.043	42	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<3>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	112.1683	0.281	4	111.5484	2.043	42	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|Zn<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|Zn<4>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	112.1390	0.672	4	111.5484	2.043	42	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|C<4>,1|S<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H){1|C<4>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	111.8875	3.044	2	111.1838	3.980	6	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|S<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H){1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<2>,1|O<1>,3|H<1>,4|C<3>}	110.9820	2.636	2	111.1838	3.980	6	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|S<1>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]S)(H){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	110.6820	1.452	2	111.1838	3.980	6	111.4370	2.202	66	111.5127	2.267	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[6a]-3:N[5]-3:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)2(N[5]C[5]Pd)	N[5](C[5]C[6a]2N[5])(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)2(N[5]C[5]Pd){1|C<4>,4|H<1>,6|C<3>}	N[5](C[5]C[6a]2N[5])(C[6a]C[6a]2)(O[5]C[5]){1|Pd<4>,1|C<4>,2|H<1>,6|C<3>}	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2{1|Pd<4>,1|O<2>,2|H<1>,5|C<3>}	110.0505	1.892	2	110.0505	3.578	2	109.8500	6.822	6	109.8500	6.822	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[6a]-3:N[5]-3:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)2(N[5]C[5]Pt)	N[5](C[5]C[6a]2N[5])(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)2(N[5]C[5]Pt){1|C<4>,4|H<1>,6|C<3>}	N[5](C[5]C[6a]2N[5])(C[6a]C[6a]2)(O[5]C[5]){1|Pt<4>,1|C<4>,2|H<1>,6|C<3>}	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2{1|Pt<4>,1|O<2>,2|H<1>,5|C<3>}	110.3765	2.007	2	109.7498	10.137	4	109.8500	6.822	6	109.8500	6.822	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[6a]-3:N[5]-3:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)2(N[5]C[5]Pt)	N[5](C[5]C[6a]2N[5])(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)2(N[5]C[5]Pt){1|N<3>,4|H<1>,6|C<3>}	N[5](C[5]C[6a]2N[5])(C[6a]C[6a]2)(O[5]C[5]){1|Pt<4>,1|N<3>,2|H<1>,6|C<3>}	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2{1|Pt<4>,1|O<2>,2|H<1>,5|C<3>}	109.1230	4.981	2	109.7498	10.137	4	109.8500	6.822	6	109.8500	6.822	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:C[6a]-3:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)2	N[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]Cu)(C[6a]C[6a]2)	C[6a](C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)2{1|Cu<3>,5|H<1>,8|C<3>}	N[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]Cu)(C[6a]C[6a]2){2|C<4>,8|C<3>}	C[6a](C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]H)2{2|H<1>,7|C<3>}	111.1935	0.650	2	111.1935	0.422	2	111.1935	0.422	2	111.4388	4.314	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5a]-3:N[5]-3:C[6a]-3:N[5]-3:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5a]C[5a]O[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)	N[5](C[5]C[5a]C[6a]N[5])(N[5]C[5]C)(COO)	C[6a](C[5]C[5a]N[5]2)(C[6a]C[6a]H)2	C[5](C[5a]C[5a]O[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C){4|H<1>,8|C<3>}	N[5](C[5]C[5a]C[6a]N[5])(N[5]C[5]C)(COO){1|H<1>,1|O<2>,5|C<3>}	C[6a](C[5]C[5a]N[5]2)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>,4|C<3>}	109.6080	0.000	1	109.6080	0.000	1	109.6080	0.000	1	111.4388	4.314	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	N[5,5]-3:N[5]-3:C[6a]-3:C[6a]-3:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]N[5,5])(N[5]C[6a]C[5])(C[6a]C[6a]2)2	N[5](C[5]N[5,5]C[6a]2)(C[5]N[5,5]O)(C[6a]C[6a]2)	C[6a](C[5]N[5,5]C[6a]N[5])(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]N[5,5])(N[5]C[6a]C[5])(C[6a]C[6a]2)2{10|C<3>,1|O<1>,4|H<1>}	N[5](C[5]N[5,5]C[6a]2)(C[5]N[5,5]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,7|C<3>}	C[6a](C[5]N[5,5]C[6a]N[5])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,5|C<3>}	112.5995	3.266	2	112.5995	10.668	2	112.5995	10.668	2	111.4388	4.314	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(CCH)	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(CCHH)	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(CCH){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(CCHH){4|C<3>}	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	109.3600	0.000	1	109.3600	0.000	1	109.3600	0.000	1	111.2646	2.983	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:4:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]C)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(CCHH)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]C){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(CCHH){1|C<4>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	111.0520	1.714	2	111.0520	2.938	2	111.0520	2.938	2	111.2646	2.983	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:4:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:C[5]-3:	C[5]-4:C[5]-3:Si-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]C[5]Si)(C[5]N[5]O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(SiC3)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(N[5]C[5]Si)(C[5]N[5]O){1|Si<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(SiC3){1|Si<4>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|Si<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	112.4295	1.600	2	112.4295	2.561	2	112.4295	2.561	2	111.2646	2.983	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:1:	4:3:3:	C[5]-3:C[6a]-3:C[6a]-3:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)2(N[5]S[5]H)	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)2(N[5]S[5]H){2|O<1>,4|H<1>,6|C<3>}	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H){5|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<2>,1|S<4>,3|H<1>,4|C<3>}	108.5490	0.661	4	108.5490	0.437	4	108.5490	0.437	4	108.8334	0.884	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:1:	4:3:3:	C[6a]-3:C[5]-3:C[6]-3:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(C[6]C[6]2)(N[5]S[5]H)	N[5](C[5]C[6a]C[5]C[6])(S[5]N[5]OO)(H)	C[6a](C[5]C[5]C[6]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(C[6]C[6]2)(N[5]S[5]H){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C[6])(S[5]N[5]OO)(H){1|C<2>,1|C<4>,1|O<1>,3|C<3>}	C[6a](C[5]C[5]C[6]N[5])(C[6a]C[6a]H)2{1|C<2>,1|N<3>,1|O<1>,1|S<4>,2|C<3>,3|H<1>}	108.0520	0.000	1	108.0520	0.000	1	108.0520	0.000	1	108.8334	0.884	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]S[5]H)	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]S[5]H){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(S[5]N[5]OO)(H){1|C<4>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,1|S<4>,3|C<3>,3|H<1>}	109.7930	1.105	2	109.7930	1.220	2	109.7930	1.220	2	108.8334	0.884	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:3:	4:3:3:	C[5a]-3:N[5]-3:C[6a]-3:N[5]-3:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5a]C[5a]O[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C)	N[5](C[5]C[5a]C[6a]N[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5a]N[5]2)(C[6a]C[6a]H)2	C[5](C[5a]C[5a]O[5a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]N[5]C){4|H<1>,8|C<3>}	N[5](C[5]C[5a]C[6a]N[5])(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,9|C<3>}	C[6a](C[5]C[5a]N[5]2)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>,4|C<3>}	113.4030	0.000	1	113.4030	0.000	1	113.4030	0.000	1	114.6413	2.042	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO){1|Cl<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|C<4>,2|H<1>,3|C<3>}	116.2050	0.000	1	116.2050	0.000	1	115.2605	1.784	2	114.6413	2.042	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,3|C<3>}	114.3160	0.000	1	114.3160	0.000	1	115.2605	1.784	2	114.6413	2.042	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C[5]-4:S[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO)	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH)	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO){1|F<1>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH){4|C<3>}	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,3|C<3>}	111.4480	0.000	1	111.4480	0.000	1	111.4480	0.000	1	111.4480	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	3:4:1:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,3|H<1>}	112.9630	0.000	1	112.9630	0.000	1	113.3028	0.745	4	112.8873	1.418	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	3:4:1:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	113.0775	1.180	2	113.0775	1.393	2	113.3028	0.745	4	112.8873	1.418	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	3:4:1:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CHHN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CHHN){1|Br<1>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|O<1>,3|C<3>,3|H<1>}	114.0930	0.000	1	114.0930	0.000	1	113.3028	0.745	4	112.8873	1.418	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	3:4:1:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[5]C[5]2H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]2)(H)	C[6a](C[5]C[5]2N[5])(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[5]C[5]2H){1|O<1>,4|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]2)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[6a](C[5]C[5]2N[5])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,4|C<3>,4|H<1>}	113.9550	0.000	1	113.9550	0.000	1	113.9550	0.000	1	112.8873	1.418	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	3:4:1:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:C[6]-4:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[6]C[6]2H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C[6])(H)	C[6a](C[5]C[5]C[6]N[5])(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[6]C[6]2H){1|O<1>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C[6])(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C[6a](C[5]C[5]C[6]N[5])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,4|C<3>,4|H<1>}	111.5225	0.846	2	111.5225	0.716	2	111.5225	0.716	2	112.8873	1.418	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	3:4:4:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]CH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CH3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]CH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CH3){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,3|C<3>}	110.5820	0.000	1	110.5820	0.000	1	110.5820	0.000	1	110.5820	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:1:	4:3:2:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(C[5]N[5]O)(N[5]C[5]H)(CH3){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	111.0470	0.000	1	111.0470	0.000	1	111.0470	0.000	1	111.0470	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:1:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(CH3)	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(H)	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(CH3){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(H){4|C<3>}	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2{3|H<1>,4|C<3>}	109.8470	0.000	1	109.8470	0.000	1	109.8470	0.000	1	112.0490	1.030	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|C<3>,3|H<1>}	112.0290	0.000	1	112.5348	0.306	8	112.2692	0.552	10	112.0490	1.030	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|N<2>,1|N<3>,1|O<1>,3|H<1>}	112.0960	0.000	1	112.5348	0.306	8	112.2692	0.552	10	112.0490	1.030	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|Br<1>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	112.4150	0.000	1	112.5348	0.306	8	112.2692	0.552	10	112.0490	1.030	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|Cl<1>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	113.0720	0.000	1	112.5348	0.306	8	112.2692	0.552	10	112.0490	1.030	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(CH3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|C<3>,3|H<1>}	112.6665	0.664	4	112.5348	0.306	8	112.2692	0.552	10	112.0490	1.030	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5]H)(CC[6a]HN)	N[5](C[5]C[6a]C[5]C)(C[5]S[5]O)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5]H)(CC[6a]HN){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]S[5]O)(H){1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<1>,1|S<2>,2|C<3>,3|H<1>}	111.2070	0.071	2	111.2070	0.005	2	112.2692	0.552	10	112.0490	1.030	11	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:2:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C[5]-4:C[6a]-3:N[5]-2:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){1|N<2>,2|H<1>,4|C<3>}	112.6665	0.595	2	112.6665	0.354	2	111.4597	2.151	4	111.4597	2.151	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:2:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C[5]-4:C[6a]-3:N[5]-2:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){1|N<2>,2|H<1>,4|C<3>}	110.2530	0.525	2	110.2530	0.275	2	111.4597	2.151	4	111.4597	2.151	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(OPt)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(CH3){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(OPt){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,3|H<1>}	110.1690	0.000	1	110.1690	0.000	1	110.1690	0.000	1	110.4230	0.584	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)2(C[5]C[5]HH)	N[5](C[5]C[6a]2C[5])(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)2(C[5]C[5]HH){4|H<1>,7|C<3>}	N[5](C[5]C[6a]2C[5])(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,7|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<2>,4|H<1>,5|C<3>}	110.5500	1.035	2	110.5500	1.072	2	110.5500	1.072	2	110.4230	0.584	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:3:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C[5]-4:C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH)	N[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2){1|H<1>,1|N<3>,7|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){1|N<2>,2|H<1>,4|C<3>}	110.0520	0.000	1	110.0520	0.000	1	110.0520	0.000	1	109.6355	0.347	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:3:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C[5]-4:C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C){1|H<1>,1|N<2>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){1|N<2>,2|H<1>,4|C<3>}	109.2190	0.000	1	109.2190	0.000	1	109.2190	0.000	1	109.6355	0.347	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:N-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]N)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(NCH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]N)(CH3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<1>,2|C<3>,2|H<1>,2|N<3>}	111.3920	0.463	3	111.3920	0.214	3	111.3920	0.214	3	111.1188	1.205	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:C-4:	C[5]-4:C[6a]-3:S[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]S[5])(C[6a]C[6a]2)(C[5]N[5]O)(CH3)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(S[5]N[5]O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[6a]S[5])(C[6a]C[6a]2)(C[5]N[5]O)(CH3){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(S[5]N[5]O){1|O<2>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<2>,1|O<2>,1|S<3>,2|C<3>,2|H<1>}	113.3180	0.000	1	113.3180	0.000	1	113.3180	0.000	1	111.1188	1.205	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)2(C[5]N[5]HH)	N[5](C[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]N[5]H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)2(C[5]N[5]HH){5|H<1>,7|C<3>}	N[5](C[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]N[5]H){2|C<4>,2|H<1>,7|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,4|H<1>,5|C<3>}	110.3640	0.471	4	110.3640	0.222	4	110.3640	0.222	4	111.1188	1.205	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(CH3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){2|C<4>,2|H<1>,3|C<3>}	110.7835	0.247	2	110.7835	0.061	2	110.7835	0.061	2	110.7835	0.061	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	3:4:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[6a](C[6a]C[6a]C[5])(C[5]C[5]N[5]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]C[5])(C[5]C[5]N[5]C)(C[6a]C[6a]H){1|N<2>,2|C<4>,2|H<1>,2|N<3>,3|C<3>}	111.3280	0.000	1	111.3280	0.000	1	111.3280	0.000	1	111.3280	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(CCCH)	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(CH3)	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(CCCH){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(CH3){4|C<3>}	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	109.6090	0.127	2	109.6090	0.016	2	109.6090	0.016	2	111.3791	1.697	24	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	110.8104	1.092	8	110.6697	1.221	9	111.5151	1.809	18	111.3791	1.697	24	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	109.5440	0.000	1	110.6697	1.221	9	111.5151	1.809	18	111.3791	1.697	24	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	111.9622	1.016	5	111.9622	1.033	5	111.5151	1.809	18	111.3791	1.697	24	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	111.6080	0.000	1	111.6080	0.000	1	111.5151	1.809	18	111.3791	1.697	24	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCCH)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCCH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	113.2753	0.247	3	113.2753	0.061	3	111.5151	1.809	18	111.3791	1.697	24	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]S)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]S)(CH3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	111.6520	0.675	4	111.6520	0.456	4	111.6520	0.456	4	111.3791	1.697	24	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:1:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]H)2(CF3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(C[5]N[5]2C)	C[5](C[6a]C[6a]2)(N[5]C[5]H)2(CF3){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(C[5]N[5]2C){2|C<4>,2|H<1>,3|C<3>}	112.0757	1.557	6	112.0757	2.426	6	112.0757	2.426	6	112.0757	2.426	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:1:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-4:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]H)(CCHH)	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H)	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]H)(CCHH){2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H){4|C<3>}	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2{1|S<4>,3|C<3>,3|H<1>}	110.4310	0.000	1	110.4310	0.000	1	110.4310	0.000	1	109.7677	6.133	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:1:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:C[5]-4:	C[5]-4:P[5,5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]P[5,5]H)(C[5]N[5]CH)	N[5](C[5]C[6a]2C[5])(P[5,5]N[5]3)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(N[5]P[5,5]H)(C[5]N[5]CH){1|C<4>,2|N<3>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(P[5,5]N[5]3)(H){2|H<1>,4|C<3>,5|C<4>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|P<4>,3|C<3>,4|H<1>}	109.4360	3.407	2	109.4360	11.607	2	109.4360	11.607	2	109.7677	6.133	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:3:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(CH3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(CCH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]CH)(CCH){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){2|C<4>,2|H<1>,3|C<3>}	108.7430	0.356	2	108.7430	0.127	2	108.7430	0.127	2	108.7430	0.127	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	3:4:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5a]-3:C[5]-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5](N[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|N<2>,1|S<2>,2|C<3>,2|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|N<2>,1|O<2>,3|C<3>,3|H<1>}	112.5740	0.000	1	112.5740	0.000	1	112.4689	0.636	17	112.4689	0.636	17	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	3:4:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5a]-3:C[5]-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5]){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	112.4624	0.823	16	112.4624	0.677	16	112.4689	0.636	17	112.4689	0.636	17	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	3:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[5a]C[5a]N[5a])(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|N<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5a]C[5a]N[5a])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|N<2>,1|N<3>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	114.2000	0.000	1	114.2000	0.000	1	114.2000	0.000	1	114.2000	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	3:3:4:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[6a,6a]-3:C[6a,6a]-3:C[5]-4:	C[5](C[6a]C[6a,6a]2)(N[5]C[6a]N[5])(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5]C[5]N[5]H)	C[5](C[6a]C[6a,6a]2)(N[5]C[6a]N[5])(C[5]C[5]HH)(H){7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5]C[5]N[5]H){1|N<2>,4|H<1>,7|C<3>}	114.0950	0.000	1	114.0950	0.000	1	114.0950	0.000	1	113.4850	0.744	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	3:3:4:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[6a,6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a,6a]C[6a])(N[5]C[6a]N[5])(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(C[5]C[5]N[5]H)	C[5](C[6a]C[6a,6a]C[6a])(N[5]C[6a]N[5])(C[5]C[5]HH)(H){1|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(C[5]C[5]N[5]H){1|N<2>,3|H<1>,6|C<3>}	112.8750	0.000	1	112.8750	0.000	1	112.8750	0.000	1	113.4850	0.744	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	3:4:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[6a]C[6a,6a]H)(C[5]C[5]N[5]H)(C[6a]N[6a]O)	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,5|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[5]C[5]N[5]H)(C[6a]N[6a]O){1|N<2>,2|H<1>,4|C<3>}	112.5710	0.000	1	112.5710	0.000	1	112.5710	0.000	1	112.5710	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S[5])(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S[5])(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|N<2>,4|H<1>}	111.5140	0.000	1	111.5140	0.000	1	111.5140	0.000	1	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,3|C<3>,3|H<1>}	112.2700	0.000	1	112.2700	0.000	1	112.5908	0.473	37	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|Cl<1>,1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>}	112.2493	0.389	3	112.2493	0.152	3	112.5908	0.473	37	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	113.4050	0.776	2	112.6711	0.481	29	112.5908	0.473	37	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|O<2>,3|C<3>,3|H<1>}	113.1103	1.105	3	112.6711	0.481	29	112.5908	0.473	37	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	112.5595	0.619	23	112.6711	0.481	29	112.5908	0.473	37	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){4|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	112.4520	0.000	1	112.6711	0.481	29	112.5908	0.473	37	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]N[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|H<1>,2|N<2>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]N[6a]2)(N[5]C[5]){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>}	111.7660	0.000	1	111.7660	0.000	1	112.5908	0.473	37	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]N[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|H<1>,2|N<2>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]N[6a]2)(N[5]C[5]){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	112.5377	0.986	3	112.5377	0.972	3	112.5908	0.473	37	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	112.3930	0.000	1	112.3930	0.000	1	112.1563	4.716	3	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){1|O<2>,4|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	109.8760	0.000	1	109.8760	0.000	1	112.1563	4.716	3	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HS)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HS)(H){1|S<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){2|S<4>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|S<4>,2|C<3>,3|H<1>}	114.2000	0.000	1	114.2000	0.000	1	112.1563	4.716	3	112.5327	0.701	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:2:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[6a]C[5])(C[5]C[5]HN)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[6a]C[5])(C[5]C[5]HN)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|N<2>,1|N<3>,3|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	112.8930	0.000	1	112.8930	0.000	1	112.8930	0.000	1	112.8930	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(C[6]C[6]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(C[6]C[6]2){2|C<4>,3|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	114.1020	0.000	1	113.3925	1.007	2	113.3925	1.007	2	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(C[6]C[6]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(C[6]C[6]2){1|Br<1>,1|C<4>,3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	112.6830	0.000	1	113.3925	1.007	2	113.3925	1.007	2	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(C[6a]C[6a]2){1|O<2>,3|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{4|C<3>,4|H<1>}	110.1060	0.000	1	110.1060	0.000	1	110.1060	0.000	1	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CO)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CO)(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){2|O<2>,3|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,4|C<3>}	112.1860	0.000	2	112.1860	0.000	2	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C){4|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	115.4980	0.000	1	115.4980	0.000	1	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	113.3880	0.000	1	114.3875	1.998	2	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,6|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	115.3870	0.000	1	114.3875	1.998	2	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CC)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CC)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H){4|C<4>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<4>,2|H<1>,3|C<3>}	115.9750	0.000	1	115.9750	0.000	1	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O){2|C<4>,2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	112.6360	0.000	1	112.9745	0.399	4	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|O<1>,1|S<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	112.6780	0.198	2	112.9745	0.399	4	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O){1|Cl<1>,1|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	113.9060	0.000	1	112.9745	0.399	4	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]C)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]C){2|H<1>,3|C<4>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	111.1830	0.000	1	111.1830	0.000	1	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	111.0160	0.000	1	112.4358	1.764	5	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H){2|C<4>,2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	112.7908	1.230	4	112.4358	1.764	5	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]O[5]O){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	113.0680	0.000	1	113.0680	0.000	1	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]C)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]CH)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]C){3|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<2>,3|H<1>,4|C<3>}	113.5300	0.000	1	113.5300	0.000	1	113.1377	2.080	18	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H){1|O<1>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|F<1>,1|N<3>,3|C<3>,3|H<1>}	111.7990	0.000	1	112.2255	0.364	2	112.2255	0.364	2	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H){1|O<1>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	112.6520	0.000	1	112.2255	0.364	2	112.2255	0.364	2	112.9487	2.131	23	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){4|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,4|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|H<1>,3|C<4>}	113.9740	0.000	1	113.9740	0.000	1	114.0850	0.339	4	114.0850	0.339	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]2H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]2H){1|C<4>,5|C<3>,7|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.5950	0.000	1	113.5950	0.000	1	114.0850	0.339	4	114.0850	0.339	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<2>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|O<2>,4|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.8450	0.000	1	113.8450	0.000	1	114.0850	0.339	4	114.0850	0.339	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){4|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){4|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.9260	0.000	1	114.9260	0.000	1	114.0850	0.339	4	114.0850	0.339	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:C[5]-4:H-1:	P[5,6]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]P[5,6]H)(C[5]O[5]HH)(H)	N[5](P[5,6]N[6]2O[5])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]P[5,6]H)(C[5]O[5]HH)(H){2|C<3>,2|H<1>,2|N<2>}	N[5](P[5,6]N[6]2O[5])(C[5]C[6a]C[5]H)(H){2|C<3>,2|H<1>,2|P<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,1|P<4>,5|H<1>}	113.3277	0.172	3	113.3277	0.030	3	113.3277	0.030	3	113.3277	0.030	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[3,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[3,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.8230	0.000	1	112.9577	0.562	3	112.9577	0.562	3	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[3,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[3,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[3,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	112.5250	0.000	2	112.9577	0.562	3	112.9577	0.562	3	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[3]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[3]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[3]C[3,3]C[3]C)(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[3]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[3]C[3,3]C[3]C)(C[5]C[6a]C[5]H)(C[5]O[5]O){2|C<3>,2|C<4>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.5830	0.000	1	114.5830	0.000	1	113.1670	0.997	5	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[3]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[3]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[3]C[3,3]C[3]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[3]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[3]C[3,3]C[3]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){2|C<3>,2|C<4>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	112.8130	0.703	4	112.8130	0.494	4	113.1670	0.997	5	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,5,6]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[5,5,6]C[5,6]2O[5,5])(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5,5,6]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,5,6]C[5,6]2O[5,5])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.3070	0.000	1	113.3070	0.000	1	113.3070	0.000	1	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.2815	1.071	4	114.2815	1.148	4	114.2815	1.148	4	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[3]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[3]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[3]C[3]2H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[3]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[3]C[3]2H)(C[5]O[5]O){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.7160	0.000	1	113.7160	0.000	1	113.7160	0.000	1	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[4]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[4]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[4]C[4]2C)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[4]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[4]C[4]2C)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.2190	0.000	1	113.2190	0.000	1	113.2190	0.000	1	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,3|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|C<4>,3|H<1>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	113.2880	1.047	2	113.2880	1.095	2	113.6655	1.403	11	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|O<2>,3|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|O<2>,3|H<1>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<4>,3|C<3>,3|H<1>}	111.1770	0.000	1	111.1770	0.000	1	113.6655	1.403	11	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){4|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|C<4>,3|H<1>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	114.0620	0.646	2	113.8703	0.319	3	113.6655	1.403	11	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){4|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|O<2>,3|H<1>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	113.4870	0.000	1	113.8703	0.319	3	113.6655	1.403	11	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){5|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){6|C<3>,6|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|H<1>,4|C<4>}	113.8438	0.795	4	113.8438	0.631	4	113.6655	1.403	11	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]CH)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	115.5820	0.000	1	115.5820	0.000	1	113.6655	1.403	11	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6]C[6]O[6]H)(C[5]N[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6]C[6]O[6]H)(C[5]N[5]O){1|H<1>,3|C<4>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	113.1150	0.000	1	113.1150	0.000	1	113.1150	0.000	1	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:P[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]P[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(P[5]N[5]2O)(C[5]N[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]P[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|O<1>,2|C<3>,2|N<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(P[5]N[5]2O)(C[5]N[5]H){1|H<1>,3|C<3>,4|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|P<4>,3|C<3>,3|H<1>}	110.7930	0.000	1	110.7930	0.000	1	110.7930	0.000	1	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]N[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]N[5]O){1|H<1>,1|O<1>,1|O<2>,3|C<3>,4|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	114.8940	0.000	1	113.4920	3.931	2	114.2976	1.668	5	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]N[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]N[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	112.0900	0.000	1	113.4920	3.931	2	114.2976	1.668	5	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.9990	0.645	2	114.8347	0.289	3	114.2976	1.668	5	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.5060	0.000	1	114.8347	0.289	3	114.2976	1.668	5	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:S[5]-4:H-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5]OO)(H)	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5]OO)(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O){2|C<3>,2|C<4>,2|O<1>,6|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]N){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	114.6090	0.000	1	114.6090	0.000	1	114.6090	0.000	1	113.6001	1.368	34	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:2:	4:2:3:	4:3:3:	C[6a]-3:N[5]-3:C-4:O[5]-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(CN[5a]HH)(O[5]C[5])	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]N[5]C)(CN[5a]HH)(O[5]C[5]){2|H<1>,3|C<3>}	N[5](C[5]C[6a]O[5]C)(N[5]C[5])(CCO){3|C<3>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	115.2490	0.000	1	115.2490	0.000	1	115.2490	0.000	1	115.2490	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:2:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:C-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CN)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CN){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,6|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	114.4230	0.000	1	114.4230	0.000	1	114.4230	0.000	1	113.1865	3.058	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:2:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:O-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]HH)(OH)	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]S[5]N)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]HH)(OH){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]S[5]N){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|S<2>,3|C<3>,4|H<1>}	111.9500	0.000	1	111.9500	0.000	1	111.9500	0.000	1	113.1865	3.058	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:2:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:C-2:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CN)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CN){5|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]HH){5|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.4190	0.000	1	113.4190	0.000	1	113.4190	0.000	1	113.4190	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:2:	4:4:3:	4:3:2:	C[6a]-3:N[5]-3:C[5]-4:O-2:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C)(C[5]C[5]HH)(OH)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C)(C[5]C[5]HH)(OH){2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO){1|N<2>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,2|C<4>,4|H<1>}	112.7350	0.000	1	112.7350	0.000	1	112.7350	0.000	1	112.7350	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:2:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:C-4:O[5]-2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(CC[6a]HH)(O[5]C[5])	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CCO)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(CC[6a]HH)(O[5]C[5]){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CCO){2|H<1>,4|C<3>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	109.6980	0.000	1	109.6980	0.000	1	109.6980	0.000	1	109.6980	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:3:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,6|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	109.6930	0.000	1	109.6930	0.000	1	110.0563	0.606	3	110.0563	0.606	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:3:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|O<1>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{4|C<3>,4|H<1>}	110.9500	0.000	1	110.9500	0.000	1	110.0563	0.606	3	110.0563	0.606	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:3:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(CCH)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]O[5]S)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(CCH){1|S<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]O[5]S){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	109.5260	0.000	1	109.5260	0.000	1	110.0563	0.606	3	110.0563	0.606	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:3:4:4:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]N[5]HH)(CH3)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]N[5])	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]N[5]HH)(CH3){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]N[5]){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|N<2>,4|H<1>}	111.8740	0.000	1	111.8740	0.000	1	111.8740	0.000	1	111.8740	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	3:4:3:	3:4:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5,6a]-3:C[5]-4:N-3:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]N)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]N)(H){1|O<2>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH){2|H<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]O){1|N<3>,3|H<1>,6|C<3>}	112.8520	0.000	1	112.8520	0.000	1	112.8520	0.000	1	112.8520	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	3:4:3:	4:3:3:	N[5]-3:C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CH)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[6a]C[6a]2){4|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{3|H<1>,5|C<3>}	115.6110	0.000	1	115.6110	0.000	1	115.6110	0.000	1	115.6110	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]H)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]H)(H){1|S<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(H){1|S<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,5|H<1>}	113.5860	0.177	2	113.5860	0.031	2	113.5860	0.031	2	113.5860	0.031	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	3:3:4:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[6a,6a]-3:C[6a,6a]-3:C[5]-4:	C[5](C[6a]C[6a,6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5]C[5]N[5]H)	C[5](C[6a]C[6a,6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){5|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5]C[5]N[5]H){1|N<2>,4|H<1>,7|C<3>}	115.1906	1.240	7	115.1906	1.539	7	115.1906	1.539	7	115.1906	1.539	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	3:4:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H){1|N<2>,4|H<1>,5|C<3>}	112.4587	1.480	6	112.4587	2.191	6	112.3374	1.929	7	112.3374	1.929	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	3:4:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS){2|H<1>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H){1|N<2>,4|H<1>,5|C<3>}	111.6100	0.000	1	111.6100	0.000	1	112.3374	1.929	7	112.3374	1.929	7	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,3|C<3>,4|H<1>}	110.1680	0.000	1	110.1680	0.000	1	110.1680	0.000	1	110.1680	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|N<2>,1|O<2>,3|C<3>,3|H<1>}	111.6740	0.000	1	111.6740	0.000	1	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|Cl<1>,1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>}	111.9717	0.507	3	111.9717	0.257	3	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|Cl<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)2{1|N<2>,3|C<3>,4|H<1>}	113.8180	0.000	1	113.8180	0.000	1	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,3|C<3>,4|H<1>}	112.3280	0.000	1	112.3280	0.000	1	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|O<2>,3|C<3>,3|H<1>}	112.7310	0.000	1	112.1622	1.441	34	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Cl<1>,1|N<2>,3|C<3>,3|H<1>}	111.2200	0.000	1	112.1622	1.441	34	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|O<2>,3|C<3>,3|H<1>}	112.5280	0.000	1	112.1622	1.441	34	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,2|C<4>,2|H<1>,3|C<3>}	114.7620	0.000	1	112.1622	1.441	34	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,2|O<2>,3|C<3>}	111.6630	0.000	1	112.1622	1.441	34	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	112.0901	1.181	29	112.1622	1.441	34	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	109.6600	0.000	1	109.6600	0.000	1	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	111.5272	1.608	4	111.5272	2.586	4	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,3|C<3>,4|H<1>}	112.3490	0.000	1	112.3490	0.000	1	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CHO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	110.7370	1.339	2	110.7370	1.794	2	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNN)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNN){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	112.3000	0.000	1	112.3000	0.000	1	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	113.0380	0.000	1	112.3075	1.067	2	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,2|C<4>,2|H<1>,3|C<3>}	111.5770	0.000	1	112.3075	1.067	2	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNS){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	112.1912	1.217	19	112.1912	1.481	19	112.0770	1.449	70	112.0770	1.449	70	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	3:4:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]O[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]O[5]CH)(N[5]C[5]H)(H){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H){1|H<1>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H){1|O<2>,4|H<1>,5|C<3>}	113.2150	0.000	1	113.2150	0.000	1	113.2150	0.000	1	113.2150	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]N[5]H)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]N[5]H)(N[5]C[5]H)(H){1|Cu<4>,1|H<1>,1|N<2>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(H){1|Cu<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,3|C<3>,4|H<1>}	112.7500	0.000	1	112.7500	0.000	1	112.7500	0.000	1	112.7500	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.0600	0.000	1	113.2285	2.731	2	113.2635	1.329	19	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){1|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|H<1>,4|C<3>}	114.3970	0.000	1	113.2285	2.731	2	113.2635	1.329	19	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(H){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	111.2620	2.694	2	111.2620	7.258	2	113.2635	1.329	19	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,5|H<1>}	113.8690	0.738	2	113.8690	0.545	2	113.2635	1.329	19	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]H)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.5076	0.602	5	113.5076	0.362	5	113.2635	1.329	19	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]H)(H){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H){1|S<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,5|H<1>}	113.0800	0.163	2	113.0800	0.026	2	113.2635	1.329	19	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.9020	0.000	1	113.6748	0.487	5	113.2635	1.329	19	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	113.6180	0.792	4	113.6748	0.487	5	113.2635	1.329	19	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(N[5]C[5]H)(H){1|N<2>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]S[5]N)(H){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<2>,2|C<3>,5|H<1>}	113.2160	0.000	1	113.2160	0.000	1	113.2635	1.329	19	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]O)(H){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<1>,3|C<3>,3|H<1>}	110.2125	0.582	4	110.2125	0.339	4	110.4216	0.930	7	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]O)(H){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(O){1|C<4>,1|O<2>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	109.7040	0.000	1	109.7040	0.000	1	110.4216	0.930	7	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(O){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|C<3>,4|H<1>}	111.1985	1.633	2	111.1985	2.666	2	110.4216	0.930	7	112.4984	2.833	26	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:2:	4:2:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:N[6a]-2:C[6a]-3:	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(N[6a]C[6a,6a])(C[6a]N[6a]N)	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(H){1|N<2>,1|N<3>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,3|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(N[6a]C[6a,6a])(C[6a]N[6a]N){1|H<1>,1|N<2>,5|C<3>}	112.5150	0.000	1	112.5150	0.000	1	112.5150	0.000	1	112.5150	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,1|O<2>,2|C<3>,4|H<1>}	112.2470	0.000	1	112.2470	0.000	1	112.2470	0.000	1	111.9260	0.116	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(OC)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(OC){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	111.9610	0.000	1	111.9610	0.000	1	111.9610	0.000	1	111.9260	0.116	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:2:	4:3:3:	N[5]-3:C[5]-4:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[5]C[5,5]HH)(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5,5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[5]C[5,5]HH)(C[6a]C[6a]2)(H){1|O<2>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5,5]){1|O<2>,4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	111.5700	0.000	1	111.5700	0.000	1	111.5700	0.000	1	111.9260	0.116	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]N[5]H)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(C[5]C[6a]N[5]H)(N[5]C[5]C)(H){1|H<1>,1|N<2>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]O){1|H<1>,2|N<2>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,3|H<1>,4|C<3>}	111.4690	0.000	1	111.4690	0.000	1	111.4690	0.000	1	111.4690	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	116.0860	0.000	1	116.0860	0.000	1	112.9287	1.707	39	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	112.2084	1.309	5	112.2084	1.715	5	112.9287	1.707	39	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<4>,2|H<1>,3|C<3>}	113.2767	0.765	3	113.2767	0.586	3	112.9287	1.707	39	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H){1|S<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO){2|C<3>,2|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<4>,2|H<1>,3|C<3>}	113.4230	0.000	1	113.4230	0.000	1	112.9287	1.707	39	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	113.7120	0.849	4	113.7120	0.720	4	112.9287	1.707	39	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	113.0722	1.214	11	113.0722	1.475	11	112.9287	1.707	39	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	112.7227	1.177	10	112.7227	1.386	10	112.9287	1.707	39	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	113.2290	0.762	2	113.2290	0.581	2	112.9287	1.707	39	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|S<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(CCO){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	110.0620	0.000	1	110.0620	0.000	1	112.9287	1.707	39	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]S[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<2>,3|C<3>,4|H<1>}	111.4490	0.000	1	111.4490	0.000	1	112.9287	1.707	39	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:S-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(SCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]S)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(SCO){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,1|S<3>,2|C<3>,4|H<1>}	114.6550	0.000	1	114.6550	0.000	1	114.6550	0.000	1	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	113.0340	0.000	1	113.0340	0.000	1	113.4265	0.308	2	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|N<3>,3|H<1>}	113.8190	0.000	1	113.8190	0.000	1	113.4265	0.308	2	112.9935	1.670	42	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	3:4:2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[6a,6a]-3:C[5]-4:N[6a]-2:	C[5](C[6a]C[6a,6a]N[6a])(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(N[6a]C[6a,6a])	C[5](C[6a]C[6a,6a]N[6a])(C[5]C[5]HH)(N[5]C[5]C)(H){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){1|C<3>,1|N<2>,4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(N[6a]C[6a,6a]){2|C<4>,3|H<1>,5|C<3>}	112.7530	0.000	1	112.7530	0.000	1	112.7530	0.000	1	112.7530	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH){1|C<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,2|C<4>,2|H<1>,3|C<3>}	115.5630	0.000	1	115.5630	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]CH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]CH){1|C<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,2|C<4>,2|H<1>,3|C<3>}	113.7570	0.000	1	113.7570	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,2|C<4>,2|H<1>,3|C<3>}	114.8135	0.227	2	114.8135	0.052	2	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC3){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	112.6418	0.942	4	112.6418	0.887	4	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	112.1535	0.333	2	112.1535	0.111	2	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	112.0627	0.694	3	112.0627	0.482	3	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	111.6720	0.000	1	111.6720	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	114.0643	0.189	4	114.0643	0.036	4	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CS)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]CS)(N[5]C[5]C)(H){1|Br<1>,1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|S<2>,2|C<4>,2|H<1>,3|C<3>}	111.8890	0.000	1	111.8890	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CS)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CS)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|S<3>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<3>,2|C<4>,2|H<1>,3|C<3>}	112.1220	1.116	2	112.1220	1.245	2	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CCCH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|N<3>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CCCH){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.1173	0.730	6	113.1173	0.532	6	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]C)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|Br<1>,1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]C){2|C<3>,2|C<4>,4|H<1>}	116.5950	0.000	1	116.5950	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	111.7420	0.000	1	111.7420	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]CH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]CH){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	112.1650	0.000	1	112.1650	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	111.8060	0.000	1	111.3940	0.339	2	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[6a]C[6a]H){2|C<4>,2|H<1>,2|O<2>,4|C<3>}	110.9820	0.000	1	111.3940	0.339	2	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]N[6a]H){2|C<3>,2|C<4>,3|H<1>}	112.8690	0.105	2	112.8690	0.011	2	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.9202	0.519	4	113.0596	0.173	7	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.3980	0.000	1	113.0596	0.173	7	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.2430	0.000	1	113.0596	0.173	7	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>,2|O<2>}	113.0950	0.000	1	113.0596	0.173	7	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]N[6a]H){2|C<3>,2|C<4>,3|H<1>}	112.6830	0.086	2	112.6830	0.007	2	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	111.0960	0.000	1	111.0960	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	113.4910	0.574	2	113.4910	0.330	2	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]C)(H){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH){1|S<4>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	111.0790	0.000	1	111.0790	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH){1|S<4>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,3|H<1>}	113.3455	0.773	4	113.3455	0.598	4	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]Pd)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]C)(H){1|Pd<4>,1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]Pd)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	118.5750	2.024	2	118.5750	4.096	2	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]Ru)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]C)(H){1|Ru<5>,1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]Ru)(CH3){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	111.3135	1.085	2	111.3135	1.178	2	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.9030	0.000	1	113.9030	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	111.8220	0.000	1	111.8220	0.000	1	113.0987	2.544	57	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,3|C<3>,4|H<1>}	110.1090	0.000	1	110.1090	0.000	1	111.3530	3.095	2	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]S)(H){1|S<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]S)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|O<2>,1|S<4>,2|H<1>,3|C<3>}	112.5970	0.000	1	112.5970	0.000	1	111.3530	3.095	2	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:P[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(P[5]N[5]CW)(N[5]C[5]C)(H)	N[5](C[5]C[6a]P[5]H)(C[5]N[5]N)(CH3)	C[6a](C[5]N[5]P[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(P[5]N[5]CW)(N[5]C[5]C)(H){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]P[5]H)(C[5]N[5]N)(CH3){1|C<4>,1|W<6>,2|C<3>}	C[6a](C[5]N[5]P[5]H)(C[6a]C[6a]H)2{1|N<2>,1|W<6>,2|C<3>,2|C<4>,2|H<1>}	111.7880	0.000	1	111.7880	0.000	1	111.7880	0.000	1	113.0187	2.593	60	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(N[5]C[5]H)(H){1|S<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(H){1|N<2>,1|S<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,2|C<4>,4|H<1>}	111.4290	0.000	1	111.4290	0.000	1	111.4290	0.000	1	111.4290	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|H<1>,4|C<4>}	113.3670	1.583	2	114.0450	2.631	3	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	115.4010	0.000	1	114.0450	2.631	3	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H){1|Cl<1>,1|Si<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|Si<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	111.7710	0.000	1	111.7710	0.000	1	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	112.8030	0.000	1	112.8030	0.000	1	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.1680	0.000	2	113.8213	0.361	3	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){2|H<1>,3|C<3>,3|C<4>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.1280	0.000	1	113.8213	0.361	3	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){1|F<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|F<1>,1|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Cl<1>,2|C<3>,2|C<4>,3|H<1>}	111.1100	0.000	1	112.6743	1.105	4	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.1957	0.162	3	112.6743	1.105	4	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HP)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){1|P<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HP)(H){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.6880	0.000	1	112.6880	0.000	1	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	112.7340	0.038	2	112.7340	0.001	2	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HP)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HP)(N[5]C[5]H)(H){1|P<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>,2|P<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|P<4>,2|C<4>,4|H<1>}	113.3160	0.000	1	113.3160	0.000	1	113.1464	1.105	16	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]S[5]H)(H)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]S[5]H)(H){2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,1|S<4>,2|C<3>,4|H<1>}	111.5600	0.000	1	111.5600	0.000	1	113.5840	8.193	2	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HP)(N[5]S[5]H)(H)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HP)(N[5]S[5]H)(H){2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H){1|H<1>,1|P<4>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,1|P<4>,1|S<4>,4|H<1>}	115.6080	0.000	1	115.6080	0.000	1	113.5840	8.193	2	113.1950	1.477	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(H){2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,2|C<3>,4|H<1>}	111.4150	0.000	1	111.4150	0.000	1	111.4150	0.000	1	111.4150	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	3:4:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,3|H<1>}	112.3890	0.000	1	112.3890	0.000	1	112.3890	0.000	1	112.3890	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	114.7370	0.000	1	114.7370	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|H<1>,1|I<1>,3|C<3>,3|C<4>}	113.9320	0.000	1	113.9320	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|H<1>,3|C<3>,3|C<4>}	114.0190	0.000	1	114.0190	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	112.6258	0.371	5	112.6258	0.138	5	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	111.7630	0.000	1	111.7630	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	115.6780	0.000	1	115.6780	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,3|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	109.3970	0.000	1	109.6990	0.182	2	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|H<1>,2|C<3>,2|O<2>,3|C<4>}	110.0010	0.000	1	109.6990	0.182	2	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.6380	0.000	1	114.6380	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)2{2|C<3>,2|C<4>,4|H<1>}	117.2260	0.000	1	117.2260	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	122.2160	0.000	1	122.2160	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	121.0630	0.000	1	121.0630	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.2920	0.525	2	112.2920	0.275	2	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[6a]C[6a]H){2|C<4>,4|C<3>,4|H<1>}	109.8600	0.000	1	109.8600	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	112.0530	0.000	1	112.0530	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.3150	0.000	1	112.3150	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	115.3160	0.000	1	114.1220	1.069	3	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	113.5250	0.000	2	114.1220	1.069	3	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(CCO){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.3345	0.705	2	113.3345	0.497	2	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(CCS)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(CCS){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	112.2870	0.000	1	112.1380	0.156	4	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(CCS)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(CCS){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.0883	0.468	3	112.1380	0.156	4	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(CC[6,6]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(CC[6,6]O){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.1540	0.320	2	113.1540	0.102	2	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	114.3475	0.398	2	114.3475	0.158	2	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	114.3790	0.546	2	114.3790	0.298	2	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){2|C<3>,2|H<1>,2|O<2>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	115.2040	0.000	1	115.1575	0.004	2	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	115.1110	0.000	1	115.1575	0.004	2	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(COO){1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<2>,2|H<1>,3|C<3>}	113.7530	0.000	1	113.7530	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[5a]O[5]C)(C[5]C[6a]C[5]H)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5a]O[5]C)(C[5]C[6a]C[5]H)(CC[6a]O){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	112.7350	0.000	1	112.7350	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CCO){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	115.4890	0.000	1	115.4890	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[5a]O){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.2565	1.937	2	114.2565	3.751	2	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(CCO){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.5580	0.000	1	113.5580	0.000	1	113.6891	5.591	44	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]2)(H)	N[5](C[5]C[6a]C[5]H)2(C[5]C[5]N[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]2)(H){1|C<4>,1|N<2>,3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(C[5]C[5]N[5]){2|C<4>,4|C<3>,6|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.9510	0.569	2	113.9510	0.323	2	114.4538	0.628	5	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2C)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]2)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2C)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.5320	0.974	2	114.5320	0.949	2	114.4538	0.628	5	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]2)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O[5]H)(C[5]O[5]O){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	115.3030	0.000	1	115.3030	0.000	1	114.4538	0.628	5	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:N-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]N)(H)	N[5](C[5]C[6a]C[5]H)2(NPdC)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]N)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(NPdC){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	115.3110	1.229	2	115.3110	1.510	2	115.3110	1.510	2	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]S[5]C)(H)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]S[5]C)(H){2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|S<4>,2|C<3>,3|H<1>}	112.6520	0.000	1	112.6520	0.000	1	112.0905	0.945	4	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HP)(N[5]S[5]C)(H)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HP)(N[5]S[5]C)(H){2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(COO){1|H<1>,1|P<4>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,1|P<4>,1|S<4>,2|C<3>,3|H<1>}	111.9033	1.099	3	111.9033	1.207	3	112.0905	0.945	4	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	N[5]-3:C[5]-4:C[6a]-3:H-1:	C[4,5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[4,5]C[6a])(C[5]C[4,5]HH)(C[6a]C[6a]2)(H)	N[5](C[4,5]C[4,5,6]C[4,5]H)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[4,5]C[6a])(C[5]C[4,5]HH)(C[6a]C[6a]2)(H){2|C<4>,4|C<3>,4|H<1>}	N[5](C[4,5]C[4,5,6]C[4,5]H)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){2|C<4>,5|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	115.0040	0.000	1	115.0040	0.000	1	114.4800	0.549	2	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	N[5]-3:C[5]-4:C[6a]-3:H-1:	C[4,5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[4,5]C[6a])(C[5]C[4,5]HH)(C[6a]C[6a]2)(H)	N[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[4,5]C[6a])(C[5]C[4,5]HH)(C[6a]C[6a]2)(H){4|H<1>,6|C<3>}	N[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){5|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.9560	0.000	1	113.9560	0.000	1	114.4800	0.549	2	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	N[5]-3:C[5]-4:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]HH)(C[6a]C[6a]2)(H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]HH)(C[6a]C[6a]2)(H){2|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.5150	0.000	1	114.5150	0.000	1	114.5150	0.000	1	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	N[5]-3:C[5]-4:C[6a]-3:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|C<4>,4|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|C<4>,5|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	115.2080	0.000	1	115.2080	0.000	1	115.2080	0.000	1	113.7671	4.657	59	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<2>,2|C<4>,2|H<1>}	115.3370	0.000	1	115.3370	0.000	1	113.3299	1.375	8	113.3299	1.375	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,1|H<1>,1|S<4>,2|C<3>,3|C<4>}	111.5920	0.000	1	111.5920	0.000	1	113.3299	1.375	8	113.3299	1.375	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<2>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|S<4>,2|C<4>,3|H<1>}	113.7200	0.000	1	113.7200	0.000	1	113.3299	1.375	8	113.3299	1.375	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,3|H<1>}	112.5660	0.000	1	113.2375	0.902	2	113.3299	1.375	8	113.3299	1.375	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,3|C<4>,3|H<1>}	113.9090	0.000	1	113.2375	0.902	2	113.3299	1.375	8	113.3299	1.375	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCOO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCOO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	112.7710	0.000	1	112.7710	0.000	1	113.3299	1.375	8	113.3299	1.375	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	112.6000	0.000	1	112.6000	0.000	1	113.3299	1.375	8	113.3299	1.375	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]SnH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]S)(H){1|Sn<4>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]SnH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|O<2>,1|S<4>,4|H<1>}	114.1440	0.000	1	114.1440	0.000	1	113.3299	1.375	8	113.3299	1.375	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:2:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>}	113.1405	1.005	2	113.1405	1.010	2	111.2410	1.717	8	111.2410	1.717	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:2:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	110.1050	0.000	1	110.5807	0.685	3	111.2410	1.717	8	111.2410	1.717	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:2:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	110.8185	1.015	2	110.5807	0.685	3	111.2410	1.717	8	111.2410	1.717	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:2:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	110.6140	0.000	1	110.6715	0.007	2	111.2410	1.717	8	111.2410	1.717	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:2:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	110.7290	0.000	1	110.6715	0.007	2	111.2410	1.717	8	111.2410	1.717	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:2:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CNS)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CNS){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	110.5620	0.000	1	110.5620	0.000	1	111.2410	1.717	8	111.2410	1.717	8	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:2:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]2H)(N[5]C[5]H)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]2H)(N[5]C[5]H)(OH){1|C<2>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	110.0930	0.000	1	110.0930	0.000	1	110.0930	0.000	1	110.0930	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:2:	4:3:3:	4:3:3:	N[5]-3:C[5]-4:C[6a]-3:O-2:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(C[6a]C[6a]2)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5,6]O)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(C[6a]C[6a]2)(OH){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5,6]O)(C[6a]C[6a]2){1|C<4>,4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	112.2380	0.000	1	112.2380	0.000	1	112.2380	0.000	1	112.2380	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:2:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-2:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CN)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CN){1|Cl<1>,1|O<2>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|Cl<1>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,2|C<3>,2|C<4>,3|H<1>}	114.0180	0.000	1	114.0180	0.000	1	114.0180	0.000	1	114.0180	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:2:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(OSi)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(OSi){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	113.2440	0.000	1	113.2440	0.000	1	113.2440	0.000	1	113.2440	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:3:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:N-3:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(NCH)	N[5](C[5]C[6a]C[5]N)(N[5]C[5])(COO)	C[6a](C[5]C[5]N[5]N)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(NCH){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]N)(N[5]C[5])(COO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]N)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	111.8010	0.839	2	111.8010	0.703	2	111.8010	0.703	2	111.8010	0.703	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:3:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){1|C<3>,1|N<2>,1|O<1>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH){2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<4>,3|C<3>,3|H<1>}	109.3640	0.000	1	109.3640	0.000	1	109.8170	0.410	2	109.8170	0.410	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:3:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	110.2700	0.000	1	110.2700	0.000	1	109.8170	0.410	2	109.8170	0.410	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:3:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.0840	0.000	1	113.0840	0.000	1	113.1132	0.885	4	113.1132	0.885	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:3:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.1230	1.152	3	113.1230	1.327	3	113.1132	0.885	4	113.1132	0.885	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]H)(CF3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]H)(CF3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,5|H<1>}	114.0570	0.000	1	114.0570	0.000	1	114.0570	0.000	1	114.0570	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:3:4:	3:3:4:	C[6a]-3:N[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]HH)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](C[6a]C[6a]2)(N[5]C[5]HH)(N[5]C[5]C)(CH3){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){2|C<3>,2|C<4>,4|H<1>}	111.6960	0.000	1	111.6960	0.000	1	111.6960	0.000	1	111.6960	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CHHN)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CHHN){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	109.6540	0.000	1	109.6540	0.000	1	109.6540	0.000	1	110.5390	0.991	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]FF)(N[5]C[5]S)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]FF)(N[5]C[5]S)(CH3){1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(SC[6a]OO){1|O<2>,2|F<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|C<3>,2|F<1>,2|H<1>}	111.6170	0.000	1	111.6170	0.000	1	110.9815	0.808	2	110.5390	0.991	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CHHI)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CHHI){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<3>,1|S<4>,2|C<3>,4|H<1>}	110.3460	0.000	1	110.3460	0.000	1	110.9815	0.808	2	110.5390	0.991	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(CH3)	N[5](C[5]C[6a]C[5]C)2(O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(CH3){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)2(O){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|O<1>,2|C<4>,4|H<1>}	110.3707	0.759	6	110.3707	0.576	6	110.3707	0.576	6	110.3707	0.576	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CHHI)	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CHHI){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,2|C<3>,4|H<1>}	110.7630	0.000	1	110.7630	0.000	1	110.7630	0.000	1	110.7630	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CCHH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CCHH){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNO){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.0665	1.231	2	112.0665	1.516	2	111.7698	0.517	6	111.7698	0.517	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CCO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CCO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.3330	0.000	1	112.3330	0.000	1	111.7698	0.517	6	111.7698	0.517	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNS)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CNS){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	111.1920	0.000	1	111.1920	0.000	1	111.7698	0.517	6	111.7698	0.517	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(COO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CH3){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	111.4805	0.274	2	111.4805	0.075	2	111.7698	0.517	6	111.7698	0.517	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrCH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrCH){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	110.9810	0.000	1	110.9810	0.000	1	110.9810	0.000	1	110.9810	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	3:4:4:3:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:C[6]-4:N[5]-3:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[6]C[6]2H)(N[5]C[5]C)	N[5](C[5]C[6a]C[5]C[6])(C[5]C[5]CC)(CCCH)	C[6a](C[5]C[5]C[6]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[6]C[6]2H)(N[5]C[5]C){2|C<4>,4|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C[6])(C[5]C[5]CC)(CCCH){2|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]C[6]N[5])(C[6a]C[6a]H)2{3|C<3>,3|H<1>,5|C<4>}	112.0580	0.000	1	112.0580	0.000	1	112.0580	0.000	1	112.0580	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]C[6a]C)(C[6a]C[6a]2)(N[5]C[5,6]H)(H)	N[5](C[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]C[6a]C)(C[6a]C[6a]2)(N[5]C[5,6]H)(H){1|N<3>,2|H<1>,5|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(H){1|C<2>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,3|H<1>,4|C<3>}	113.6703	1.358	3	113.6703	1.845	3	114.0175	1.712	4	113.7527	2.279	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]N[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,6]H)(H)	N[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]N[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,6]H)(H){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	115.0590	0.000	1	115.0590	0.000	1	114.0175	1.712	4	113.7527	2.279	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:1:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(H){1|C<2>,1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,3|H<1>,4|C<3>}	114.8690	0.000	1	113.2230	5.419	2	113.2230	5.419	2	113.7527	2.279	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:1:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(H){1|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{3|H<1>,5|C<3>}	111.5770	0.000	1	113.2230	5.419	2	113.2230	5.419	2	113.7527	2.279	6	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]N[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]C)(H)	N[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]N[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]C)(H){2|H<1>,4|C<3>}	N[5](C[5,6]N[5,6]C[6])(C[5]C[6a]C[5]H)(CCO){3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	111.6360	0.000	1	111.6360	0.000	1	111.6360	0.000	1	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{3|H<1>,5|C<3>}	113.3090	0.000	1	113.3090	0.000	1	112.6937	0.939	10	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{3|H<1>,5|C<3>}	111.8123	0.710	3	111.8123	0.504	3	112.6937	0.939	10	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,4|C<3>}	113.4090	1.223	2	113.4090	1.496	2	112.6937	0.939	10	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){1|H<1>,1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCO){3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,3|H<1>,4|C<3>}	112.1940	0.000	1	112.1940	0.000	1	112.6937	0.939	10	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]O){3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{4|C<3>,4|H<1>}	113.9380	0.000	1	113.9380	0.000	1	112.6937	0.939	10	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){1|Cl<1>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO){3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){4|C<3>,4|H<1>}	113.0690	0.000	1	113.0690	0.000	1	112.6937	0.939	10	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(COO){3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|H<1>,4|C<3>}	112.1720	0.000	1	112.1720	0.000	1	112.6937	0.939	10	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(N[5]C[5a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(N[5]C[5a]C[5])(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|H<1>,5|C<3>}	N[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5]H)(C[5]O[5]O){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|H<1>,4|C<3>}	112.9540	0.000	1	112.9540	0.000	1	112.9540	0.000	1	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:B[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]B[5])(C[6a]C[6a]2)(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]C[5]H)(B[5]N[5]Si)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]B[5])(C[6a]C[6a]2)(H){1|Si<4>,1|N<2>,2|H<1>,6|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]C[5]H)(B[5]N[5]Si){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|B<3>,1|N<3>,3|C<3>,3|H<1>}	113.2200	0.000	1	113.2200	0.000	1	113.2200	0.000	1	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]Pd)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|Pd<5>,2|H<1>,7|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]Pd){1|C<4>,1|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	113.5353	1.529	3	113.5353	2.339	3	113.5353	2.339	3	112.8346	1.093	16	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CH3){1|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,5|C<3>}	112.0500	0.000	1	112.0500	0.000	1	112.7197	2.267	3	112.6418	1.536	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CH3){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|H<1>,4|C<3>}	113.0545	1.965	2	113.0545	3.861	2	112.7197	2.267	3	112.6418	1.536	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|S<4>,2|H<1>,3|C<3>}	112.4080	0.000	1	112.4080	0.000	1	112.4080	0.000	1	112.6418	1.536	4	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:3:	4:3:3:	C[5,5,6]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:O[5]-2:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,5,6]C[6a]H)(O[5]C[5,5,6])(C[6a]C[6a]2)	C[6a](C[5]C[5,5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,4|H<1>,5|C<3>}	N[5](C[5]C[5,5,6]C[6a]H)(O[5]C[5,5,6])(C[6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]C[5,5,6]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	110.4420	0.000	1	110.4420	0.000	1	110.4420	0.000	1	112.3238	1.126	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:3:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CCO)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|Cl<1>,1|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CCO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	113.0020	0.000	1	113.0020	0.000	1	112.7942	0.026	4	112.3238	1.126	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:3:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNO)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,3|C<3>,3|H<1>}	112.8380	0.000	1	112.8380	0.000	1	112.7942	0.026	4	112.3238	1.126	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:3:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNS)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CNS){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,3|C<3>,3|H<1>}	112.6685	0.033	2	112.6685	0.001	2	112.7942	0.026	4	112.3238	1.126	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:N[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CH3)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CH3){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|C<4>,3|H<1>}	112.1080	0.000	1	112.1080	0.000	1	112.1080	0.000	1	112.1080	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	B[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](B[5,5]O[5]3)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]B[5,5]C[6a]H)(C[5]O[5]C)(H)	C[6a](C[5]B[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](B[5,5]O[5]3)(C[6a]C[6a]2)(N[5]C[5]H)(H){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5]B[5,5]C[6a]H)(C[5]O[5]C)(H){2|C<3>,2|O<2>}	C[6a](C[5]B[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|H<1>,3|O<2>}	111.1450	0.000	1	111.1450	0.000	1	111.1450	0.000	1	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|N<3>,1|S<2>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(H){1|H<1>,1|S<2>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|H<1>,4|C<3>}	114.2160	0.000	1	114.2160	0.000	1	114.2160	0.000	1	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5a]O[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5a]O[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|S<1>,1|S<2>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]S)(H){1|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	112.3540	0.000	1	112.3540	0.000	1	113.6639	1.658	17	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	114.3100	0.000	1	114.3100	0.000	1	113.6639	1.658	17	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	115.0880	0.000	1	115.0880	0.000	1	113.6639	1.658	17	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|Ru<9>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(H){1|Ru<9>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	115.3710	0.000	1	115.3710	0.000	1	113.6639	1.658	17	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|Ir<8>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(H){1|Ir<8>,1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	112.4060	0.000	2	113.6024	2.515	7	113.6639	1.658	17	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(H){1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	114.0250	0.000	1	113.6024	2.515	7	113.6639	1.658	17	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(H){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	114.0950	1.922	4	113.6024	2.515	7	113.6639	1.658	17	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(H){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	113.2673	0.957	4	113.2673	0.916	4	113.6639	1.658	17	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	113.4390	0.928	2	113.4390	0.861	2	113.6639	1.658	17	113.5604	1.832	19	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(O[5]C[5,5])	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|Cl<1>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(O[5]C[5,5]){3|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|Cl<1>,1|O<2>,2|C<3>,3|C<4>}	110.7470	0.000	1	110.7470	0.000	1	110.7470	0.000	1	111.4222	0.200	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,6])	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]N[5])(C[6a]C[6a]2)(H){1|C<4>,4|H<1>,5|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,6]){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,3|C<3>,3|H<1>}	111.9320	0.000	1	111.9320	0.000	1	111.9320	0.000	1	111.4222	0.200	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(O[5]C[5,6])	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(O[5]C[5,6]){1|C<4>,4|H<1>,5|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	111.6930	0.000	1	111.6930	0.000	1	111.5530	0.039	2	111.4222	0.200	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,5|H<1>,6|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,3|H<1>,6|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<4>,2|H<1>,3|C<3>}	111.4130	0.000	1	111.4130	0.000	1	111.5530	0.039	2	111.4222	0.200	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	111.3260	0.000	1	111.3260	0.000	1	111.3260	0.000	1	111.4222	0.200	5	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(COO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|N<3>,2|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(COO){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,5|C<3>}	114.1290	0.000	1	114.1290	0.000	1	114.1290	0.000	1	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){2|C<4>,4|C<3>,5|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5,5]H)(C[6a]C[6a]2){1|H<1>,4|C<3>,4|C<4>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	111.2230	0.000	1	111.2230	0.000	1	111.2230	0.000	1	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]2)(H){1|O<1>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2)(C[5]O[5]O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|H<1>,4|C<3>}	113.4440	0.000	1	113.4440	0.000	1	113.4440	0.000	1	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){2|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|O<2>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|H<1>,4|C<3>}	112.9450	0.000	1	112.9450	0.000	1	113.3863	0.151	3	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|Pd<4>,2|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2){1|Pd<4>,3|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	113.6070	0.102	2	113.6070	0.010	2	113.3863	0.151	3	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:N[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]Rh)(N[5]C[5]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[5]N[5])(C[6a]C[6a]2)(H){1|Rh<6>,1|N<3>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]Rh)(N[5]C[5]2){1|N<3>,3|C<3>,3|C<4>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|N<3>,3|C<3>,3|H<1>}	112.7560	0.383	2	112.7560	0.147	2	112.7560	0.147	2	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:B[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]B[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(B[5]N[5]Si)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]B[5])(C[6a]C[6a]2)(H){1|Si<4>,2|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(B[5]N[5]Si){1|O<2>,2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|B<3>,1|N<3>,3|C<3>,3|H<1>}	109.7600	0.000	1	109.7600	0.000	1	109.7600	0.000	1	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){3|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H){1|C<4>,2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	113.5200	1.523	2	113.2137	2.553	6	113.3192	2.240	17	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){3|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H){1|H<1>,2|C<4>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	114.3055	1.982	2	113.2137	2.553	6	113.3192	2.240	17	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){3|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]H){2|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	111.8155	0.189	2	113.2137	2.553	6	113.3192	2.240	17	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]Pd)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|Pd<4>,2|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]Pd){1|H<1>,2|C<4>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	114.0405	1.331	4	114.0405	1.771	4	113.3192	2.240	17	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]Rh)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|Rh<6>,1|C<4>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]Rh){2|C<4>,2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	112.4300	0.000	1	112.9976	2.482	7	113.3192	2.240	17	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]Rh)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|Rh<6>,2|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]Rh){1|C<4>,2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	112.8923	1.464	4	112.9976	2.482	7	113.3192	2.240	17	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]Rh)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|Rh<6>,2|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]Rh){2|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	113.4920	2.758	2	112.9976	2.482	7	113.3192	2.240	17	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	N[5,5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5]Pd)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]O)(C[6a]C[6a]2)	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]Pd)(C[6a]C[6a]H)	C[5](N[5,5]C[5,5]C[5]Pd)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|O<1>,2|C<4>,4|C<3>,4|H<1>}	N[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]O)(C[6a]C[6a]2){1|Pd<4>,2|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]Pd)(C[6a]C[6a]H){3|C<3>,4|C<4>}	114.0065	0.011	2	114.0065	0.000	2	114.0065	0.000	2	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	P[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](P[5]C[6a]C[5]Rh)(C[6a]C[6a]2)(N[5]N[5]C)(H)	N[5](C[5]C[6a]P[5]H)(N[5]C[5]H)(CCO)	C[6a](C[5]N[5]P[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](P[5]C[6a]C[5]Rh)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|O<2>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]P[5]H)(N[5]C[5]H)(CCO){1|Rh<6>,1|H<1>,4|C<3>}	C[6a](C[5]N[5]P[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Rh<6>,1|C<4>,1|N<3>,2|H<1>,3|C<3>}	112.8810	0.000	1	112.8810	0.000	1	112.8810	0.000	1	113.1568	1.966	29	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[3,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]O)(CH3)	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[3,5]C[3,5]C[3]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	110.9650	0.000	1	110.9650	0.000	1	110.9650	0.000	1	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5,6]C[5,5,6]2H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[5,5,6]O)(SC[6a]OO)	C[6a](C[5]C[5,5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5,6]C[5,5,6]2H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[5,5,6]O)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5,5,6]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,3|H<1>}	114.0320	0.000	1	114.0320	0.000	1	114.0320	0.000	1	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CH3)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,5|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CH3){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	113.8540	0.000	2	113.8540	0.000	2	113.6043	0.187	3	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(CC[6a]HH)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<1>,2|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(CC[6a]HH){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<2>,2|C<4>,3|C<3>}	113.1050	0.000	1	113.1050	0.000	1	113.6043	0.187	3	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]C)(SC[6a]OO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	113.2370	0.000	1	113.2370	0.000	1	112.7655	0.445	2	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(SC[6a]OO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<3>,1|O<1>,1|S<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(SC[6a]OO){4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,2|H<1>,4|C<3>}	112.2940	0.000	1	112.2940	0.000	1	112.7655	0.445	2	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	115.1030	0.000	1	115.1030	0.000	1	113.3527	2.410	3	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|Br<1>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	112.1420	0.000	1	112.1420	0.000	1	113.3527	2.410	3	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|Br<1>,2|C<4>,2|H<1>,3|C<3>}	112.8130	0.000	1	112.8130	0.000	1	113.3527	2.410	3	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	113.1630	0.000	1	113.1630	0.000	1	113.0419	2.068	18	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]SiH)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5]SiH)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC3){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Si<4>,2|C<3>,2|C<4>,3|H<1>}	114.0510	0.000	2	114.0510	0.000	2	113.0419	2.068	18	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	112.2807	0.466	3	112.2807	0.217	3	113.0419	2.068	18	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]C)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]HH){1|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	111.5560	0.546	2	111.5560	0.298	2	113.0419	2.068	18	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|Ru<9>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(CH3){1|Ru<9>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	116.6360	0.000	1	116.6360	0.000	1	113.0419	2.068	18	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	111.6025	0.808	2	111.6025	0.653	2	113.0419	2.068	18	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]N)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]N)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	114.1925	1.115	2	114.1925	1.243	2	113.0419	2.068	18	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	112.7858	1.015	4	112.7858	1.029	4	113.0419	2.068	18	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	114.1670	0.000	1	114.1670	0.000	1	113.0419	2.068	18	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO){1|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,1|S<4>,2|H<1>,3|C<3>}	112.6220	0.000	1	111.8620	1.155	2	111.7440	0.882	7	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO){4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,2|H<1>,4|C<3>}	111.1020	0.000	1	111.8620	1.155	2	111.7440	0.882	7	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Fe<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|S<4>,3|C<3>,3|H<1>}	111.4620	0.847	2	111.2000	0.565	3	111.7440	0.882	7	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Ru<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|S<4>,3|C<3>,3|H<1>}	110.6760	0.000	1	111.2000	0.565	3	111.7440	0.882	7	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO){1|Pd<4>,1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|S<4>,3|C<3>,3|H<1>}	113.1900	0.000	1	113.1900	0.000	1	111.7440	0.882	7	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,3|C<3>,3|H<1>}	111.6940	0.000	1	111.6940	0.000	1	111.7440	0.882	7	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C[6])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(C[6]C[6]2H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C[6])(C[6a]C[6a]2)(H){1|Pt<4>,2|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(C[6]C[6]2H){1|Pt<4>,2|C<4>,5|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	112.1545	0.459	4	112.1545	0.211	4	112.1545	0.211	4	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]2S[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]CC)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]2S[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){10|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]CC){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<2>,2|H<1>,4|C<3>}	114.4850	0.824	2	114.4850	0.680	2	114.4850	0.680	2	112.8280	1.783	41	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	3:3:4:	N[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[5]CuC)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C[5]N[5]2H)	C[5](N[5]C[5]CuC)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|N<3>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H){1|Cu<5>,1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C[5]N[5]2H){1|Cu<5>,1|C<3>,3|C<4>,3|H<1>}	115.3280	0.000	1	115.3280	0.000	1	115.3280	0.000	1	115.3280	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:2:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]N[6a])(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]N[6a])(N[5]C[5]H)(H){1|N<3>,1|O<1>,3|C<3>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,2|C<4>,4|H<1>}	111.2790	0.000	1	111.2790	0.000	1	111.2790	0.000	1	111.2790	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[3,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[3]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]CH)(H)	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[3,5]C[3,5]C[3]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){4|H<1>,5|C<3>}	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]CH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	112.9320	1.543	2	112.9320	2.381	2	112.9320	2.381	2	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|N<3>,1|O<1>,3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,7|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	113.4760	0.000	1	113.4760	0.000	1	114.3017	0.874	3	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,5]C[6a]H)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,5]C[6a]H)(H){1|C<4>,1|N<3>,1|O<1>,6|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	114.7145	0.852	2	114.7145	0.726	2	114.3017	0.874	3	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5,5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]3)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]3)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>,5|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	112.9140	0.000	1	112.9140	0.000	1	112.9140	0.000	1	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.4980	0.000	1	112.4980	0.000	1	114.1033	1.470	4	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|N<3>,1|O<1>,4|H<1>,6|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H){1|H<1>,5|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	114.7915	0.913	2	114.7915	0.833	2	114.1033	1.470	4	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,2|C<4>,4|C<3>,6|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|H<1>,2|C<3>,2|O<2>,3|C<4>}	114.3320	0.000	1	114.3320	0.000	1	114.1033	1.470	4	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]C[6a]H)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|F<1>,1|O<2>,4|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6]C[6a]H)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,5|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	111.7940	0.000	1	111.7940	0.000	1	111.7940	0.000	1	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,2|H<1>,2|O<2>,5|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	112.4660	0.000	1	112.4660	0.000	1	112.8567	0.392	3	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.5790	0.000	1	113.5790	0.000	1	112.8567	0.392	3	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,1|O<2>,5|C<3>,6|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	112.5250	0.000	1	112.5250	0.000	1	112.8567	0.392	3	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){2|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(H){1|H<1>,1|N<3>,1|O<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.4520	0.000	1	114.4520	0.000	1	112.5773	2.667	3	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	111.4620	0.000	1	111.4620	0.000	1	112.5773	2.667	3	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	111.8180	0.000	1	111.8180	0.000	1	112.5773	2.667	3	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]O[5]H)(C[6a]C[6a]2)(N[5]S[5]H)(H)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5]O[5]H)(C[6a]C[6a]2)(N[5]S[5]H)(H){2|H<1>,2|O<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|O<2>,1|S<4>,4|H<1>}	110.2100	0.000	1	110.2100	0.000	1	110.2100	0.000	1	113.1334	2.008	18	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[3,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[3,5]C[3,5]O[3]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO)	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[3,5]C[3,5]O[3]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){2|C<3>,5|H<1>}	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(COO){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	113.7910	0.000	1	113.7910	0.000	1	113.7910	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[3,5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[3,5]C[6a]H)(C[5]N[3,5]C[6a]H)(C[6a]C[6a]2)	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|O<2>,4|H<1>,7|C<3>}	N[5](C[5]C[3,5]C[6a]H)(C[5]N[3,5]C[6a]H)(C[6a]C[6a]2){1|C<4>,1|H<1>,1|O<2>,7|C<3>}	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	110.4330	0.000	1	110.4330	0.000	1	110.4330	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CCO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CCO){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	112.6130	0.000	1	112.6130	0.000	1	112.6130	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:S[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(N[5]S[5]C)(H)	N[5](C[5]C[5,5]C[6a]H)(S[5]N[5,5]OO)(COO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]N[5,5]C[5]H)(C[6a]C[6a]2)(N[5]S[5]C)(H){2|C<3>,2|C<4>,2|O<1>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|S<4>,2|C<3>,3|H<1>}	113.0180	0.000	1	113.0180	0.000	1	113.0180	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5,5]C[6a])(C[6a]C[6a]2)(H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5,5]C[6a])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	112.9400	0.000	1	112.9400	0.000	1	112.9400	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5,6]C)(H)	N[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5,6]C[6a]H)(COO)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5,6]C)(H){1|Br<1>,2|C<3>,2|C<4>,6|H<1>}	N[5](C[5,6]C[4,6]C[5,6]H)(C[5]C[5,6]C[6a]H)(COO){1|Br<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	112.6000	0.000	1	112.6000	0.000	1	112.6000	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]HI)(C[6a]C[6a]2)(N[5]C[5,5]C)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]HI)(C[6a]C[6a]2)(N[5]C[5,5]C)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(CC[6a]O){1|C<4>,1|I<1>,1|O<1>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|I<1>,2|C<3>,2|C<4>,3|H<1>}	115.3160	0.000	1	115.3160	0.000	1	115.3160	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]C)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]C)(H){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(COO){2|C<3>,2|C<4>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.0125	0.107	2	113.0125	0.011	2	113.0125	0.011	2	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<2>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	115.0400	0.000	1	115.0400	0.000	1	115.0400	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[3,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(N[5]C[3,5]C[5])(C[6a]C[6a]2)(H)	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(N[5]C[3,5]C[5])(C[6a]C[6a]2)(H){1|O<1>,2|C<4>,2|H<1>,5|C<3>}	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	114.2000	0.000	1	114.2000	0.000	1	114.2000	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[4]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(N[5]C[4]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[4]C[4]2C)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(N[5]C[4]C[5])(C[6a]C[6a]2)(H){1|O<1>,2|C<4>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[4]C[4]2C)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	114.4170	0.000	1	114.4170	0.000	1	114.4170	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C[6])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6]C[6]2H)(C[5]N[5]Rh)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C[6])(C[6a]C[6a]2)(H){1|Rh<6>,2|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6]C[6]2H)(C[5]N[5]Rh){2|C<4>,4|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	114.7360	0.000	1	114.7360	0.000	1	114.7360	0.000	1	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C[6])(C[6a]C[6a]2)(H)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C[6])(C[6a]C[6a]2)(H){1|O<1>,2|C<4>,3|H<1>,4|C<3>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	113.4165	0.392	2	113.4165	0.154	2	113.4165	0.154	2	113.4641	1.486	15	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	113.6660	0.000	1	113.6660	0.000	1	113.6660	0.000	1	114.8610	2.147	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:P[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]P[5]C)(H)	N[5](C[5]C[6a]C[5]H)(P[5]O[5]CO)(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]P[5]C)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(P[5]O[5]CO)(CC3){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|P<4>,2|C<3>,3|H<1>}	115.4585	1.467	2	115.4585	2.153	2	115.4585	2.153	2	114.8610	2.147	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:2:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]C)(C[6a]C[6a]2)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]C)(C[6a]C[6a]2)(OH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3){1|H<1>,2|F<1>,4|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|C<4>,2|F<1>,2|H<1>,3|C<3>}	113.4390	0.000	1	113.4390	0.000	1	113.4390	0.000	1	113.4390	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:2:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:O-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,3|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|C<4>,3|H<1>,4|C<3>}	113.2570	0.000	1	113.2570	0.000	1	111.4985	6.185	2	111.4985	6.185	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:2:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:O-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]C)(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]C)(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]O[5]O){1|C<4>,2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,4|C<3>}	109.7400	0.000	1	109.7400	0.000	1	111.4985	6.185	2	111.4985	6.185	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:2:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]FF)(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5,5]O)(CH3)	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]FF)(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5,5]O)(CH3){1|N<3>,2|F<1>,3|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|F<1>,2|H<1>}	114.4800	0.000	1	114.4800	0.000	1	114.4800	0.000	1	114.4800	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:3:	3:4:1:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	112.8530	0.000	1	112.8530	0.000	1	113.3545	0.503	2	113.3545	0.503	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:3:	3:4:1:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|H<1>,1|O<2>,5|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<2>,3|H<1>,4|C<3>}	113.8560	0.000	1	113.8560	0.000	1	113.3545	0.503	2	113.3545	0.503	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:3:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:B[5]-3:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6a]C[6a]2)(B[5]O[5]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5]C[5])(CH3)	C[6a](C[5]B[5]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[6]H)(N[5]C[5,6a]C)(C[6a]C[6a]2)(B[5]O[5]2){3|C<4>,3|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5]C[5])(CH3){1|C<4>,2|H<1>,2|O<2>,4|C<3>}	C[6a](C[5]B[5]C[5]N[5])(C[6a]C[6a]H)2{2|C<4>,2|O<2>,3|C<3>,3|H<1>}	111.8890	0.000	1	111.8890	0.000	1	111.8890	0.000	1	110.2877	2.068	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:3:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:N[5]-3:C[6a]-3:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]2)(N[5]C[5,6a]C)2(C[6a]C[6a]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N[5])(CH3)	C[6a](C[5]C[5]N[5]2)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]2)(N[5]C[5,6a]C)2(C[6a]C[6a]2){2|C<4>,2|H<1>,8|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N[5])(CH3){1|C<4>,1|H<1>,2|N<3>,5|C<3>}	C[6a](C[5]C[5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	109.4870	0.537	2	109.4870	0.289	2	109.4870	0.289	2	110.2877	2.068	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(H){1|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{4|C<3>,4|H<1>}	110.9070	0.000	1	110.9070	0.000	1	111.2287	0.079	3	111.2287	0.079	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5])(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5])(H){1|C<4>,1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	111.3895	0.043	2	111.3895	0.002	2	111.2287	0.079	3	111.2287	0.079	3	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(CNO)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(CNO){1|O<1>,3|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,3|C<3>,3|H<1>}	112.7260	0.000	1	112.7260	0.000	1	112.7260	0.000	1	112.7260	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(COO)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]CO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(COO){1|O<2>,4|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]CO){5|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	112.4930	0.127	2	112.4930	0.016	2	112.4930	0.016	2	112.4930	0.016	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:3:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5,5]HH)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5]H)(COO){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5,5]HH)(H){1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	111.9910	0.000	1	111.9910	0.000	1	111.9910	0.000	1	111.9910	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:3:	4:4:3:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:C-3:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5,6]C[6a])(C[6a]C[6a]2)(COO)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5,6]C[6a]C)(C[6a]C[6a]2)	C[6a](C[5]C[5,6]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5,6]C[6a])(C[6a]C[6a]2)(COO){1|N<3>,5|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5,6]C[6a]C)(C[6a]C[6a]2){1|C<4>,5|H<1>,6|C<3>}	C[6a](C[5]C[5,6]N[5]C)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	113.8110	0.000	1	113.8110	0.000	1	113.8110	0.000	1	113.8110	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:4:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]HH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(COO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]HH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(COO){1|O<2>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<2>,3|H<1>,4|C<3>}	111.4180	0.000	1	111.4180	0.000	1	110.9630	0.414	2	110.9630	0.414	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:4:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(COO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CH3){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(COO){1|O<2>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<2>,3|H<1>,4|C<3>}	110.5080	0.000	1	110.5080	0.000	1	110.9630	0.414	2	110.9630	0.414	2	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:4:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CH3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CH3){1|H<1>,2|C<4>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|H<1>,3|C<3>,3|C<4>}	111.6130	0.000	1	111.6130	0.000	1	111.6130	0.000	1	111.6130	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:4:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:P-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(PO3)	N[5](C[5]C[6a]C[5]P)(C[5]O[5]S)(H)	C[6a](C[5]C[5]N[5]P)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(PO3){1|S<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]P)(C[5]O[5]S)(H){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]P)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	113.2090	0.000	1	113.2090	0.000	1	113.2090	0.000	1	113.2090	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP2	C[5]	N[5]	C[6a]	4:3:3:4:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[6,6a]C[6]N[5])(C[6a]C[6a]2)(N[5]C[5]C)(CH3)	N[5](C[5]C[5,6]C[6a]C)(C[5]N[5]O)(CH3)	C[6a](C[5]C[5,6]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6]C[6,6a]C[6]N[5])(C[6a]C[6a]2)(N[5]C[5]C)(CH3){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	N[5](C[5]C[5,6]C[6a]C)(C[5]N[5]O)(CH3){1|C<4>,4|C<3>}	C[6a](C[5]C[5,6]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	109.0530	0.000	1	109.0530	0.000	1	109.0530	0.000	1	109.0530	0.000	1	112.6027	3.084	1108	112.4606	3.066	1593
474	542	643	0:SP3_SP2_SP3	C[3x5,6]	N[3x5,6]	C[6a]	4:3:2:3:	4:4:4:	4:3:3:	C[5,5,6,6]-4:N[3x5,6]-3:O[5,6]-2:C[6a]-3:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,6]-4:	C[3x5,6]-4:C[6a]-3:C[6a]-3:	C[3x5,6](C[5,5,6,6]C[5,6,6]C[5,6]H)(N[3x5,6]C[5,5,6,6]C[5,6])(O[5,6]C[5,6])(C[6a]C[6a]2)	N[3x5,6](C[3x5,6]C[5,5,6,6]O[5,6]C[6a])(C[5,5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[5,6]HH)	C[6a](C[3x5,6]C[5,5,6,6]N[3x5,6]O[5,6])(C[6a]C[6a]H)2	C[3x5,6](C[5,5,6,6]C[5,6,6]C[5,6]H)(N[3x5,6]C[5,5,6,6]C[5,6])(O[5,6]C[5,6])(C[6a]C[6a]2){1|C<4>,1|O<1>,2|C<3>,8|H<1>}	N[3x5,6](C[3x5,6]C[5,5,6,6]O[5,6]C[6a])(C[5,5,6,6]C[5,6,6]C[5,6]C)(C[5,6]C[5,6]HH){1|O<1>,2|C<3>,5|H<1>}	C[6a](C[3x5,6]C[5,5,6,6]N[3x5,6]O[5,6])(C[6a]C[6a]H)2{2|C<3>,3|H<1>,4|C<4>}	116.5810	0.000	1	116.5810	0.000	1	116.5810	0.000	1	116.5810	0.000	1	116.5810	0.000	1	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[3x5,6]	C[6a]	3:4:3:4:	4:4:2:	4:3:3:	N[3x5,6]-3:C[5,6]-4:C[6a]-3:C[5]-4:	C[5,5,6]-4:C[5,5,6]-4:O[5,5]-2:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](N[3x5,6]C[5,5,6]O[5,5])(C[5,6]C[5,5,6]CH)(C[6a]C[6a]2)(C[5]C[5]HH)	N[3x5,6](C[5,5,6]C[5,6]C[6a]C[5])(C[5,5,6]C[5,6]C[5]H)(O[5,5]C[5,5,6])	C[6a](C[5,5,6]N[3x5,6]C[5,6]C[5])(C[6a]C[6a]H)2	C[5,5,6](N[3x5,6]C[5,5,6]O[5,5])(C[5,6]C[5,5,6]CH)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,2|C<3>,6|H<1>}	N[3x5,6](C[5,5,6]C[5,6]C[6a]C[5])(C[5,5,6]C[5,6]C[5]H)(O[5,5]C[5,5,6]){3|C<3>,8|H<1>}	C[6a](C[5,5,6]N[3x5,6]C[5,6]C[5])(C[6a]C[6a]H)2{1|O<2>,2|C<3>,3|C<4>,5|H<1>}	111.6610	0.000	1	111.6610	0.000	1	111.6610	0.000	1	111.6610	0.000	1	111.6610	0.000	1	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[6a]	3:4:3:3:	4:4:4:	4:3:3:	N[5,5]-3:C[5,6]-4:C[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:C-4:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]N[5,6]O)(C[6a]C[6a]2)	N[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a])(CC[6a]HH)	C[6a](C[5,5,6]C[5,6]2N[5,5])(C[6a]C[6a]H)2	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]N[5,6]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a])(CC[6a]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[6a](C[5,5,6]C[5,6]2N[5,5])(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|O<1>,3|C<4>,4|H<1>}	115.1450	0.000	1	115.1450	0.000	1	115.1450	0.000	1	115.1450	0.000	1	114.1717	0.879	3	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C[6a]	4:3:4:3:	4:4:3:	4:3:3:	C[5,5,6]-4:N[5,5]-3:C[5,6]-4:C[6a]-3:	C[5,5,6]-4:P[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5]P[5,5,6]C[6a])(C[5,6]C[5,6]HH)(C[6a]C[6a]2)	N[5,5](C[5,5,6]C[5,5,6]C[5,6]C[6a])(P[5,5,6]C[5,5,6]C[5,6]W)(C[6a]C[6a]2)	C[6a](C[5,5,6]C[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5]P[5,5,6]C[6a])(C[5,6]C[5,6]HH)(C[6a]C[6a]2){1|N<3>,1|O<1>,1|W<6>,5|C<3>,5|H<1>}	N[5,5](C[5,5,6]C[5,5,6]C[5,6]C[6a])(P[5,5,6]C[5,5,6]C[5,6]W)(C[6a]C[6a]2){6|C<3>,8|H<1>}	C[6a](C[5,5,6]C[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]H)2{1|P<4>,2|C<4>,3|C<3>,5|H<1>}	113.6850	0.581	2	113.6850	0.338	2	113.6850	0.338	2	113.6850	0.338	2	114.1717	0.879	3	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[6,6a]	3:4:3:3:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,5,6]-4:N[5,6]-3:C[5]-3:	C[5,5,6]-4:C[5,6]-4:C[6]-4:	C[5,5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(N[5,6]C[5,6]C[6])(C[5]O[5]O)	N[5,6](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)	C[6,6a](C[5,5,6]C[5,5,6]N[5,6]C[5])(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(N[5,6]C[5,6]C[6])(C[5]O[5]O){1|N<3>,1|O<1>,2|C<4>,3|C<3>,7|H<1>}	N[5,6](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5,6]C[5]C[6]H)(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<4>,3|C<3>,6|H<1>}	C[6,6a](C[5,5,6]C[5,5,6]N[5,6]C[5])(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	114.8460	0.000	1	114.8460	0.000	1	114.8460	0.000	1	114.8460	0.000	1	114.8460	0.000	1	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH)	C[6a](C[5,5,6]C[5,5,6]N[5,6]2)(C[6a]C[6a]H)2	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|C<4>,2|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	C[6a](C[5,5,6]C[5,5,6]N[5,6]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.0436	0.792	8	112.0436	0.627	8	112.2186	0.462	20	112.2186	0.462	20	112.1691	0.446	22	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH)	C[6a](C[5,5,6]C[5,5,6]N[5,6]2)(C[6a]C[6a]H)2	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|O<2>,2|C<4>,2|O<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH){1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5,6]C[5,5,6]N[5,6]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.5160	0.714	4	112.5160	0.510	4	112.2186	0.462	20	112.2186	0.462	20	112.1691	0.446	22	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]S)(C[6]N[6]HH)	C[6a](C[5,5,6]C[5,5,6]N[5,6]2)(C[6a]C[6a]H)2	C[5,5,6](C[5,5,6]N[5,6]2C[6a])(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|C<4>,2|S<1>,4|C<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]S)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	C[6a](C[5,5,6]C[5,5,6]N[5,6]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.2449	0.568	8	112.2449	0.322	8	112.2186	0.462	20	112.2186	0.462	20	112.1691	0.446	22	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C[6a]	4:3:3:3:	4:4:3:	4:3:3:	C[5,5]-4:N[5,6]-3:N[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[6a]-3:C[6a]-3:	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]O)	C[6a](C[5,5,6]C[5,5]N[5,6]2)(C[6a]C[6a]H)2	C[5,5,6](C[5,5]C[6a]N[5]2)(N[5,6]C[5]C[6])2(C[6a]C[6a]2){1|N<3>,2|O<1>,4|C<3>,8|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]O){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5,6]C[5,5]N[5,6]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	111.6745	0.211	2	111.6745	0.045	2	111.6745	0.045	2	111.6745	0.045	2	112.1691	0.446	22	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[5]	C[6,6a]	3:4:3:3:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,5,6]-4:C[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(C[5]O[5]O)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3)	C[6,6a](C[5,5,6]C[5,5,6]C[5]N[5])(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(C[5]O[5]O)(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,2|C<3>,6|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6,6a](C[5,5,6]C[5,5,6]C[5]N[5])(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	113.4880	0.000	1	114.0012	0.278	4	114.0012	0.278	4	114.0012	0.278	4	112.6086	3.268	7	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[5]	C[6,6a]	3:4:3:3:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,5,6]-4:C[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-4:C-4:	C[5,5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(C[5]O[5]O)(N[5]C[5]C)	N[5](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3)	C[6,6a](C[5,5,6]C[5,5,6]C[5]N[5])(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5,6]C[5]2C[6])(C[5]O[5]O)(N[5]C[5]C){1|N<3>,1|O<1>,3|C<3>,6|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]C[5])(C[5]C[5]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6,6a](C[5,5,6]C[5,5,6]C[5]N[5])(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	114.1723	0.491	3	114.0012	0.278	4	114.0012	0.278	4	114.0012	0.278	4	112.6086	3.268	7	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5,6]	N[5]	C[6,6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5,6]-4:C[6,6a]-3:N[5]-3:N[5]-3:	C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,5,6](C[5,5,6]C[6,6a]N[5]2)(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)2	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H)	C[6,6a](C[5,5,6]C[5,5,6]N[5]2)(C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H)	C[5,5,6](C[5,5,6]C[6,6a]N[5]2)(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)2{1|N<2>,2|O<1>,3|C<3>,3|H<1>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[5,5,6]C[5,5,6]N[5]2)(C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H){1|N<2>,2|N<3>,3|H<1>,4|C<3>}	110.7517	0.580	3	110.7517	0.336	3	110.7517	0.336	3	110.7517	0.336	3	112.6086	3.268	7	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5,6]	C[6a]	3:4:3:3:	4:4:3:	4:3:3:	N[5,5,6]-3:C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5,6]-4:N[5,6]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5,6]C[5,6]N[5,6])(C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	N[5,5,6](C[5,5]C[5,5]C[6a]C[5])(C[5,6]C[6a]C[6]O[5])(N[5,6]C[5,5]C[5,6])	C[6a](C[5,5]N[5,5,6]C[5,5]C[5])(C[6a]C[6a]H)2	C[5,5](N[5,5,6]C[5,6]N[5,6])(C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	N[5,5,6](C[5,5]C[5,5]C[6a]C[5])(C[5,6]C[6a]C[6]O[5])(N[5,6]C[5,5]C[5,6]){1|C<4>,1|O<1>,4|H<1>,7|C<3>}	C[6a](C[5,5]N[5,5,6]C[5,5]C[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	115.1590	0.000	1	115.1590	0.000	1	115.1590	0.000	1	115.1590	0.000	1	114.4395	1.035	2	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5,6]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5,6]-4:N[5,5,6]-3:C[6a]-3:H-1:	C[5,5]-4:C[5,6]-4:S[5,6]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(N[5,5,6]C[5,6]S[5,6])(C[6a]C[6a]2)(H)	N[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(S[5,6]O[5,6]OO)	C[6a](C[5,5]C[5,5,6]N[5,5,6]H)(C[6a]C[6a]H)2	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(N[5,5,6]C[5,6]S[5,6])(C[6a]C[6a]2)(H){2|C<3>,2|O<1>,6|H<1>}	N[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(S[5,6]O[5,6]OO){2|C<3>,3|H<1>}	C[6a](C[5,5]C[5,5,6]N[5,5,6]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,1|S<4>,2|C<4>,3|H<1>}	113.7200	0.000	1	113.7200	0.000	1	113.7200	0.000	1	113.7200	0.000	1	114.4395	1.035	2	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:2:2:	4:3:4:	4:3:3:	C[6a]-3:N[5,5]-3:O[5]-2:O[5]-2:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(O[5]C[5])(O[5]N[5])	N[5,5](C[5,5]C[6a]O[5]2)(C[5]C[6a]N[5])(C[5]C[5]HH)	C[6a](C[5,5]N[5,5]O[5]2)(C[6a]C[6a]H)2	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(O[5]C[5])(O[5]N[5]){3|C<3>,6|H<1>}	N[5,5](C[5,5]C[6a]O[5]2)(C[5]C[6a]N[5])(C[5]C[5]HH){2|H<1>,4|C<3>}	C[6a](C[5,5]N[5,5]O[5]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|C<4>,2|H<1>}	114.6140	0.000	1	114.6140	0.000	1	114.6140	0.000	1	114.6140	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:2:4:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:S[5]-2:C[5]-4:	C[5,5]-4:C[5,6a]-3:C[5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(S[5]C[5,6a])(C[5]C[5]CH)	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)	C[6a](C[5,5]N[5,5]C[5]S[5])(C[6a]C[6a]H)2	C[5,5](N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(S[5]C[5,6a])(C[5]C[5]CH){5|C<3>,5|H<1>}	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H){4|H<1>,7|C<3>}	C[6a](C[5,5]N[5,5]C[5]S[5])(C[6a]C[6a]H)2{2|C<4>,3|H<1>,4|C<3>}	111.5573	0.551	3	111.5573	0.304	3	111.5573	0.304	3	111.5573	0.304	3	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5,5]-3:O[5]-2:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5,5]C[5]2)(O[5]C[5])	N[5,5](C[5,5]C[5,6a]C[6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]CH)	C[6a](C[5,5]C[5,6a]N[5,5]O[5])(C[6a]C[6a]H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5,5]C[5]2)(O[5]C[5]){1|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]CH){1|O<1>,4|C<3>}	C[6a](C[5,5]C[5,6a]N[5,5]O[5])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,5|C<3>}	113.2440	0.000	1	113.2440	0.000	1	113.2440	0.000	1	113.2440	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6a]-3:N[5,5]-3:Ge[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C)	N[5,5](C[5,5]C[6a]Ge[5]N[5])(C[5]C[6a]N[5])(C[5]C[5]H)	C[6a](C[5,5]N[5,5]Ge[5]N[5])(C[6a]C[6a]H)2	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(Ge[5]N[5]I)(N[5]C[5]C){4|C<3>,4|H<1>}	N[5,5](C[5,5]C[6a]Ge[5]N[5])(C[5]C[6a]N[5])(C[5]C[5]H){1|H<1>,1|I<1>,6|C<3>}	C[6a](C[5,5]N[5,5]Ge[5]N[5])(C[6a]C[6a]H)2{1|I<1>,1|N<3>,2|H<1>,5|C<3>}	109.8890	0.000	1	109.8890	0.000	1	109.8890	0.000	1	109.8890	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:3:3:	4:3:4:	4:3:3:	N[5,5]-3:C[5,5]-3:C[5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C[5,5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[3x5]N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)	C[6a](C[5,5]C[5,5]N[5,5]C[5])(C[6a]C[6a]H)2	C[5,5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[3x5]N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|N<3>,2|C<4>,3|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H){1|C<4>,1|N<2>,1|O<1>,2|H<1>,6|C<3>}	C[6a](C[5,5]C[5,5]N[5,5]C[5])(C[6a]C[6a]H)2{1|N<2>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	114.3185	0.564	2	114.3185	0.318	2	114.3185	0.318	2	114.3185	0.318	2	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:N[5,5]-3:C[6a]-3:C[5]-3:	C[5,5]-4:S[5]-4:C[5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[6a]C[6a]2)(C[5]C[5]C)	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]HH)	C[6a](C[5,5]C[5,6a]N[5,5]C[5])(C[6a]C[6a]H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[6a]C[6a]2)(C[5]C[5]C){2|O<1>,4|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]HH){1|H<1>,5|C<3>}	C[6a](C[5,5]C[5,6a]N[5,5]C[5])(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,5|C<3>}	109.1660	0.000	1	109.1660	0.000	1	109.1660	0.000	1	109.1660	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:3:4:	4:3:3:	4:3:3:	N[5,5]-3:N[5]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[5]C[5]HH)	N[5,5](C[5,5]C[6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	C[6a](C[5,5]N[5,5]C[5]N[5])(C[6a]C[6a]H)2	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|O<1>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){4|C<3>,6|H<1>}	C[6a](C[5,5]N[5,5]C[5]N[5])(C[6a]C[6a]H)2{1|C<4>,4|C<3>,5|H<1>}	113.3620	0.000	1	113.3620	0.000	1	113.3620	0.000	1	113.3620	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5,5]-3:C[5]-4:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]HH)	C[6a](C[5,5]C[5,6a]N[5,5]C[5])(C[6a]C[6a]H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH){1|O<1>,2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]HH){2|C<4>,2|H<1>,4|C<3>}	C[6a](C[5,5]C[5,6a]N[5,5]C[5])(C[6a]C[6a]H)2{2|C<4>,4|C<3>,4|H<1>}	112.3630	0.000	1	112.3630	0.000	1	112.3630	0.000	1	112.3630	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:4:2:	4:4:3:	4:3:2:	C[6a]-3:N[5,5]-3:C[5]-4:O[5]-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:N[6a]-2:	C[5,5](C[6a]C[6a]N[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5])	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O)	C[6a](C[5,5]N[5,5]C[5]O[5])(C[6a]C[6a]H)(N[6a]C[6a])	C[5,5](C[6a]C[6a]N[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5]){1|O<1>,3|C<3>,6|H<1>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O){1|N<2>,3|C<3>,6|H<1>}	C[6a](C[5,5]N[5,5]C[5]O[5])(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,3|H<1>,4|C<4>}	111.4295	0.309	2	111.4295	0.095	2	111.4295	0.095	2	111.4295	0.095	2	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:4:3:	4:3:3:	4:3:3:	N[5,5]-3:C[5,5]-3:C[5]-4:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5]C[5,6a]C[5])(C[5,5]C[5,5]N[5])(C[5]C[5,6a]FF)(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)	C[6a](C[5,5]C[5,5]N[5,5]C[5])(C[6a]C[6a]H)2	C[5,5](N[5,5]C[5,6a]C[5])(C[5,5]C[5,5]N[5])(C[5]C[5,6a]FF)(C[6a]C[6a]2){1|O<1>,2|C<4>,2|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O){1|C<4>,1|H<1>,1|N<2>,2|F<1>,5|C<3>}	C[6a](C[5,5]C[5,5]N[5,5]C[5])(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|F<1>,2|H<1>,4|C<3>}	112.6575	0.315	2	112.6575	0.099	2	112.6575	0.099	2	112.6575	0.099	2	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:4:3:	4:3:4:	4:3:3:	N[5,5]-3:C[5,5]-3:C[5]-4:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C[5,5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[3x5]N[5])(C[5]C[5,6a]FF)(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H)	C[6a](C[5,5]C[5,5]N[5,5]C[5])(C[6a]C[6a]H)2	C[5,5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[3x5]N[5])(C[5]C[5,6a]FF)(C[6a]C[6a]2){1|N<3>,2|C<4>,3|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5,5]C[3x5]N[5]H){1|C<4>,1|N<2>,2|F<1>,2|H<1>,6|C<3>}	C[6a](C[5,5]C[5,5]N[5,5]C[5])(C[6a]C[6a]H)2{1|N<2>,2|C<4>,2|F<1>,2|H<1>,3|C<3>}	113.7920	0.000	1	113.7920	0.000	1	113.7920	0.000	1	113.7920	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:4:3:	4:4:3:	3:4:3:	C[6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[6a,6a]-3:C[5,5]-4:C[6a]-3:	C[5,5](C[6a]C[6a,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(C[5]N[5]O)	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,5]N[5,5]C[5]2)(C[6a]C[6a]H)	C[5,5](C[6a]C[6a,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(C[5]N[5]O){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,5]N[5,5]C[5]2)(C[6a]C[6a]H){1|N<3>,1|O<1>,3|C<4>,3|H<1>,4|C<3>}	111.1040	0.000	1	111.1040	0.000	1	111.1040	0.000	1	111.1040	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:4:3:	4:4:3:	4:3:3:	C[6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]N)	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	C[6a](C[5,5]N[5,5]C[5]2)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]N){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	C[6a](C[5,5]N[5,5]C[5]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,1|N<3>,2|C<3>,2|C<4>,4|H<1>}	112.8170	0.000	1	112.8170	0.000	1	113.2185	0.322	2	113.2185	0.322	2	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:4:3:	4:4:3:	4:3:3:	C[6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	C[6a](C[5,5]N[5,5]C[5]2)(C[6a]C[6a]H)2	C[5,5](C[6a]C[6a]2)(N[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,5|H<1>}	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5,5]N[5,5]C[5]2)(C[6a]C[6a]H)2{1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	113.6200	0.000	1	113.6200	0.000	1	113.2185	0.322	2	113.2185	0.322	2	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:3:4:4:	4:3:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:C[5]-4:	C[5,5]-4:C[5]-3:N[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)2	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]C)(N[5]C[5]C)	C[6a](C[5,5]N[5,5]C[5]2)(C[6a]C[6a]H)2	C[5,5](N[5,5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)2{1|C<4>,1|O<2>,3|H<1>,4|C<3>}	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]C)(N[5]C[5]C){1|O<2>,3|C<3>,5|H<1>}	C[6a](C[5,5]N[5,5]C[5]2)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,6|H<1>}	113.0660	0.000	1	113.0660	0.000	1	113.0660	0.000	1	113.0660	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:4:3:2:	3:4:4:	4:3:3:	N[5,5]-3:C[5]-4:C[6a]-3:N[5]-2:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(N[5]C[5])	N[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[6a]C[5]N[5])(C[5]C[5]HH)	C[6a](C[5,5]N[5,5]C[5]N[5])(C[6a]C[6a]H)2	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HH)(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,5|C<3>}	N[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[6a]C[5]N[5])(C[5]C[5]HH){2|H<1>,6|C<3>}	C[6a](C[5,5]N[5,5]C[5]N[5])(C[6a]C[6a]H)2{1|C<4>,4|C<3>,4|H<1>}	111.5070	0.000	1	111.5070	0.000	1	111.5070	0.000	1	111.5070	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:4:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[5]-4:N[5,5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]H)(N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)	C[6a](C[5,5]C[5,6a]N[5,5]C[5])(C[6a]C[6a]H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[6a]H)(N[5,5]C[5,6a]C[5])(C[6a]C[6a]2){1|O<1>,3|H<1>,8|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O){2|H<1>,7|C<3>}	C[6a](C[5,5]C[5,6a]N[5,5]C[5])(C[6a]C[6a]H)2{3|H<1>,7|C<3>}	110.2040	0.000	1	110.2040	0.000	1	110.2040	0.000	1	110.2040	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	3:4:3:3:	4:4:3:	4:3:3:	C[5,6a]-3:C[5]-4:N[5,5]-3:C[6a]-3:	C[5,5]-4:S[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,5]C[5]S[5])(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O)	C[6a](C[5,5]C[5,6a]N[5,5]C[5])(C[6a]C[6a]H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,5]C[5]S[5])(C[6a]C[6a]2){3|O<1>,5|H<1>,6|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O){3|H<1>,5|C<3>}	C[6a](C[5,5]C[5,6a]N[5,5]C[5])(C[6a]C[6a]H)2{1|C<4>,1|S<4>,3|H<1>,5|C<3>}	110.8240	0.000	1	110.8240	0.000	1	110.8240	0.000	1	110.8240	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	4:3:3:3:	4:3:3:	4:3:3:	C[5,6]-4:N[5,5]-3:N[5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2)	N[5,5](C[5,5]C[5,6]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)	C[6a](C[5,5]C[5,6]N[5,5]N[5])(C[6a]C[6a]H)2	C[5,5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2){1|O<1>,2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O){2|C<4>,4|C<3>,4|H<1>}	C[6a](C[5,5]C[5,6]N[5,5]N[5])(C[6a]C[6a]H)2{2|C<4>,4|C<3>,4|H<1>}	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C[6a]	4:3:3:3:	4:4:3:	4:3:3:	C[5]-4:N[5,5]-3:C[6a]-3:C[5]-3:	C[5,5]-4:S[5]-4:C[5]-3:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5]C[6a]N[5]C)(N[5,5]C[5]S[5])(C[6a]C[6a]2)(C[5]N[5]O)	N[5,5](C[5,5]C[6a]C[5]2)(S[5]N[5]OO)(C[5]N[5]H)	C[6a](C[5,5]N[5,5]C[5]2)(C[6a]C[6a]H)2	C[5,5](C[5]C[6a]N[5]C)(N[5,5]C[5]S[5])(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5,5](C[5,5]C[6a]C[5]2)(S[5]N[5]OO)(C[5]N[5]H){1|C<4>,1|O<1>,4|C<3>}	C[6a](C[5,5]N[5,5]C[5]2)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,1|O<1>,1|S<4>,2|H<1>,4|C<3>}	109.9630	0.000	1	109.9630	0.000	1	109.9630	0.000	1	109.9630	0.000	1	112.0827	2.292	25	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	3:3:3:4:	4:3:1:	4:3:3:	N[5,5]-3:N[5]-3:C[6a]-3:C[5]-4:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[5]C[5]HH)	N[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(H)	C[6a](C[5,5]N[5,5]C[5]N[5])(C[6a]C[6a]H)2	C[5,5](N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[5,5]N[5,5]C[5]N[5])(C[6a]C[6a]H)2{1|C<4>,4|C<3>,5|H<1>}	110.2650	0.000	1	110.2650	0.000	1	110.2650	0.000	1	110.2650	0.000	1	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	3:4:3:2:	4:3:2:	4:3:3:	N[5]-3:C[5,5]-4:C[6a]-3:O[5]-2:	C[5,5]-4:C[6a]-3:O[5]-2:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](N[5]C[6a]O[5])(C[5,5]C[5]2H)(C[6a]C[6a]2)(O[5]C[5])	N[5](C[5,5]C[5,5]C[6a]O[5])(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2	C[5,5](N[5]C[6a]O[5])(C[5,5]C[5]2H)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,4|C<3>,7|H<1>}	N[5](C[5,5]C[5,5]C[6a]O[5])(C[6a]C[6a]2)(O[5]C[5]){3|C<4>,4|C<3>,4|H<1>}	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2{1|O<2>,2|C<3>,3|C<4>,3|H<1>}	110.5150	0.000	1	110.5150	0.000	1	110.5150	0.000	1	110.5150	0.000	1	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:2:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:O[5]-2:	C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(N[5]O[5]C)(O[5]N[5])	N[5](C[5,5]C[5,5]C[6a]O[5])(O[5]C[5])(CH3)	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(N[5]O[5]C)(O[5]N[5]){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,5]C[6a]O[5])(O[5]C[5])(CH3){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2{1|N<2>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	109.0720	0.000	1	109.5233	0.317	3	109.5233	0.317	3	109.5233	0.317	3	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:2:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:O[5]-2:	C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(N[5]O[5]C)(O[5]N[5])	N[5](C[5,5]C[5,5]C[6a]O[5])(O[5]C[5])(CH3)	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(N[5]O[5]C)(O[5]N[5]){3|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]O[5])(O[5]C[5])(CH3){1|N<2>,3|C<3>,3|H<1>}	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2{1|N<2>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	109.7490	0.573	2	109.5233	0.317	3	109.5233	0.317	3	109.5233	0.317	3	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:3:4:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:O[5]-2:	C[5,5]-4:C[5,6a]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5])	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(CH3)	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]O[5])(C[5,6a]C[5,6a]C[6a])(CH3){1|H<1>,3|C<4>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]H)2{2|H<1>,3|C<3>,4|C<4>}	112.3190	0.000	1	112.3190	0.000	1	112.3190	0.000	1	112.3190	0.000	1	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:2:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:S[5]-2:	C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5,6a])	N[5](C[5,5]C[5,5]C[6a]S[5])(C[5,5]C[5,5]C[5]C)(CH3)	C[6a](C[5,5]C[5,5]N[5]S[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5,6a]){1|C<4>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5,5]C[6a]S[5])(C[5,5]C[5,5]C[5]C)(CH3){1|H<1>,1|O<1>,1|O<2>,6|C<3>}	C[6a](C[5,5]C[5,5]N[5]S[5])(C[6a]C[6a]H)2{3|C<3>,3|C<4>,3|H<1>}	112.0430	0.000	1	112.0430	0.000	1	112.0430	0.000	1	112.0430	0.000	1	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5]-4:C[5,6a]-3:N[5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5,6a]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]H)(C[6a]C[6a]2)	N[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(H)	C[6a](C[5,5]C[5,6a]C[5,5]N[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5,6a]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]H)(C[6a]C[6a]2){1|O<2>,3|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|N<3>,7|C<3>}	C[6a](C[5,5]C[5,6a]C[5,5]N[5])(C[6a]C[6a]H)2{1|N<3>,3|H<1>,6|C<3>}	111.6840	0.133	2	111.6840	0.018	2	111.6840	0.018	2	112.2772	0.428	13	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]H)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|N<3>,4|C<3>,4|H<1>}	112.4989	0.564	10	112.4989	0.318	10	112.4989	0.318	10	112.2772	0.428	13	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:1:	4:3:3:	C[5,6]-4:N[5,5]-3:N[5]-3:C[6a]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2)	N[5](C[5,5]C[5,6]N[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(H)	C[6a](C[5,5]C[5,6]N[5,5]N[5])(C[6a]C[6a]H)2	C[5,5](C[5,6]C[5,6]C[6]H)(N[5,5]C[5,6a]C[5])(N[5]C[5,6a]H)(C[6a]C[6a]2){1|O<1>,2|C<4>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5,6]N[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(H){2|C<4>,2|H<1>,5|C<3>}	C[6a](C[5,5]C[5,6]N[5,5]N[5])(C[6a]C[6a]H)2{2|C<4>,4|C<3>,4|H<1>}	111.2470	0.000	1	111.2470	0.000	1	111.2470	0.000	1	112.2772	0.428	13	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	113.8115	1.196	2	113.8115	1.430	2	113.2078	0.660	6	113.2078	0.660	6	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	113.3370	0.071	2	113.0907	0.185	3	113.2078	0.660	6	113.2078	0.660	6	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.5980	0.000	1	113.0907	0.185	3	113.2078	0.660	6	113.2078	0.660	6	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:N[5]-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2	C[5,5](C[5,5]C[6a]N[5]2)(C[6a]C[6a]2)(N[5]C[5]C)2{2|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5,5]C[5,5]N[5]2)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,2|N<3>,4|C<3>}	112.3520	0.000	1	112.3520	0.000	1	113.2078	0.660	6	113.2078	0.660	6	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:3:4:3:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:C[5]-4:N[5]-3:	C[5,5]-4:C[5]-4:S-4:	C[5,5]-4:C[6a]-3:C[6a]-3:	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5,5]C[5,5]C[5]N[5])(C[6a]C[6a]H)2	C[5,5](C[5,5]C[5]2H)(C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S){3|C<3>,8|H<1>}	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	C[6a](C[5,5]C[5,5]C[5]N[5])(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|S<4>,3|C<4>,5|H<1>}	112.6980	0.000	1	112.6980	0.000	1	112.6980	0.000	1	112.6980	0.000	1	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,5]	N[5]	C[6a]	4:4:3:3:	4:3:1:	4:3:3:	C[5,5]-4:P[5,5]-4:C[6a]-3:N[5]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5]-4:C[6a,6a]-3:C[6a]-3:	C[5,5](C[5,5]P[5,5]C[6a]N[5])(P[5,5]C[5,6a]O[5]O)(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]H)	N[5](C[5,5]C[5,5]P[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(H)	C[6a](C[5,5]C[5,5]P[5,5]N[5])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)	C[5,5](C[5,5]P[5,5]C[6a]N[5])(P[5,5]C[5,6a]O[5]O)(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]H){1|O<1>,2|H<1>,9|C<3>}	N[5](C[5,5]C[5,5]P[5,5]C[6a])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,1|P<4>,5|C<3>}	C[6a](C[5,5]C[5,5]P[5,5]N[5])(C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<3>,1|O<1>,1|O<2>,1|P<4>,3|H<1>,6|C<3>}	113.6820	0.000	1	113.6820	0.000	1	113.6820	0.000	1	113.6820	0.000	1	112.1051	1.687	28	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6,6a]	3:3:3:3:	4:4:4:	4:3:3:	C[6,6a]-3:C[6,6]-3:N[5,6]-3:N[5]-3:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6])(N[5,6]C[5]C[6])(N[5]C[5]H)	N[5,6](C[5,6,6]C[6,6a]C[6,6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)	C[6,6a](C[5,6,6]C[6,6]N[5,6]N[5])(C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6])(N[5,6]C[5]C[6])(N[5]C[5]H){1|C<4>,1|N<2>,3|C<3>,7|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[6,6]N[5])(C[5]C[5]HH)(C[6]C[6]HH){1|N<2>,3|C<3>,5|H<1>}	C[6,6a](C[5,6,6]C[6,6]N[5,6]N[5])(C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>,3|C<4>}	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	111.3970	0.000	1	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6,6]	N[5]	C[6,6a]	3:3:3:3:	4:4:1:	4:3:3:	C[6,6a]-3:C[6,6]-3:N[5,6]-3:N[5]-3:	C[5,6,6]-4:C[5]-4:H-1:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6])(N[5,6]C[5]C[6])(N[5]C[5]H)	N[5](C[5,6,6]C[6,6a]C[6,6]N[5,6])(C[5]C[5]HH)(H)	C[6,6a](C[5,6,6]C[6,6]N[5,6]N[5])(C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6a]N[6])(N[5,6]C[5]C[6])(N[5]C[5]H){1|C<4>,1|N<2>,3|C<3>,7|H<1>}	N[5](C[5,6,6]C[6,6a]C[6,6]N[5,6])(C[5]C[5]HH)(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[6,6a](C[5,6,6]C[6,6]N[5,6]N[5])(C[6,6a]C[6,6a]N[6a])(C[6a]C[6a]H){2|C<3>,2|H<1>,2|N<2>,3|C<4>}	111.4720	0.000	1	111.4720	0.000	1	111.4720	0.000	1	111.4720	0.000	1	111.4720	0.000	1	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C[6a]	3:3:3:2:	4:4:3:	4:3:3:	N[5,5,6]-3:C[6]-3:C[6a]-3:O[5]-2:	C[5,5]-4:C[5,6]-4:N[5,6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,5,6]C[5,5]N[5,6])(C[6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])	N[5,5,6](C[5,5]C[5,5]C[6a]C[5])(C[5,6]C[6a]C[6]O[5])(N[5,6]C[5,5]C[5,6])	C[6a](C[5,6]N[5,5,6]C[6]O[5])(C[6a]C[6a]H)2	C[5,6](N[5,5,6]C[5,5]N[5,6])(C[6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5]){1|O<1>,2|H<1>,3|C<3>,4|C<4>}	N[5,5,6](C[5,5]C[5,5]C[6a]C[5])(C[5,6]C[6a]C[6]O[5])(N[5,6]C[5,5]C[5,6]){1|C<4>,1|O<1>,4|H<1>,7|C<3>}	C[6a](C[5,6]N[5,5,6]C[6]O[5])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	108.8850	0.977	4	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C[6a]	3:3:4:3:	4:4:3:	4:3:3:	N[5,5,6]-3:C[6a]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6]-4:N[5,5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C)	N[5,5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)	C[6a](C[5,6]N[5,5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C){2|C<4>,3|C<3>,6|H<1>}	N[5,5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2){1|C<4>,1|O<1>,3|C<3>,7|H<1>}	C[6a](C[5,6]N[5,5,6]C[5]C[6])(C[6a]C[6a]H)2{1|N<3>,2|C<4>,3|C<3>,4|H<1>}	108.5940	0.000	1	108.7055	0.025	2	108.7055	0.025	2	108.7055	0.025	2	108.8850	0.977	4	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C[6a]	3:3:4:3:	4:4:3:	4:3:3:	N[5,5,6]-3:C[6a]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5,6]-4:N[5,5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C)	N[5,5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2)	C[6a](C[5,6]N[5,5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]C){2|C<4>,4|C<3>,5|H<1>}	N[5,5,6](C[5,6]C[6a]C[5]C[6])(C[5,6]C[5]C[6]H)(N[5,5]C[5]2){1|C<4>,1|O<1>,4|C<3>,6|H<1>}	C[6a](C[5,6]N[5,5,6]C[5]C[6])(C[6a]C[6a]H)2{1|N<3>,2|C<4>,3|C<3>,4|H<1>}	108.8170	0.000	1	108.7055	0.025	2	108.7055	0.025	2	108.7055	0.025	2	108.8850	0.977	4	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C[6a]	3:4:3:4:	4:3:4:	4:3:3:	N[5,5,6]-3:C[5,5]-4:C[6a]-3:C[6]-4:	C[5,6]-4:N[5,5]-3:C[5,6]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[6]C[6]HH)	N[5,5,6](C[5,6]C[5,5]C[6a]C[6])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]H)	C[6a](C[5,6]N[5,5,6]C[5,5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,5,6]C[5,6]N[5,5])(C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[6]C[6]HH){1|N<3>,1|O<1>,2|C<4>,4|C<3>,6|H<1>}	N[5,5,6](C[5,6]C[5,5]C[6a]C[6])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]H){1|C<4>,1|O<1>,4|C<3>,8|H<1>}	C[6a](C[5,6]N[5,5,6]C[5,5]C[6])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|C<4>,5|H<1>}	107.8860	0.000	1	107.8860	0.000	1	107.8860	0.000	1	107.8860	0.000	1	108.8850	0.977	4	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,5]-3:C[5,6]-3:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6])(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H)	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6])(H){1|O<2>,2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H){1|C<4>,3|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>,3|C<4>}	116.0890	0.000	1	116.0890	0.000	1	116.0890	0.000	1	116.0890	0.000	1	113.0558	4.343	10	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5]	C[6,6a]	3:3:4:1:	4:3:4:	4:3:3:	C[6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,6a]-3:C[5,5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(C[5,6]C[5]C[6]H)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(C[5,6]C[5]C[6]H)(H){1|C<4>,1|O<2>,5|C<3>,5|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H){1|C<4>,5|C<3>,5|H<1>}	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	110.5820	0.000	1	110.5820	0.000	1	110.5820	0.000	1	110.5820	0.000	1	113.0558	4.343	10	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5]	C[6,6a]	3:3:4:1:	4:4:4:	3:4:3:	C[6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[6a,6a]-3:C[5,6]-4:C[6,6a]-3:	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]C)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]C)(H){1|O<2>,2|C<4>,4|C<3>,6|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,4|C<3>,5|H<1>}	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6]){2|H<1>,4|C<3>,4|C<4>}	115.3960	1.239	2	115.3960	1.535	2	114.8700	1.597	3	114.8700	1.597	3	113.0558	4.343	10	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5]	C[6,6a]	3:3:4:1:	4:4:4:	3:4:3:	C[6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[6a,6a]-3:C[5,6]-4:C[6,6a]-3:	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]C)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]S[5]HH)	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]C)(H){1|C<4>,1|O<2>,1|S<2>,4|C<3>,6|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,3|H<1>,4|C<3>}	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6]){2|H<1>,4|C<3>,4|C<4>}	113.8180	0.000	1	113.8180	0.000	1	114.8700	1.597	3	114.8700	1.597	3	113.0558	4.343	10	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]C)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]C)(H){1|N<3>,2|C<4>,3|C<3>,7|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,4|C<3>,5|H<1>}	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>,4|C<4>}	111.6190	0.000	1	111.6190	0.000	1	111.8554	0.874	5	111.8554	0.874	5	113.0558	4.343	10	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]H)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H)	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]H)(H){1|O<2>,2|C<4>,5|C<3>,5|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H){1|C<4>,4|H<1>,7|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|H<1>,4|C<4>}	113.0930	0.000	1	113.0930	0.000	1	111.8554	0.874	5	111.8554	0.874	5	113.0558	4.343	10	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]H)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]C[5]CH)	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]H)(H){1|O<2>,3|C<3>,3|C<4>,6|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]C[5]CH){1|C<4>,3|C<3>,6|H<1>}	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|Br<1>,1|C<3>,1|H<1>,4|C<4>}	111.4740	0.000	1	111.4740	0.000	1	111.8554	0.874	5	111.8554	0.874	5	113.0558	4.343	10	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]H)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]C[6]H)(H){1|O<2>,2|C<4>,3|C<3>,7|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,3|C<3>,6|H<1>}	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|Br<1>,1|C<3>,1|H<1>,4|C<4>}	112.4320	0.000	1	112.4320	0.000	1	111.8554	0.874	5	111.8554	0.874	5	113.0558	4.343	10	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,5]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,5]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]S[6]H)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a,6a]N[6])(C[6a]O[6a]O)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5,6]C[5]S[6]H)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,3|O<1>,4|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]C[5]HH){1|S<4>,3|C<3>,6|H<1>}	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a,6a]N[6])(C[6a]O[6a]O){1|H<1>,1|S<4>,2|C<3>,4|C<4>}	110.6590	0.000	1	110.6590	0.000	1	111.8554	0.874	5	111.8554	0.874	5	113.0558	4.343	10	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	3:4:3:	C[6,6a]-3:N[5,6]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[6a,6a]-3:C[5,6]-4:C[6,6a]-3:	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]C)(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH)	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]O[6])	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]C)(H){1|O<2>,2|C<4>,4|C<3>,6|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[5]C[6]H)(C[6]C[6]HH){2|C<4>,4|C<3>,5|H<1>}	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]O[6]){2|H<1>,4|C<3>,4|C<4>}	114.5237	1.416	3	114.5237	2.005	3	114.5237	2.005	3	114.5237	2.005	3	113.8526	13.443	7	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(H){1|C<4>,1|O<2>,3|C<3>,8|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH){1|C<4>,4|C<3>,5|H<1>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	109.4960	0.000	1	109.5460	0.005	2	113.0367	36.557	3	113.0367	36.557	3	113.8526	13.443	7	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(H){1|C<4>,1|O<2>,4|C<3>,7|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH){1|C<4>,4|H<1>,5|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|H<1>,4|C<4>}	109.5960	0.000	1	109.5460	0.005	2	113.0367	36.557	3	113.0367	36.557	3	113.8526	13.443	7	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5,6]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(H)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6]C[6,6a]C[5,6]H)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(H){1|C<4>,1|O<2>,5|C<3>,6|H<1>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6]C[6,6a]C[5,6]H)(C[6]C[6]HH){1|C<4>,4|H<1>,7|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,3|H<1>,4|C<4>}	120.0180	0.000	1	120.0180	0.000	1	113.0367	36.557	3	113.0367	36.557	3	113.8526	13.443	7	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[5,6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6]C[5,6]2)(H)	N[5,6](C[5,6]C[5,6a]C[5,6]H)(C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[5]C[6]H)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6]C[5,6]2)(H){1|O<2>,2|C<4>,4|C<3>,6|H<1>}	N[5,6](C[5,6]C[5,6a]C[5,6]H)(C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[5]C[6]H){1|O<1>,1|O<2>,3|C<4>,3|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,3|H<1>,4|C<4>}	114.2870	0.000	1	114.2870	0.000	1	114.2870	0.000	1	114.2870	0.000	1	113.8526	13.443	7	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[5,6]-3:N[5,6]-3:C[6a]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])2(C[6a]C[6a]2)(H)	N[5,6](C[5,6]N[5,6]C[6a]H)(C[5]C[5]HH)(C[6]C[6]HH)	C[6a](C[5,6]N[5,6]2H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5,6](N[5,6]C[5]C[6])2(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,2|C<3>,9|H<1>}	N[5,6](C[5,6]N[5,6]C[6a]H)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[6a](C[5,6]N[5,6]2H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|H<1>,4|C<4>}	111.5505	1.037	2	111.5505	1.076	2	111.5505	1.076	2	111.5505	1.076	2	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:3:2:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[6a]-3:O[5]-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[5]C[5])	N[5,6](C[5,6]C[6,6a]C[6a]O[5])(C[5]C[5]CC)(C[6]C[6]C)	C[6a](C[5,6]C[6,6a]N[5,6]O[5])(C[6a]C[6a]H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[5]C[5]){3|C<4>,5|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[6a]O[5])(C[5]C[5]CC)(C[6]C[6]C){3|H<1>,4|C<3>}	C[6a](C[5,6]C[6,6a]N[5,6]O[5])(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	110.4870	0.000	1	110.4870	0.000	1	110.4870	0.000	1	110.4870	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:4:2:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-3:C[6]-3:	C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[6]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(C[6]O[6]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]CH)(O[5]C[5])	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[6]O[5])(C[6a]C[6a]2)(C[5]C[5]C)(C[6]O[6]O){2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]CH)(O[5]C[5]){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,2|O<2>,3|C<3>}	107.8570	0.000	1	107.8570	0.000	1	107.8570	0.000	1	107.8570	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[6a]-3:C[5]-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]O)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[6]C[6]HH)(C[5]C[5]C)	C[6a](C[5,6]C[6,6a]N[5,6]C[5])(C[6a]C[6a]H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,5|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[6]C[6]HH)(C[5]C[5]C){1|O<1>,2|H<1>,5|C<3>}	C[6a](C[5,6]C[6,6a]N[5,6]C[5])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,2|H<1>,5|C<3>}	109.3450	0.000	1	109.3450	0.000	1	109.3450	0.000	1	109.3450	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:N[5,6]-3:C[6a]-3:C[6]-3:	C[5,6]-4:C[6,6]-4:S[5]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6]S[5])(C[6a]C[6a]2)(C[6]C[6]C)	N[5,6](C[5,6]C[5,6a]C[6a]C[6])(C[6,6]N[6,6]C[6]H)(S[5]C[5,6a]OO)	C[6a](C[5,6]C[5,6a]N[5,6]C[6])(C[6a]C[6a]H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6]S[5])(C[6a]C[6a]2)(C[6]C[6]C){1|N<3>,2|O<1>,4|H<1>,6|C<3>}	N[5,6](C[5,6]C[5,6a]C[6a]C[6])(C[6,6]N[6,6]C[6]H)(S[5]C[5,6a]OO){1|H<1>,8|C<3>}	C[6a](C[5,6]C[5,6a]N[5,6]C[6])(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,5|C<3>}	106.5890	0.000	1	106.5890	0.000	1	106.5890	0.000	1	106.2860	0.078	3	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:C[6a]-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH)	C[6a](C[5,6]C[6,6a]N[5,6]N[5])(C[6a]C[6a]H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,1|O<1>,6|H<1>,7|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|O<1>,2|H<1>,7|C<3>}	C[6a](C[5,6]C[6,6a]N[5,6]N[5])(C[6a]C[6a]H)2{2|C<4>,2|H<1>,5|C<3>}	106.2290	0.000	1	106.2290	0.000	1	106.2290	0.000	1	106.2860	0.078	3	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	N[5,6]-3:C[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]N[6])(C[6a]C[6a]2)(N[5]C[5]H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH)	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]N[6])(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,4|C<3>,8|H<1>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]HH){1|N<2>,3|C<3>,5|H<1>}	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|C<4>,3|H<1>}	106.0400	0.000	1	106.0400	0.000	1	106.0400	0.000	1	106.2860	0.078	3	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:4:2:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[6]-4:O[5]-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(O[5]C[5])	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5,6]N[5,6]C[6]O[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]CH)(O[5]C[5]){1|C<4>,1|O<1>,3|C<3>,7|H<1>}	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O){3|C<4>,4|C<3>,4|H<1>}	C[6a](C[5,6]N[5,6]C[6]O[5])(C[6a]C[6a]H)2{2|C<3>,3|H<1>,4|C<4>}	112.1420	0.000	1	112.1420	0.000	1	112.1420	0.000	1	112.1420	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:4:3:	4:3:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[6]-4:C[5]-3:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(C[5]C[5]O){4|C<3>,6|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2{1|C<4>,1|O<1>,4|C<3>,4|H<1>}	111.0550	0.000	1	111.0550	0.000	1	111.0550	0.000	1	111.0550	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:4:3:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[6]-4:N[5]-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H)	N[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]O)	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H){1|C<4>,1|O<1>,3|C<3>,7|H<1>}	N[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2{2|C<3>,3|C<4>,5|H<1>}	110.7270	0.000	1	110.7270	0.000	1	110.7270	0.000	1	110.7270	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:3:4:3:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:C[6a]-3:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6]CH)(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6]C[6,6a]C[5,6]H)(C[6]C[6]HH)	C[6a](C[5,6]C[6,6a]N[5,6]C[5])(C[6a]C[6a]H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6]CH)(C[6a]C[6a]2){2|C<4>,5|C<3>,7|H<1>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6]C[6,6a]C[5,6]H)(C[6]C[6]HH){1|C<4>,4|H<1>,7|C<3>}	C[6a](C[5,6]C[6,6a]N[5,6]C[5])(C[6a]C[6a]H)2{3|C<4>,3|H<1>,4|C<3>}	107.5730	0.000	1	107.5730	0.000	1	107.5730	0.000	1	107.5730	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:4:3:4:	4:3:4:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:C[6]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6a]C[6a]2)(C[6]C[6]HH)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(C[6a]C[6a]2)(C[6]C[6]HH){1|C<4>,4|C<3>,6|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH){1|O<2>,3|H<1>,4|C<3>,4|C<4>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2{3|C<3>,4|C<4>,4|H<1>}	111.7970	0.000	1	111.7970	0.000	1	112.1715	0.281	2	112.1715	0.281	2	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:4:3:4:	4:3:4:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:C[6]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HN)(C[6a]C[6a]2)(C[6]N[6]HH)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HN)(C[6a]C[6a]2)(C[6]N[6]HH){1|C<4>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]HH){2|N<3>,4|C<3>,6|H<1>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2{1|C<4>,2|N<3>,3|C<3>,5|H<1>}	112.5460	0.000	1	112.5460	0.000	1	112.1715	0.281	2	112.1715	0.281	2	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	3:4:3:4:	4:4:3:	4:3:3:	N[5,6]-3:C[6]-4:C[6a]-3:C[5]-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]HS)(C[6a]C[6a]2)(C[5]O[5]HH)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6,6a]HH)(C[5]O[5]O)	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]HS)(C[6a]C[6a]2)(C[5]O[5]HH){1|O<1>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6,6a]HH)(C[5]O[5]O){1|S<4>,3|H<1>,4|C<3>}	C[6a](C[5,6]N[5,6]C[5]C[6])(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|S<4>,3|C<3>,5|H<1>}	112.9590	0.000	1	112.9590	0.000	1	112.9590	0.000	1	112.9590	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	4:3:3:1:	4:4:2:	4:3:3:	C[5,6]-4:N[5,6]-3:C[6a]-3:H-1:	C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5]S[6]H)(N[5,6]C[6]O[5])(C[6a]C[6a]2)(H)	N[5,6](C[5,6]C[5,6]C[6a]H)(C[6]C[6]HH)(O[5]C[5])	C[6a](C[5,6]C[5,6]N[5,6]H)(C[6a]C[6a]H)2	C[5,6](C[5,6]C[5]S[6]H)(N[5,6]C[6]O[5])(C[6a]C[6a]2)(H){1|C<4>,2|C<3>,2|O<1>,6|H<1>}	N[5,6](C[5,6]C[5,6]C[6a]H)(C[6]C[6]HH)(O[5]C[5]){1|S<4>,2|C<3>,5|H<1>}	C[6a](C[5,6]C[5,6]N[5,6]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,1|S<4>,2|C<4>,3|H<1>}	111.9480	0.000	1	111.9480	0.000	1	111.9480	0.000	1	111.9480	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	4:3:3:2:	4:3:3:	4:3:3:	C[5,5]-4:N[5,6]-3:C[6a]-3:O[6]-2:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,5]C[5,6a]2C[5])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6])	N[5,6](C[5,6]C[5,5]C[6a]O[6])(C[5]C[5]O)(C[6]C[6]O)	C[6a](C[5,6]C[5,5]N[5,6]O[6])(C[6a]C[6a]H)2	C[5,6](C[5,5]C[5,6a]2C[5])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[6]C[6]){10|C<3>,2|H<1>,2|O<1>}	N[5,6](C[5,6]C[5,5]C[6a]O[6])(C[5]C[5]O)(C[6]C[6]O){8|C<3>}	C[6a](C[5,6]C[5,5]N[5,6]O[6])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,6|C<3>}	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	113.3110	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	4:3:3:2:	4:4:1:	4:3:3:	C[6]-4:N[5,6]-3:C[6a]-3:O[5]-2:	C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6]C[6a]O[6]O)(N[5,6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5,6]C[5]C[6]C)(H)	C[6a](C[5,6]N[5,6]C[6]O[5])(C[6a]C[6a]H)2	C[5,6](C[6]C[6a]O[6]O)(N[5,6]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5]){2|C<4>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5,6]C[5]C[6]C)(H){2|O<2>,3|C<3>,4|H<1>}	C[6a](C[5,6]N[5,6]C[6]O[5])(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|O<2>,3|H<1>}	113.1720	0.000	1	113.1720	0.000	1	113.1720	0.000	1	113.1720	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6a]	4:3:3:3:	4:4:1:	4:3:3:	C[6,6]-4:N[5,6]-3:C[6a]-3:C[5]-3:	C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6,6]C[6]O[6]2)(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[5]O[5]O)	N[5,6](C[5,6]C[6,6]C[6a]C[5])(C[5,6]C[6]O[5]C)(H)	C[6a](C[5,6]C[6,6]N[5,6]C[5])(C[6a]C[6a]H)2	C[5,6](C[6,6]C[6]O[6]2)(N[5,6]C[5,6]H)(C[6a]C[6a]2)(C[5]O[5]O){2|C<3>,4|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6]C[6a]C[5])(C[5,6]C[6]O[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>,2|O<2>}	C[6a](C[5,6]C[6,6]N[5,6]C[5])(C[6a]C[6a]H)2{1|C<3>,1|O<1>,2|C<4>,3|H<1>,3|O<2>}	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	112.2860	0.000	1	110.4823	6.050	19	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:2:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:O[5,6]-2:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(N[5]C[5]S)(H)	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]C[5a]H)(SC[6a]OO)	C[6,6a](C[5,6]O[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]C[5a]H)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	C[6,6a](C[5,6]O[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	112.8670	0.000	1	112.8670	0.000	1	112.8670	0.000	1	112.8670	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:3:3:1:	4:3:2:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>,3|O<1>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>,1|S<4>,2|C<3>}	110.9600	0.000	1	111.3150	0.252	2	111.3150	0.252	2	111.3150	0.252	2	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:3:3:1:	4:3:2:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:O-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H){1|O<2>,2|C<3>,3|H<1>,3|O<1>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC){1|S<4>,2|C<3>,2|H<1>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>,1|S<4>,2|C<3>}	111.6700	0.000	1	111.3150	0.252	2	111.3150	0.252	2	111.3150	0.252	2	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5]C[5]C)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(CH3){1|C<4>,3|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|C<3>,2|H<1>,3|C<4>}	113.8370	0.000	1	113.8370	0.000	1	113.8370	0.000	1	112.6248	4.731	5	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5]C[5]S)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<2>,1|O<2>,2|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	115.8150	0.000	1	115.8150	0.000	1	115.8150	0.000	1	112.6248	4.731	5	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<4>,3|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,1|S<4>,3|C<4>,4|H<1>}	111.2620	0.000	1	111.2620	0.000	1	111.1573	0.409	3	112.6248	4.731	5	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<4>,4|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,1|S<4>,3|C<4>,4|H<1>}	110.4720	0.000	1	110.4720	0.000	1	111.1573	0.409	3	112.6248	4.731	5	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]S)(H)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|C<3>,2|O<1>,4|H<1>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|S<4>}	111.7380	0.000	1	111.7380	0.000	1	111.1573	0.409	3	112.6248	4.731	5	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[6,6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:N-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCH)	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])2(N[5]C[5]N){1|O<1>,1|O<2>,3|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCH){6|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|N<3>,2|H<1>,6|C<3>}	111.3730	1.392	2	111.3730	1.937	2	111.3730	1.937	2	111.3730	1.937	2	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:O[5]-2:C-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]O[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CCO)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]O[5]C)(H){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CCO){1|C<4>,2|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	112.9720	0.000	1	112.9720	0.000	1	112.9720	0.000	1	112.9720	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:2:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]CH)(N[5]O[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5,6])(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]CH)(N[5]O[5]C)(H){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5,6])(CH3){1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Cl<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	115.2230	0.000	1	115.2230	0.000	1	112.5058	8.708	8	112.5058	8.708	8	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:2:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]O[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5,6])(CC3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5,6])(CC3){3|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	106.8020	0.000	1	106.8020	0.000	1	112.5058	8.708	8	112.5058	8.708	8	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:2:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5]C)(H){1|O<2>,3|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CH3){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|O<2>,2|H<1>,3|C<4>}	113.9625	0.927	4	113.9625	0.860	4	112.5058	8.708	8	112.5058	8.708	8	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:2:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]S[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]O[5]C)(H){1|S<2>,3|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CH3){1|C<4>,1|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]S[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	111.0855	2.437	2	111.0855	5.941	2	112.5058	8.708	8	112.5058	8.708	8	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:2:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:O[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[6a]O[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5])	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[6a]O[5])(H){1|O<2>,4|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,3|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	111.2860	0.000	1	111.2860	0.000	1	111.2860	0.000	1	111.2860	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[6a]C[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]C)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[6a]C[5])(H){1|C<4>,3|H<1>,7|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]C){1|C<4>,1|O<2>,2|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,3|C<3>,5|H<1>}	120.3435	0.245	2	120.3435	0.060	2	120.3435	0.060	2	120.3435	0.060	2	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:4:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[6a]C[5])(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]CC)	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5]C[6a]C[5])(H){1|N<3>,2|C<4>,4|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]CC){1|C<4>,4|C<3>,5|H<1>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[5,6]C[5,6]N[5]H)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	113.3770	0.000	2	113.3770	0.000	2	113.3770	0.000	2	113.3770	0.000	2	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5,6a]-3:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(N[5]C[5,6a]S)(H){2|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,5|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|S<4>,4|C<3>,4|H<1>}	108.2940	0.000	1	108.2940	0.000	1	108.2940	0.000	1	108.2940	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5,5]-4:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5,5]H)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]3)(H)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5,5]H)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]3)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	112.2685	1.617	2	112.2685	2.615	2	112.2685	2.615	2	111.9657	1.099	6	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]H)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]H)(H){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H){2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|S<4>,2|C<3>,2|C<4>,4|H<1>}	111.6690	0.000	1	111.6690	0.000	1	111.8143	0.868	4	111.9657	1.099	6	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]H)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]H)(H){1|O<1>,1|O<2>,2|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H){2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	112.5750	0.000	1	112.5750	0.000	1	111.8143	0.868	4	111.9657	1.099	6	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]H)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(H)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]H)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(H){2|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){2|C<4>,3|C<3>,4|H<1>}	110.5540	0.000	1	110.5540	0.000	1	111.8143	0.868	4	111.9657	1.099	6	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(N[5]C[5]H)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(N[5]C[5]H)(H){1|O<1>,1|O<2>,2|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H){1|H<1>,1|N<3>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	112.4590	0.000	1	112.4590	0.000	1	111.8143	0.868	4	111.9657	1.099	6	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:4:	3:4:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[6a,6a]-3:C[5,6]-4:C[6,6a]-3:	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3)	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H){1|O<2>,4|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,4|C<3>}	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6]){2|H<1>,4|C<3>,4|C<4>}	114.4886	0.667	5	114.4886	0.445	5	114.4886	0.445	5	114.4886	0.445	5	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3){1|H<1>,2|C<4>,3|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>,4|C<4>}	113.6070	0.000	1	114.1972	1.361	4	114.2286	1.694	10	114.0655	1.817	11	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H){1|O<2>,3|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,2|H<1>,4|C<4>}	115.8170	0.000	1	114.1972	1.361	4	114.2286	1.694	10	114.0655	1.817	11	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H){1|O<2>,3|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|C<3>,2|H<1>,4|C<4>}	113.6825	0.762	2	114.1972	1.361	4	114.2286	1.694	10	114.0655	1.817	11	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]S[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(N[5]C[5]C)(H){1|S<2>,3|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]S[6])(C[6a]C[6a]H){2|C<3>,2|H<1>,4|C<4>}	113.4260	0.000	1	113.4260	0.000	1	114.2286	1.694	10	114.0655	1.817	11	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CC[6a]HH)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H){1|N<3>,3|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,2|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){2|C<3>,3|H<1>,4|C<4>}	111.5470	0.000	1	111.5470	0.000	1	114.2286	1.694	10	114.0655	1.817	11	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(CCHH)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]C)(H){1|O<2>,3|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(CCHH){1|C<4>,3|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,3|H<1>,4|C<4>}	115.2580	0.030	2	115.2580	0.001	2	114.2286	1.694	10	114.0655	1.817	11	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(N[5]C[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(N[5]C[5]C)(H){1|O<2>,3|C<3>,6|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CH3){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	115.0040	0.042	2	115.0040	0.002	2	114.2286	1.694	10	114.0655	1.817	11	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[5]S)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]CH)(SC[6a]OO)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]CH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|S<4>,2|C<4>,3|H<1>}	112.4340	0.000	1	112.4340	0.000	1	112.4340	0.000	1	114.0655	1.817	11	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:3:	4:3:1:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(CCH)	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(H)	C[6,6a](C[5,6]C[5,6]N[5]C)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(CCH){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|H<1>,5|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]C)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>}	111.5550	0.000	1	111.5550	0.000	1	111.5550	0.000	1	111.5550	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:3:	4:3:2:	4:3:3:	C[6,6a]-3:C[5]-4:N[5]-3:C[6]-3:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]C[5,6]O)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[6a]C[6a]2)(N[5]C[5])	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(C[6]C[5,6]O){1|H<1>,1|N<3>,2|C<4>,7|C<3>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|O<1>,3|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|O<1>,4|C<3>,5|H<1>}	114.7260	0.000	1	114.7260	0.000	1	114.7260	0.000	1	114.7260	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:3:	4:3:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-3:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[6a]C[5])(COO)	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5,6]O)(C[6a]C[6a]2)	C[6,6a](C[5,6]C[5,6]N[5]C)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[6a]C[5])(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5,6]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C[6,6a](C[5,6]C[5,6]N[5]C)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	108.6150	0.000	1	108.6150	0.000	1	108.6150	0.000	1	108.6150	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:3:	4:4:1:	4:3:3:	C[6,6a]-3:C[5,6]-4:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)	N[5](C[5,6]C[6,6a]C[5,6]C[6a])(C[5]C[5]CH)(H)	C[6,6a](C[5,6]C[5,6]C[6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,1|O<1>,1|O<2>,5|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]C[6a])(C[5]C[5]CH)(H){1|C<4>,2|H<1>,5|C<3>}	C[6,6a](C[5,6]C[5,6]C[6a]N[5])(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){2|C<4>,4|C<3>,4|H<1>}	110.1360	0.000	1	110.1360	0.000	1	110.1360	0.000	1	111.1040	1.874	2	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:3:	4:4:1:	4:3:3:	C[6,6a]-3:C[5]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(C[6]C[6]O)(N[5]C[5]H)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]C[5]CH)(H)	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)(C[6]C[6]O)(N[5]C[5]H){1|C<4>,3|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]C[5]CH)(H){1|O<1>,3|C<3>,4|H<1>}	C[6,6a](C[5,6]C[5]C[6]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|C<4>,6|H<1>}	112.0720	0.000	1	112.0720	0.000	1	112.0720	0.000	1	111.1040	1.874	2	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:3:4:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-4:	C[5,6]-4:C[5,6a]-3:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(CH3)	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)	C[6,6a](C[5,6]C[5,6]N[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(CH3){2|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]HH){1|C<4>,1|H<1>,5|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	109.2270	0.000	1	109.2270	0.000	1	109.2270	0.000	1	109.2270	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	3:4:4:3:	4:3:1:	3:4:3:	C[6,6a]-3:C[5]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]CO)(N[5]C[5,6a]H)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(H)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]CH)(C[6]C[6,6a]CO)(N[5]C[5,6a]H){1|H<1>,6|C<3>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|O<2>,3|C<4>,5|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(C[6a]C[6a]H){1|O<2>,2|C<4>,4|H<1>,5|C<3>}	112.7320	0.000	1	112.7320	0.000	1	112.7320	0.000	1	112.7320	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	4:3:3:1:	4:2:4:	4:3:3:	C[5,6]-4:C[6,6a]-3:N[5]-3:H-1:	C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(N[5]O[5]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CH3)	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6]C[6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(N[5]O[5]C)(H){1|O<2>,4|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(O[5]C[5])(CH3){1|C<4>,2|H<1>,3|C<3>}	C[6,6a](C[5,6]C[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	112.6870	0.000	1	112.6870	0.000	1	112.6870	0.000	1	112.6870	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6,6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5,5,6]-4:C[6,6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]S)(H)	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5,5]HH)(SCO)	C[6,6a](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]S)(H){1|O<2>,5|C<3>,5|H<1>}	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5,5]HH)(SCO){1|C<4>,4|C<3>}	C[6,6a](C[5,6]C[5,5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|S<3>,2|C<4>,2|H<1>,3|C<3>}	114.0810	0.000	1	114.0810	0.000	1	114.0810	0.000	1	114.0810	0.000	1	112.9678	6.060	56	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	3:3:3:3:	4:4:1:	4:3:3:	N[5,6]-3:C[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]N[6])(C[6a]C[6a]2)(N[5]C[5]H)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H)	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6a]N[6])(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,4|C<3>,8|H<1>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|C<4>,3|H<1>}	111.1830	0.000	1	111.1830	0.000	1	111.1830	0.000	1	111.1830	0.000	1	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	3:3:4:3:	4:4:1:	4:3:3:	N[5,6]-3:C[6a]-3:C[6]-4:N[5]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H)	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H){1|C<4>,1|O<1>,3|C<3>,7|H<1>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H){1|C<4>,3|C<3>,4|H<1>}	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2{2|C<3>,3|C<4>,5|H<1>}	113.0170	0.000	1	110.8035	9.799	2	110.8035	9.799	2	110.8035	9.799	2	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	3:3:4:3:	4:4:1:	4:3:3:	N[5,6]-3:C[6a]-3:C[6]-4:N[5]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H)	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]H){5|C<3>,7|H<1>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]HH)(H){1|C<4>,3|C<3>,4|H<1>}	C[6a](C[5,6]N[5,6]C[6]N[5])(C[6a]C[6a]H)2{2|C<3>,3|C<4>,5|H<1>}	108.5900	0.000	1	110.8035	9.799	2	110.8035	9.799	2	110.8035	9.799	2	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	3:4:3:3:	4:4:1:	4:3:3:	C[6,6a]-3:C[5,6]-4:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)	N[5](C[5,6]C[6,6a]C[5,6]C[6a])(C[5]C[5]CH)(H)	C[6a](C[5,6]C[6,6a]C[5,6]N[5])(C[6a]C[6a]H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,1|O<1>,1|O<2>,5|C<3>,5|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]C[6a])(C[5]C[5]CH)(H){1|C<4>,2|H<1>,5|C<3>}	C[6a](C[5,6]C[6,6a]C[5,6]N[5])(C[6a]C[6a]H)2{2|C<4>,4|C<3>,4|H<1>}	109.9530	0.000	1	109.9530	0.000	1	109.9530	0.000	1	109.9530	0.000	1	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	4:3:2:3:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[6]-2:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]C[5,6])(N[5]C[5]C)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	C[6a](C[5,6]C[5,6]N[5]N[6])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]C[5,6])(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|N<3>,4|C<3>}	C[6a](C[5,6]C[5,6]N[5]N[6])(C[6a]C[6a]H)2{1|C<4>,2|H<1>,2|N<3>,4|C<3>}	113.5445	0.633	2	113.5445	0.401	2	113.5445	0.401	2	113.5445	0.401	2	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	4:3:3:2:	4:3:4:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:O[6]-2:	C[5,6]-4:C[5,6a]-3:C-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6])	N[5](C[5,6]C[5,6]C[6a]O[6])(C[5,6a]C[5,6a]C[6a])(CH3)	C[6a](C[5,6]C[5,6]N[5]O[6])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(O[6]C[6]){1|C<4>,4|C<3>,6|H<1>}	N[5](C[5,6]C[5,6]C[6a]O[6])(C[5,6a]C[5,6a]C[6a])(CH3){1|H<1>,3|C<4>,4|C<3>}	C[6a](C[5,6]C[5,6]N[5]O[6])(C[6a]C[6a]H)2{2|H<1>,3|C<3>,4|C<4>}	111.6820	0.000	1	111.6820	0.000	1	111.6820	0.000	1	111.6820	0.000	1	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	4:3:3:3:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]C)(SC[6a]OO)	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[5]C[6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){1|C<4>,1|S<2>,3|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]C)(SC[6a]OO){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2{1|C<4>,1|S<4>,4|C<3>,4|H<1>}	107.4580	0.000	1	107.4580	0.000	1	107.4580	0.000	1	107.4580	0.000	1	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	4:3:3:3:	4:4:4:	4:3:3:	C[3,5,6]-4:C[6a]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S)	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO)	C[6a](C[5,6]C[3,5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[6a]C[6a]2)(C[6]C[6]H)(N[5]C[5]S){4|C<3>,6|H<1>}	N[5](C[5,6]C[3,5,6]C[6a]C[6])(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5,6]C[3,5,6]C[6]N[5])(C[6a]C[6a]H)2{1|S<4>,2|C<3>,3|C<4>,4|H<1>}	113.8330	0.000	1	113.8330	0.000	1	113.8330	0.000	1	113.8330	0.000	1	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	4:3:3:4:	4:3:4:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:C[6]-4:	C[5,6]-4:C[5,6a]-3:C-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]C[6]HH)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CH3)	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(C[6]C[6]HH){4|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CH3){2|C<4>,3|H<1>,5|C<3>}	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2{3|C<4>,4|C<3>,4|H<1>}	109.3740	0.000	1	109.3740	0.000	1	109.3740	0.000	1	110.6095	3.053	2	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	4:3:3:4:	4:3:4:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:C[6]-4:	C[5,6]-4:C[6a]-3:C[5]-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]N[5]N[6]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(C[6]N[6]HH)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[6a]C[6a]2)(C[5]N[5]HH)	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2	C[5,6](C[5,6]N[5]N[6]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(C[6]N[6]HH){1|C<4>,1|S<4>,4|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[6a]C[6a]2)(C[5]N[5]HH){2|N<3>,5|C<3>,5|H<1>}	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,3|N<3>,5|H<1>}	111.8450	0.000	1	111.8450	0.000	1	111.8450	0.000	1	110.6095	3.053	2	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5,6]	N[5]	C[6a]	4:3:4:3:	4:4:4:	4:3:3:	C[5,6]-4:C[6a]-3:C[6]-4:N[5]-3:	C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6a]-3:C[6a]-3:	C[5,6](C[5,6]C[5]C[6]S)(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]S)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5,6](C[5,6]C[5]C[6]S)(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]S){1|O<2>,3|C<3>,8|H<1>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|S<2>,3|C<3>,4|H<1>}	C[6a](C[5,6]C[5,6]C[6]N[5])(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|O<2>,1|S<2>,1|S<4>,2|C<3>,3|C<4>,3|H<1>}	111.2780	0.000	1	111.2780	0.000	1	111.2780	0.000	1	111.2780	0.000	1	111.2752	4.356	12	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:N[5]-2:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5])(H)	N[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(N[5,5]C[5]2)	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5])(H){2|C<4>,3|H<1>,4|C<3>}	N[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(N[5,5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	110.8430	0.000	1	110.8430	0.000	1	110.8430	0.000	1	113.5575	14.737	2	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:O[5]-2:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|S<2>,2|C<3>,5|H<1>}	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	116.2720	0.000	1	116.2720	0.000	1	116.2720	0.000	1	113.5575	14.737	2	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:O[5]-2:H-1:	C[5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<2>,2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH){1|O<2>,3|H<1>,4|C<3>}	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|H<1>,3|C<4>}	112.7400	0.000	1	112.7400	0.000	1	111.8785	1.484	2	112.9231	4.879	10	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:O[5]-2:H-1:	C[5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]P)	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){1|P<4>,2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH){4|C<3>,4|H<1>}	C[6a](C[5]N[5,5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]P){1|C<3>,2|H<1>,3|C<4>}	111.0170	0.000	1	111.0170	0.000	1	111.8785	1.484	2	112.9231	4.879	10	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5,5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H)	C[6a](C[5]N[5,5]S[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){2|C<3>,3|C<4>,6|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H){1|C<4>,1|N<3>,2|C<3>,7|H<1>}	C[6a](C[5]N[5,5]S[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>,3|C<4>}	112.3724	1.814	5	112.3702	2.633	6	113.1842	5.672	8	112.9231	4.879	10	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5,5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H)	C[6a](C[5]N[5,5]S[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){2|C<3>,3|C<4>,6|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H){1|N<3>,2|C<3>,2|C<4>,6|H<1>}	C[6a](C[5]N[5,5]S[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>,3|C<4>}	112.3590	0.000	1	112.3702	2.633	6	113.1842	5.672	8	112.9231	4.879	10	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5,5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]S[5]H)(C[5,5]C[5]2H)	C[6a](C[5]N[5,5]S[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]S[5]H)(C[5,5]C[5]2H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[6a](C[5]N[5,5]S[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>,3|C<4>}	113.3210	0.000	1	113.3210	0.000	1	113.1842	5.672	8	112.9231	4.879	10	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5,5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H)	C[6a](C[5]N[5,5]S[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H){1|C<4>,1|O<1>,2|C<2>,3|H<1>,5|C<3>}	C[6a](C[5]N[5,5]S[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<3>,2|H<1>,3|C<4>}	117.9320	0.000	1	117.9320	0.000	1	113.1842	5.672	8	112.9231	4.879	10	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:2:4:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:O[5]-2:C-4:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(CH3)	N[5,5](C[5]C[6a]O[5]C)(C[5,5]C[5]2H)(C[5]C[5]O)	C[6a](C[5]N[5,5]O[5]C)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(O[5]C[5])(CH3){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[5,5](C[5]C[6a]O[5]C)(C[5,5]C[5]2H)(C[5]C[5]O){1|C<4>,2|C<3>,5|H<1>}	C[6a](C[5]N[5,5]O[5]C)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	110.4440	0.000	1	110.4440	0.000	1	110.4440	0.000	1	110.4440	0.000	1	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:1:	3:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:N[5]-3:H-1:	N[5,5]-3:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5,5]C)(H)	N[5,5](N[5,5]C[5,5]C[5])(C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5,5]C)(H){1|C<4>,4|H<1>,5|C<3>}	N[5,5](N[5,5]C[5,5]C[5])(C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,2|H<1>,5|C<3>}	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	109.4000	0.000	1	109.4000	0.000	1	109.4000	0.000	1	109.4000	0.000	1	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){2|C<4>,3|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	109.9010	0.000	1	109.9010	0.000	1	110.9702	1.309	4	110.9702	1.309	4	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|C<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|Cl<1>,1|C<2>,1|C<4>,1|H<1>,1|N<3>,2|C<3>}	112.3690	0.000	1	111.3267	1.201	3	110.9702	1.309	4	110.9702	1.309	4	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,3|C<3>,6|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|O<1>,3|C<3>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	110.8055	0.879	2	111.3267	1.201	3	110.9702	1.309	4	110.9702	1.309	4	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,3|H<1>,5|C<3>}	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2){1|O<1>,2|H<1>,6|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	108.2060	0.000	1	109.8035	5.104	2	109.8035	5.104	2	110.7193	5.068	3	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){1|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2){1|O<1>,3|H<1>,5|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	111.4010	0.000	1	109.8035	5.104	2	109.8035	5.104	2	110.7193	5.068	3	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5]Pt)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(N[5,5]C[5]2)	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5]Pt)(H){2|C<4>,3|H<1>,4|C<3>}	N[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(N[5,5]C[5]2){1|Pt<4>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2{1|Pt<4>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	112.5510	0.000	1	112.5510	0.000	1	112.5510	0.000	1	110.7193	5.068	3	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(C[5]O[5]O)(H)	N[5,5](C[5,5]C[5]O[5]2)(C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(C[5]O[5]O)(H){2|C<3>,2|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]O[5]2)(C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	115.6365	1.163	2	115.5420	0.564	4	115.5420	0.564	4	113.3522	4.714	9	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-3:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(C[5]O[5]O)(H)	N[5,5](C[5,5]C[5]O[5]2)(C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(C[5]O[5]O)(H){2|C<3>,2|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]O[5]2)(C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	115.4475	0.551	2	115.5420	0.564	4	115.5420	0.564	4	113.3522	4.714	9	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:N[5]-3:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	N[5,5](C[5,5,6]C[5,6]2C)(C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5,6]C[5])(C[6a]C[6a]2)(N[5]C[5,6]S)(H){2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|H<1>,3|C<4>}	111.6004	0.612	5	111.6004	0.375	5	111.6004	0.375	5	113.3522	4.714	9	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:3:3:	3:4:4:	4:3:3:	N[5,5]-3:N[5]-3:C[6a]-3:C[6a]-3:	N[5,5]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]N[5,5])(N[5]C[6a]C[5])(C[6a]C[6a]2)2	N[5,5](N[5,5]C[5,6a]C[5])(C[5,5]C[5,6a]3)(C[5]C[6a]2N[5])	C[6a](C[5]N[5,5]C[6a]N[5])(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]N[5,5])(N[5]C[6a]C[5])(C[6a]C[6a]2)2{10|C<3>,1|O<1>,4|H<1>}	N[5,5](N[5,5]C[5,6a]C[5])(C[5,5]C[5,6a]3)(C[5]C[6a]2N[5]){11|C<3>,1|O<1>}	C[6a](C[5]N[5,5]C[6a]N[5])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,5|C<3>}	110.3770	1.756	2	110.3770	3.085	2	110.3770	3.085	2	110.3770	3.085	2	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5,6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,6a]C[5,5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|S<2>,3|H<1>,6|C<3>}	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H){4|H<1>,7|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.7823	1.420	3	112.7823	2.017	3	112.7823	2.017	3	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CC)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){3|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CC){1|O<1>,3|C<3>,5|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	111.4343	2.670	3	111.4343	7.129	3	111.4981	1.968	14	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|C<4>,2|C<3>,2|O<1>,3|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	110.7250	0.434	2	112.0380	2.431	4	111.4981	1.968	14	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){2|C<4>,3|C<3>,5|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	113.3510	0.455	2	112.0380	2.431	4	111.4981	1.968	14	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CN)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CN)(H){1|Br<1>,1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>,2|O<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	110.7290	0.000	1	110.7290	0.000	1	111.4981	1.968	14	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CH){1|O<1>,2|H<1>,4|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	110.8570	0.000	1	110.6470	0.088	2	111.4981	1.968	14	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){3|C<4>,3|H<1>,4|C<3>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]CH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	110.4370	0.000	1	110.6470	0.088	2	111.4981	1.968	14	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|O<1>,3|C<3>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	111.5350	0.000	1	111.4893	0.222	3	111.4981	1.968	14	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|Cl<1>,1|C<3>,1|N<3>,2|C<4>,3|H<1>}	110.9970	0.000	1	111.4893	0.222	3	111.4981	1.968	14	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){3|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	111.9360	0.000	1	111.4893	0.222	3	111.4981	1.968	14	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HO)(H)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HO)(H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|O<2>,2|C<3>,2|O<1>,3|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	112.0280	0.000	1	112.0280	0.000	1	111.4981	1.968	14	111.7248	2.106	17	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:2:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]O[5])(C[6a]C[6a]2)(C[5]C[5]CC)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(O[5]C[5])	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a,6a]H)(C[6a]C[6a]H)	C[5](N[5,5]C[5,5]O[5])(C[6a]C[6a]2)(C[5]C[5]CC)(H){2|C<3>,2|C<4>,5|H<1>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(O[5]C[5]){4|C<3>,6|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	111.9720	0.000	1	111.9720	0.000	1	111.9720	0.000	1	111.9720	0.000	1	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)(C[5]C[5]O)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)(C[5]C[5]O){2|C<3>,6|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.7960	0.000	1	113.7960	0.000	1	114.1907	2.373	3	112.1969	2.636	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O){1|N<2>,3|C<3>,6|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.3880	2.124	2	114.3880	4.512	2	114.1907	2.373	3	112.1969	2.636	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2){1|O<1>,4|H<1>,5|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	110.7395	0.094	2	111.5294	1.251	7	111.5323	1.043	9	112.1969	2.636	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2){2|O<1>,3|H<1>,5|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	109.8970	0.000	1	111.5294	1.251	7	111.5323	1.043	9	112.1969	2.636	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,3|H<1>,5|C<3>}	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2){1|O<1>,4|H<1>,5|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	111.9510	0.332	2	111.5294	1.251	7	111.5323	1.043	9	112.1969	2.636	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,3|H<1>,5|C<3>}	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2){1|O<1>,2|H<1>,6|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	112.3180	0.000	1	111.5294	1.251	7	111.5323	1.043	9	112.1969	2.636	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,3|H<1>,5|C<3>}	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2){1|O<1>,3|H<1>,5|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	113.1100	0.000	1	111.5294	1.251	7	111.5323	1.043	9	112.1969	2.636	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(N[5,5]C[5]2)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|N<2>,1|O<1>,3|H<1>,4|C<3>}	N[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(N[5,5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|N<3>,3|H<1>}	110.8950	0.000	1	111.5425	0.839	2	111.5323	1.043	9	112.1969	2.636	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(N[5,5]C[5]2)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N[5,5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(N[5,5]C[5]2){1|Pt<4>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|N<3>,3|H<1>}	112.1900	0.000	1	111.5425	0.839	2	111.5323	1.043	9	112.1969	2.636	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(C[5]O[5]HH)(H){2|C<3>,3|H<1>,4|C<4>}	N[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H){1|Fe<10>,2|C<3>,3|C<4>,8|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	112.5360	2.410	2	112.5360	5.807	2	112.5360	5.807	2	113.2887	5.505	7	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H){3|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH){1|C<4>,3|C<3>,5|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	112.0590	0.000	1	113.1900	2.558	2	113.1900	2.558	2	113.2887	5.505	7	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H){3|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH){2|C<4>,3|C<3>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	114.3210	0.000	1	113.1900	2.558	2	113.1900	2.558	2	113.2887	5.505	7	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]2H)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]2H)(H){1|N<3>,2|C<3>,2|O<2>,3|C<4>,6|H<1>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,1|C<3>,2|H<1>,4|C<4>}	112.7470	0.000	1	112.7470	0.000	1	113.8563	11.272	3	113.2887	5.505	7	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]2H)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]S[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]2H)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>,2|O<2>,6|H<1>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,3|H<1>,4|C<4>}	111.1940	0.000	1	111.1940	0.000	1	113.8563	11.272	3	113.2887	5.505	7	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH){4|C<3>,6|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,3|C<4>,3|H<1>}	117.6280	0.000	1	117.6280	0.000	1	113.8563	11.272	3	113.2887	5.505	7	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:3:4:4:	4:3:3:	4:3:3:	N[5,5]-3:C[6a]-3:C[5]-4:C-4:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH)	N[5,5](C[5]C[6a]C[5]C)(N[5,5]C[5]2)(C[5]C[5]O)	C[6a](C[5]N[5,5]C[5]C)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5]C[6a]C[5]C)(N[5,5]C[5]2)(C[5]C[5]O){1|C<4>,3|C<3>,6|H<1>}	C[6a](C[5]N[5,5]C[5]C)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	110.4250	0.000	1	110.4250	0.000	1	110.4250	0.000	1	110.4250	0.000	1	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:4:3:1:	3:4:4:	4:3:3:	N[5,5]-3:C[5,5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C[5,5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5]2N[5])(C[6a]C[6a]2)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(C[5,5]C[5]2O)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5]2N[5])(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,4|H<1>,8|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(C[5,5]C[5]2O){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<4>,2|H<1>,3|C<3>}	113.5530	0.000	1	113.5530	0.000	1	113.5530	0.000	1	113.5530	0.000	1	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	N[5,5]-3:C[5,5]-4:C[6a]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(C[6a]C[6a]2)(H){1|C<4>,2|O<1>,5|H<1>,6|C<3>}	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|O<1>,3|H<1>,5|C<3>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<4>,2|H<1>,3|C<3>}	112.7647	0.904	4	113.1406	1.319	5	113.1406	1.319	5	113.1406	1.319	5	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	N[5,5]-3:C[5,5]-4:C[6a]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(C[6a]C[6a]2)(H){2|C<4>,2|O<1>,5|C<3>,5|H<1>}	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<4>,2|H<1>,3|C<3>}	114.6440	0.000	1	113.1406	1.319	5	113.1406	1.319	5	113.1406	1.319	5	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	N[5,5]-3:C[5]-4:C[6a]-3:H-1:	C[5]-4:C[5]-4:N[5,5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(H)	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(H){1|C<4>,1|O<1>,3|H<1>,6|C<3>}	N[5,5](C[5]C[6a]C[5]H)2(N[5,5]C[5]2){2|O<1>,3|H<1>,5|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	111.0610	0.000	1	111.0610	0.000	1	111.0610	0.000	1	111.0610	0.000	1	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[5,5]-4:C[6a]-3:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5,6])(C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5,6])(C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<4>,4|H<1>,5|C<3>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H){1|C<4>,4|H<1>,7|C<3>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	111.3610	0.000	1	111.6485	0.165	2	111.6485	0.165	2	112.7586	2.245	8	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[5,5]-4:C[6a]-3:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5,6])(C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5,6])(C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,4|H<1>,7|C<3>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H){1|C<4>,3|H<1>,6|C<3>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	111.9360	0.000	1	111.6485	0.165	2	111.6485	0.165	2	112.7586	2.245	8	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[5]-4:C[6a]-3:H-1:	C[5,5,6]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]CC)(C[6a]C[6a]2)(H)	N[5,5](C[5,5,6]C[5,6]2C)(C[5]C[6a]C[5]H)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]CC)(C[6a]C[6a]2)(H){2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5]C[6a]C[5]H)(C[5]C[5]HH){1|C<4>,2|C<2>,3|C<3>,4|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|C<2>,2|H<1>,3|C<4>}	114.0860	0.000	1	114.0860	0.000	1	114.0860	0.000	1	112.7586	2.245	8	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[5]-4:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]2)(H)	N[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]2)(H){1|O<2>,2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]HH){3|C<3>,5|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	113.6940	0.000	1	113.6940	0.000	1	111.9923	2.223	3	112.7586	2.245	8	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[5]-4:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]2)(H)	N[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)(C[5]S[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[6a]O[5]H)(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,1|S<2>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)(C[5]S[5]HH){3|C<3>,3|H<1>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	111.1415	0.319	2	111.1415	0.102	2	111.9923	2.223	3	112.7586	2.245	8	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	N[5,5]-3:N[5]-4:C[6a]-3:H-1:	C[5]-4:C[5]-4:C[5,5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]CuC)(C[6a]C[6a]2)(H)	N[5,5](C[5]C[6a]N[5]H)2(C[5,5]C[5]2C)	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]CuC)(C[6a]C[6a]2)(H){1|N<4>,2|C<4>,3|C<3>,5|H<1>}	N[5,5](C[5]C[6a]N[5]H)2(C[5,5]C[5]2C){1|Cu<5>,2|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2{1|Cu<5>,1|C<3>,2|H<1>,4|C<4>}	114.3545	0.149	2	114.3545	0.022	2	114.3545	0.022	2	112.7586	2.245	8	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5,5]C[5])(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(H){1|O<1>,2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5,5]C[5])(C[5]C[5]HH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	116.8510	0.000	1	116.7120	0.039	2	114.9270	5.019	4	114.9270	5.019	4	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5,5]C[5])(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(H){1|O<1>,3|C<3>,3|C<4>,5|H<1>}	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5,5]C[5])(C[5]C[5]HH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	116.5730	0.000	1	116.7120	0.039	2	114.9270	5.019	4	114.9270	5.019	4	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,5|H<1>,6|C<3>}	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|O<1>,3|H<1>,5|C<3>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{1|Br<1>,1|H<1>,1|N<3>,2|C<4>,3|C<3>}	112.0760	0.000	1	113.1420	2.273	2	114.9270	5.019	4	114.9270	5.019	4	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5]-4:N[5,5]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,5|H<1>,6|C<3>}	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]HH){1|O<1>,3|H<1>,5|C<3>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<4>,2|H<1>,3|C<3>}	114.2080	0.000	1	113.1420	2.273	2	114.9270	5.019	4	114.9270	5.019	4	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H){1|F<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(C[5]C[5]HH){4|C<3>,6|H<1>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]F)(C[6a]C[6a]H){2|C<3>,3|C<4>,3|H<1>}	112.1870	0.000	1	112.1870	0.000	1	112.1763	0.186	3	112.2858	1.798	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<3>,3|C<4>,6|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(C[5]C[5]HH){1|C<4>,3|C<3>,6|H<1>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	112.6020	0.000	1	112.1710	0.372	2	112.1763	0.186	3	112.2858	1.798	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(C[5]C[5]HH){4|C<3>,6|H<1>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{1|F<1>,2|C<3>,2|H<1>,3|C<4>}	111.7400	0.000	1	112.1710	0.372	2	112.1763	0.186	3	112.2858	1.798	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]2H)(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,6|C<3>,6|H<1>}	N[5,5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]2H)(C[5]C[5]HH){3|H<1>,6|C<3>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{2|H<1>,3|C<3>,3|C<4>}	115.4850	0.000	1	115.4850	0.000	1	113.9310	4.830	2	112.2858	1.798	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]O[5]H)(C[5]C[5]HH)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]O[5]H)(C[5]C[5]HH){4|C<3>,4|H<1>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	112.3770	0.000	1	112.3770	0.000	1	113.9310	4.830	2	112.2858	1.798	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-4:C[5,5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5]C[5,5]C[5a]H)(C[5]C[5,5]C[6a]H)(C[5,5]C[5,5]2C)	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<4>,4|H<1>,5|C<3>}	N[5,5](C[5]C[5,5]C[5a]H)(C[5]C[5,5]C[6a]H)(C[5,5]C[5,5]2C){1|S<2>,4|H<1>,7|C<3>}	C[6a](C[5]C[5,5]N[5,5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	110.9630	0.000	1	110.9630	0.000	1	110.9630	0.000	1	112.2858	1.798	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,6]-4:N[5,5]-3:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]C[6a]H)(C[5]S[5]HH)	C[6a](C[5]C[5,6]N[5,5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,1|S<2>,5|C<3>,6|H<1>}	N[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]C[6a]H)(C[5]S[5]HH){4|C<3>,4|H<1>}	C[6a](C[5]C[5,6]N[5,5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	110.8400	0.604	2	110.8400	0.365	2	110.8400	0.365	2	112.2858	1.798	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:N[5,5]-3:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]C[6a]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]HH)	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]C[6a]H)(N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(H){1|C<4>,5|H<1>,7|C<3>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]HH){3|H<1>,6|C<3>}	C[6a](C[5]N[5,5]C[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	112.5990	0.902	4	112.5990	0.814	4	112.5990	0.814	4	112.2858	1.798	12	112.4137	3.667	101	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:O[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[6]HH)	C[6a](C[5]N[5,6]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(O[5]C[5])(H){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]O[5]H)(C[6]C[6]HH){1|C<4>,3|C<3>,5|H<1>}	C[6a](C[5]N[5,6]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|H<1>,3|C<4>}	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1	115.2240	0.000	1	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]O)(H)	N[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]O)(H){1|C<4>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|O<1>,2|H<1>,7|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	111.8990	0.000	1	111.8990	0.000	1	112.8925	1.974	2	112.1980	2.434	3	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]O)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]O)(H){1|C<4>,4|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|O<1>,2|H<1>,5|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	113.8860	0.000	1	113.8860	0.000	1	112.8925	1.974	2	112.1980	2.434	3	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH)	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH){2|C<3>,2|C<4>,6|H<1>}	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){2|Cl<1>,1|C<3>,4|C<4>}	110.8090	0.000	1	110.8090	0.000	1	110.8090	0.000	1	112.1980	2.434	3	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	3:4:2:	3:4:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6]HH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]N[5,6]C[5]H)(C[6a]C[6a]H)	C[5](N[5,6]C[6,6a]O[5,6])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6]HH)(H){1|C<4>,2|H<1>,5|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]N[5,6]C[5]H)(C[6a]C[6a]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	110.7028	1.509	6	111.3503	2.417	9	111.3503	2.417	9	111.3503	2.417	9	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	3:4:2:	3:4:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6]HH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]N[5,6]C[5]H)(C[6a]C[6a]H)	C[5](N[5,6]C[6,6a]O[5,6])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6]HH)(H){1|C<4>,2|H<1>,5|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){2|C<4>,3|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]N[5,6]C[5]H)(C[6a]C[6a]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	112.6453	0.450	3	111.3503	2.417	9	111.3503	2.417	9	111.3503	2.417	9	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6,6]C[6,6]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O){2|C<4>,3|C<3>,7|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.7710	0.000	1	114.7710	0.000	1	114.7710	0.000	1	112.4220	8.206	8	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6]O[5]C)(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[6]O[5]C)(C[5]C[6a]C[5]H)(C[6]C[6]O){2|C<3>,2|C<4>,5|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	115.9810	0.000	1	115.9810	0.000	1	116.2435	0.138	2	112.4220	8.206	8	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6a]C[6]O[5])(C[5]C[6a]C[5]H)(C[6]C[6]O){3|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	116.5060	0.000	1	116.5060	0.000	1	116.2435	0.138	2	112.4220	8.206	8	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6]-4:N[5,6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]C[6]H)(N[5,6]C[5]C[6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]C[6]H)(N[5,6]C[5]C[6]){1|C<4>,2|O<1>,3|H<1>,5|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	110.5450	0.000	1	110.2037	0.548	4	110.4236	0.653	5	112.4220	8.206	8	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6]-4:N[5,6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]C[6]H)(N[5,6]C[5]C[6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]C[6]H)(N[5,6]C[5]C[6]){1|O<1>,1|O<2>,4|H<1>,5|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	109.5940	0.110	2	110.2037	0.548	4	110.4236	0.653	5	112.4220	8.206	8	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6]-4:N[5,6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]C[6]H)(N[5,6]C[5]C[6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]C[6]H)(N[5,6]C[5]C[6]){1|O<1>,4|H<1>,6|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	111.0820	0.000	1	110.2037	0.548	4	110.4236	0.653	5	112.4220	8.206	8	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6]-4:N[5,6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]S[6]H)(N[5,6]C[5]C[6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]N[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,1|O<1>,1|S<2>,3|C<3>,3|H<1>}	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]S[6]H)(N[5,6]C[5]C[6]){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	111.3030	0.000	1	111.3030	0.000	1	110.4236	0.653	5	112.4220	8.206	8	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|N<3>,2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,7|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	114.1080	0.000	1	114.1080	0.000	1	112.9050	2.894	2	112.9050	2.894	2	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:1:	4:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,1|S<4>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|S<4>,4|C<3>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	111.7020	0.000	1	111.7020	0.000	1	112.9050	2.894	2	112.9050	2.894	2	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:3:4:4:	4:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:C[5]-4:C-4:	C[5,6]-4:C[5]-4:S[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]S[6])(C[6a]C[6a]2)(C[5]O[5]HH)(CCHH)	N[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[6a]C[5]C)(S[6]O[6]OO)	C[6a](C[5]N[5,6]C[5]C)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]S[6])(C[6a]C[6a]2)(C[5]O[5]HH)(CCHH){1|O<2>,2|H<1>,2|O<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[6a]C[5]C)(S[6]O[6]OO){2|H<1>,4|C<3>}	C[6a](C[5]N[5,6]C[5]C)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|O<2>,1|S<4>,4|H<1>}	111.3320	0.000	1	111.3320	0.000	1	111.3320	0.000	1	111.3320	0.000	1	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:4:3:1:	3:4:2:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]F)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|Cl<1>,1|C<4>,1|F<1>,1|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]F){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	110.5480	0.000	1	110.5480	0.000	1	111.2311	2.520	15	111.2311	2.520	15	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:4:3:1:	3:4:2:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|Cl<1>,1|C<4>,2|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	110.5690	0.000	1	110.5690	0.000	1	111.2311	2.520	15	111.2311	2.520	15	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:4:3:1:	3:4:2:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	111.1411	2.298	7	111.3779	4.242	9	111.2311	2.520	15	111.2311	2.520	15	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:4:3:1:	3:4:2:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	112.2065	0.692	2	111.3779	4.242	9	111.2311	2.520	15	111.2311	2.520	15	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:4:3:1:	3:4:2:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	N[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|Cl<1>,1|C<4>,2|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	111.1210	0.000	1	111.1210	0.000	1	111.2311	2.520	15	111.2311	2.520	15	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:4:3:1:	3:4:2:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:H-1:	C[6,6a]-3:C[5]-4:O[5,6]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H)	N[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5]C[6a]C[5]H)(O[5,6]C[5,6]){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	111.2757	0.335	3	111.2757	0.112	3	111.2311	2.520	15	111.2311	2.520	15	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	N[5,6]-3:P[5]-4:C[6a]-3:H-1:	C[5]-4:N[5,6]-3:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]N[5,6]C[6])(P[5]C[6a]C[5]Rh)(C[6a]C[6a]2)(H)	N[5,6](C[5]C[6a]P[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)	C[6a](C[5]N[5,6]P[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]N[5,6]C[6])(P[5]C[6a]C[5]Rh)(C[6a]C[6a]2)(H){1|C<4>,5|H<1>,6|C<3>}	N[5,6](C[5]C[6a]P[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH){1|Rh<4>,3|H<1>,6|C<3>}	C[6a](C[5]N[5,6]P[5]H)(C[6a]C[6a]H)2{1|Rh<4>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	111.0030	1.341	2	111.0030	1.797	2	111.0030	1.797	2	111.0030	1.797	2	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	N[5,6]-3:C[5]-4:C[6a]-3:H-1:	C[5]-4:C[6]-4:C[5,6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(H)	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]C[6]H)(C[5,6]C[6]N[5])	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]N[5]H)(C[6a]C[6a]2)(H){1|C<4>,4|H<1>,6|C<3>}	N[5,6](C[5]C[6a]C[5]H)(C[6]C[6a]C[6]H)(C[5,6]C[6]N[5]){1|C<4>,1|N<3>,3|H<1>,6|C<3>}	C[6a](C[5]N[5,6]C[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	111.7380	0.000	1	111.7380	0.000	1	111.7380	0.000	1	111.7380	0.000	1	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	N[5,6]-3:N[5]-4:C[6a]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]AlC)(C[6a]C[6a]2)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH)	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]AlC)(C[6a]C[6a]2)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH){1|Al<4>,2|C<3>,2|C<4>,6|H<1>}	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Al<4>,2|Br<1>,1|C<3>,4|C<4>}	116.2410	0.000	1	115.9885	0.128	2	115.9885	0.128	2	115.9885	0.128	2	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	N[5,6]-3:N[5]-4:C[6a]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]AlC)(C[6a]C[6a]2)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH)	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]AlC)(C[6a]C[6a]2)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[6a]N[5]H)(C[6]C[6]HH){1|Al<4>,2|C<3>,2|C<4>,6|H<1>}	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Al<4>,2|Cl<1>,1|C<3>,4|C<4>}	115.7360	0.000	1	115.9885	0.128	2	115.9885	0.128	2	115.9885	0.128	2	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5,5]-4:N[5,6]-3:C[6a]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(H)	N[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5,5]C[6a]H)(C[6]C[6]O)	C[6a](C[5]C[5,5]N[5,6]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(H){1|N<3>,2|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,5]C[6]C)(C[5]C[5,5]C[6a]H)(C[6]C[6]O){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C[6a](C[5]C[5,5]N[5,6]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	114.4780	0.000	1	114.4780	0.000	1	114.4780	0.000	1	114.4780	0.000	1	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5,6]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:N[5,6]-3:C[6a]-3:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]2)(C[6a]C[6a]2)(H)	N[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,6]C[5]H)(C[5]C[5,5]C[6a]H)	C[6a](C[5]C[5,5]N[5,6]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]2)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,3|C<4>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,6]C[5]H)(C[5]C[5,5]C[6a]H){1|C<4>,2|O<2>,4|C<3>,7|H<1>}	C[6a](C[5]C[5,5]N[5,6]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	110.8060	0.000	1	110.8060	0.000	1	110.8060	0.000	1	110.8060	0.000	1	111.9557	4.217	46	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:2:3:1:	4:4:4:	4:3:3:	C[6a]-3:S[5]-2:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(S[5]C[4,5])(N[5]C[5]C)(H)	N[5](C[5]C[4,5]C[6a]H)(C[5]C[6a]S[5]H)(CH3)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(S[5]C[4,5])(N[5]C[5]C)(H){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[4,5]C[6a]H)(C[5]C[6a]S[5]H)(CH3){2|C<4>,4|C<3>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>,3|C<4>}	114.1500	0.000	1	114.1500	0.000	1	114.1500	0.000	1	114.1500	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:2:3:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]N[5]C)(O[5]C[5])(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]O[5]H)(N[5]C[5])(CCO){3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	113.0180	0.000	1	113.0180	0.000	1	113.0180	0.000	1	113.0180	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:N-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NCH)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NCH){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,2|H<1>}	112.8690	0.000	1	112.8690	0.000	1	112.8690	0.000	1	113.8050	1.752	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]C)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){2|H<1>,7|C<3>}	N[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]C){2|H<1>,6|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,3|C<3>}	114.7410	0.000	1	114.7410	0.000	1	114.7410	0.000	1	113.8050	1.752	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(H){1|C<4>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	114.4800	0.000	1	114.4800	0.000	1	114.4800	0.000	1	114.4800	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:1:	4:3:2:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(S[5]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H){1|C<3>,1|N<2>,2|C<4>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,2|C<4>,3|H<1>}	111.8920	0.000	1	111.8920	0.000	1	111.8920	0.000	1	111.8920	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(O[5]C[5,5])(H)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(H)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(O[5]C[5,5])(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>,3|H<1>}	114.1020	0.116	2	114.1020	0.013	2	114.1020	0.013	2	114.1475	0.360	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]Cl)2	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H){2|Cl<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]Cl)2{1|C<3>,2|C<4>,3|H<1>}	114.9200	0.000	1	114.9200	0.000	1	114.1930	1.057	2	114.1475	0.360	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]HH)(H)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]HH)(H){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>,3|H<1>}	113.4660	0.000	1	113.4660	0.000	1	114.1930	1.057	2	114.1475	0.360	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:3:	4:3:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<2>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]S[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,2|C<4>,2|H<1>}	114.3360	0.000	1	114.3360	0.000	1	114.3360	0.000	1	114.3360	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-2:H-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO){5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	113.8600	0.000	1	113.8600	0.000	1	113.8600	0.000	1	114.4963	1.411	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[6a,6a]-3:C[6a,6a]-3:C[5]-4:	C[5](C[6a]C[6a,6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CC[6a]HH)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5]N[5]O[5]H)	C[5](C[6a]C[6a,6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CC[6a]HH){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5]N[5]O[5]H){2|H<1>,3|C<4>,5|C<3>}	113.9265	0.159	2	113.9265	0.025	2	114.7083	1.846	3	114.4963	1.411	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[6a,6a]-3:C[6a,6a]-3:C[5]-4:	C[5](C[6a]C[6a,6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5]N[5]O[5]H)	C[5](C[6a]C[6a,6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3){2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])2(C[5]N[5]O[5]H){2|H<1>,3|C<4>,5|C<3>}	116.2720	0.000	1	116.2720	0.000	1	114.7083	1.846	3	114.4963	1.411	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	3:4:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO)	C[6a](C[6a]C[6a,6a]H)(C[5]N[5]O[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[5]N[5]O[5]H)(C[6a]C[6a]H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	114.5680	0.000	1	114.5680	0.000	1	114.5680	0.000	1	114.5680	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]S)(O[5]C[5,5])(H)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SCOO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]S)(O[5]C[5,5])(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SCOO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,2|H<1>}	112.2460	0.000	1	112.2460	0.000	1	111.8560	0.304	2	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]S)(O[5]C[5,5])(H)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SC[6a]OO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]S)(O[5]C[5,5])(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[6a]O[5]H)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,2|H<1>}	111.4660	0.000	1	111.4660	0.000	1	111.8560	0.304	2	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]O[5]H)(CC3)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]O[5]H)(CC3){1|O<1>,4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,2|H<1>}	116.5670	0.000	1	116.5670	0.000	1	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CCHH)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){2|C<2>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CCHH){2|C<2>,4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>,3|C<4>}	114.5453	1.874	3	114.5453	3.510	3	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CC[6a]HH)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){2|C<2>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CC[6a]HH){2|C<2>,4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>,3|C<4>}	111.5700	0.000	1	111.5700	0.000	1	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CH3)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){2|C<2>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CH3){2|C<2>,4|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>,3|C<4>}	113.6050	0.000	1	113.6050	0.000	1	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CCCH)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CCCH){1|H<1>,3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|H<1>,4|C<4>}	114.5460	0.000	1	114.2815	0.140	2	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CCCH)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CCCH){1|H<1>,3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,5|C<4>}	114.0170	0.000	1	114.2815	0.140	2	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3){1|H<1>,3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	113.9050	0.000	1	113.4862	0.328	4	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3){1|H<1>,3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,4|C<4>}	113.6620	0.392	2	113.4862	0.328	4	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3){1|H<1>,3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,2|C<3>,3|C<4>}	112.7160	0.000	1	113.4862	0.328	4	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3){1|H<1>,3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|H<1>,4|C<4>}	114.0660	0.000	1	114.0660	0.000	1	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3){1|H<1>,3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|Br<1>,1|C<3>,1|O<2>,3|C<4>}	112.8830	0.000	1	113.3647	0.780	3	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3){1|H<1>,3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<3>,1|H<1>,1|O<2>,3|C<4>}	112.8270	0.000	1	113.3647	0.780	3	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3){1|H<1>,3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>,3|C<4>}	114.3840	0.000	1	113.3647	0.780	3	113.8779	1.696	16	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,2|H<1>}	113.9295	0.272	2	113.9295	0.074	2	112.7870	3.953	3	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]S)(O[5]C[5])(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<3>,2|H<1>}	C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,2|H<1>}	110.5020	0.000	1	110.5020	0.000	1	112.7870	3.953	3	113.5295	2.142	21	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:3:	4:3:3:	3:3:4:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){1|N<3>,2|H<1>,3|C<3>}	113.7060	0.000	1	113.7060	0.000	1	113.7060	0.000	1	113.7060	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:4:	3:4:3:	4:3:3:	N[5]-3:C[6a]-3:O[5]-2:C-4:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5,6a])(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(C[6a]C[6a]2)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[5,6a]C[6a])(C[6a]C[6a]2)(O[5]C[5,6a])(CH3){2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(C[6a]C[6a]2){3|H<1>,6|C<3>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	111.6690	0.000	1	111.6690	0.000	1	111.6690	0.000	1	111.6690	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:4:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:O[5]-2:C-4:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]N[5])(CCHH)	N[5](C[5]C[6a]O[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]N[5])(CCHH){2|H<1>,5|C<3>}	N[5](C[5]C[6a]O[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2){1|H<1>,1|N<2>,6|C<3>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>}	112.5270	0.000	1	112.5270	0.000	1	112.5270	0.000	1	112.5270	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:4:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[6a]HH)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[6a]HH){2|H<1>,4|C<3>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	115.4460	0.000	1	115.4460	0.000	1	115.8635	0.349	2	115.8635	0.349	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:2:4:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:O[5]-2:C-4:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3)	N[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(CC[6a]HH)	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])(CH3){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]O[5]C)(C[5]C[5]CH)(CC[6a]HH){2|C<3>,2|H<1>}	C[6a](C[5]N[5]O[5]C)(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	116.2810	0.000	1	116.2810	0.000	1	115.8635	0.349	2	115.8635	0.349	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	3:4:4:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[5,6a]C)2(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CN[5a]HH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[5,6a]C)2(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)(CN[5a]HH){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<4>,2|H<1>,3|C<3>}	114.0400	0.000	1	114.0400	0.000	1	114.0400	0.000	1	114.0400	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:3:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CC[6a]H){1|Pt<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Pt<4>,1|O<2>,2|H<1>,3|C<3>}	111.6010	0.000	1	111.6010	0.000	1	110.5830	2.073	2	110.5830	2.073	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:3:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CHH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CHH){1|Pt<6>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Pt<6>,1|O<2>,2|H<1>,3|C<3>}	109.5650	0.000	1	109.5650	0.000	1	110.5830	2.073	2	110.5830	2.073	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]Au)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]Au)(N[5]O[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|Au<2>,1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Au<2>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	114.7430	0.000	1	114.7430	0.000	1	111.5686	4.121	5	111.4663	2.440	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|Pt<4>,1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Pt<4>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	112.0370	0.000	1	110.7750	1.296	4	111.5686	4.121	5	111.4663	2.440	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|Pt<4>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Pt<4>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	110.8925	0.159	2	110.7750	1.296	4	111.5686	4.121	5	111.4663	2.440	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|Pt<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Pt<4>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	109.2780	0.000	1	110.7750	1.296	4	111.5686	4.121	5	111.4663	2.440	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]O[5]C)(H){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(O[5]C[5])(CH3){1|N<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	111.2957	0.477	3	111.2957	0.227	3	111.2957	0.227	3	111.4663	2.440	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:2:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC3){4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	108.9570	0.000	1	108.9570	0.000	1	108.9570	0.000	1	108.9570	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:2:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|O<1>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(O[5]C[5]){1|O<1>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|O<2>,2|H<1>,4|C<3>}	110.2610	0.000	1	110.2610	0.000	1	110.2610	0.000	1	110.2610	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:3:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|H<1>,4|C<3>}	112.6503	0.503	3	112.6503	0.254	3	112.6503	0.254	3	112.6503	0.254	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,3|H<1>,6|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC){4|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<3>,2|C<4>,3|H<1>}	111.4400	0.000	1	111.4400	0.000	1	113.8720	2.183	5	113.4630	2.750	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){4|H<1>,5|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H){2|C<4>,2|H<1>,3|C<3>}	115.4710	0.000	1	115.4710	0.000	1	113.8720	2.183	5	113.4630	2.750	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H){2|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<3>,2|C<4>,3|H<1>}	114.0820	0.000	2	114.0820	0.000	2	113.8720	2.183	5	113.4630	2.750	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	114.2850	0.000	1	114.2850	0.000	1	113.8720	2.183	5	113.4630	2.750	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])2(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])2(C[6a]C[6a]2)(H){6|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]HH){2|F<1>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<4>,2|H<1>,3|C<3>}	111.4180	0.000	1	111.4180	0.000	1	111.4180	0.000	1	113.4630	2.750	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	116.3475	0.664	2	116.3475	0.441	2	116.3475	0.441	2	115.8430	0.984	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(H){3|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,4|C<3>}	114.8340	0.000	1	114.8340	0.000	1	114.8340	0.000	1	115.8430	0.984	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H){2|C<4>,2|H<1>,3|C<3>}	110.8370	0.000	1	110.8370	0.000	1	111.8076	1.141	11	111.6114	1.066	14	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<3>,2|H<1>,4|C<4>}	113.0580	0.437	2	112.0360	1.291	7	111.8076	1.141	11	111.6114	1.066	14	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<3>,2|H<1>,3|C<4>}	111.6272	1.076	5	112.0360	1.291	7	111.8076	1.141	11	111.6114	1.066	14	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]N)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(N[5]C[5]N)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|N<2>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	111.5983	1.053	3	111.5983	1.109	3	111.8076	1.141	11	111.6114	1.066	14	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H){2|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<3>,2|C<4>,3|H<1>}	110.6110	0.000	2	110.6110	0.000	2	110.8920	0.237	3	111.6114	1.066	14	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,3|H<1>,6|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<3>,2|C<4>,3|H<1>}	111.4540	0.000	1	111.4540	0.000	1	110.8920	0.237	3	111.6114	1.066	14	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:4:2:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C[6a])(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(H)	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C[6a])(N[5]C[5,5]H)(H){1|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]N[5]H)(H){1|N<2>,1|N<3>,1|O<1>,6|C<3>}	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a]){2|C<3>,2|C<4>,3|H<1>}	109.1560	0.000	1	109.1560	0.000	1	109.1560	0.000	1	111.4117	3.754	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:4:2:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H)	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a]){1|C<3>,2|H<1>,4|C<4>}	111.3555	0.747	2	111.3555	0.559	2	112.1637	2.239	3	111.4117	3.754	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:4:2:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)2(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a]){1|C<4>,2|C<3>,4|H<1>}	113.7800	0.000	1	113.7800	0.000	1	112.1637	2.239	3	111.4117	3.754	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	3:4:3:	C[6a]-3:N[3,5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(N[3,5]C[3,5]C[3])(N[5]C[5]H)(H)	N[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]CC)(H)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5]N[3,5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(N[3,5]C[3,5]C[3])(N[5]C[5]H)(H){1|C<4>,2|H<1>,6|C<3>}	N[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]CC)(H){1|C<4>,3|C<3>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[5]N[3,5]N[5]H)(C[6a]C[6a]H){3|C<3>,3|C<4>,3|H<1>}	111.4800	0.000	1	111.4800	0.000	1	111.4800	0.000	1	111.4800	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	4:3:3:	C[5]-3:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5,6]H)(H)	N[5](C[5,6]C[5]S[6]2)(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5,6]H)(H){2|S<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[5]S[6]2)(C[5]C[6a]C[5]H)(H){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	108.5850	0.000	1	108.5850	0.000	1	108.5850	0.000	1	111.7552	3.118	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]H)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	111.4170	0.000	1	111.4170	0.000	1	111.4170	0.000	1	111.7552	3.118	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]S[5]H)(H)	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]S[5]H)(H){2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H){1|N<3>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<2>,1|N<3>,1|S<4>,3|H<1>}	113.9530	0.000	1	113.9530	0.000	1	113.9530	0.000	1	111.7552	3.118	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:C[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]C)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]C)(H){2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,3|H<1>}	112.1590	0.000	1	112.1590	0.000	1	112.1590	0.000	1	111.7552	3.118	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	4:3:3:	N[3,5]-3:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]N[3,5]C[6a]H)(H)	C[6a](C[5]N[3,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]N[3,5]C[6a]H)(H){1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[6a](C[5]N[3,5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,3|H<1>}	112.1030	0.000	1	112.1030	0.000	1	112.1030	0.000	1	111.7552	3.118	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:1:	4:3:3:	N[3,5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]CC)(H)	C[6a](C[5]N[3,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[3,5]C[3,5]C[3])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,4|C<3>,4|H<1>}	N[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]CC)(H){1|C<4>,3|C<3>}	C[6a](C[5]N[3,5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,3|H<1>}	112.3140	0.000	1	112.3140	0.000	1	112.3140	0.000	1	111.7552	3.118	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H)	N[5](C[5]C[6a]N[5]H)(CC[6a]HH)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]Pt)(N[5]O[5]C)(H){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(CC[6a]HH)(O[5]C[5]){1|Pt<4>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Pt<4>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	110.2120	0.000	1	110.2120	0.000	1	110.2120	0.000	1	112.2517	0.892	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:O-2:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]O)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(OSi)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]O)2(H){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(OSi){1|O<2>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	112.5066	0.592	8	112.5066	0.351	8	112.5066	0.351	8	112.2517	0.892	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	3:4:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(N[5]O[5]C)(H){1|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	108.1290	0.000	1	108.1290	0.000	1	108.1290	0.000	1	108.1290	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){1|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	111.7640	0.000	1	110.2625	4.509	2	110.2625	4.509	2	110.3303	2.268	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]O[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,3|C<3>}	108.7610	0.000	1	110.2625	4.509	2	110.2625	4.509	2	110.3303	2.268	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]N[5]S)(H){2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(N[5]C[5]){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,2|H<1>,3|C<3>}	110.4660	0.000	1	110.4660	0.000	1	110.4660	0.000	1	110.3303	2.268	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){5|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|S<4>,4|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	113.8690	0.000	1	113.8690	0.000	1	113.8690	0.000	1	113.8690	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[3,5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[3,5]C[6a]H)(C[5]N[3,5]C[6a]H)(C[6a]C[6a]2)	C[6a](C[5]N[3,5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|O<2>,4|H<1>,6|C<3>}	N[5](C[5]C[3,5]C[6a]H)(C[5]N[3,5]C[6a]H)(C[6a]C[6a]2){1|C<4>,1|H<1>,1|O<2>,7|C<3>}	C[6a](C[5]N[3,5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,2|H<1>,3|C<4>}	114.7390	0.000	1	114.7390	0.000	1	113.8995	1.410	2	114.3767	1.388	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[3,5]-3:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]HH)(C[6a]C[6a]2)	C[6a](C[5]N[3,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[3,5]C[3,5]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){5|C<3>,6|H<1>}	N[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]HH)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]N[3,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|H<1>,3|C<4>}	113.0600	0.000	1	113.0600	0.000	1	113.8995	1.410	2	114.3767	1.388	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5,5]-3:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5,5]C)(H)	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO)	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(N[5]C[5,5]C)(H){1|C<4>,4|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]N[5,5]C[6a]H)(COO){1|C<4>,1|N<3>,1|O<1>,5|C<3>}	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,2|H<1>}	115.3310	0.000	1	115.3310	0.000	1	115.3310	0.000	1	114.3767	1.388	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<3>,2|H<1>,4|C<4>}	112.0130	0.953	2	112.0130	0.909	2	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]H)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<3>,2|H<1>,3|C<4>}	113.3246	0.555	5	113.3246	0.308	5	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH){1|S<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[5]N[5]2H){1|S<4>,2|H<1>,3|C<3>,3|C<4>}	114.5130	0.000	1	114.5130	0.000	1	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H){1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH){1|O<1>,1|S<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	110.5700	0.000	1	110.5700	0.000	1	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH){1|C<4>,1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<3>,2|H<1>,4|C<4>}	109.8290	0.000	1	109.8290	0.000	1	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CH3){1|C<4>,1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C[5]N[5]2H){1|C<3>,2|H<1>,4|C<4>}	112.0470	1.916	2	112.0470	3.672	2	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<3>,2|H<1>,4|C<4>}	112.8650	0.000	1	112.8650	0.000	1	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CC[6a]HH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){1|Cl<1>,1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(C[5]N[5]2H){1|C<3>,2|H<1>,4|C<4>}	111.0050	0.000	1	111.0050	0.000	1	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<3>,1|H<1>,1|N<3>,4|C<4>}	111.6070	0.743	4	112.2806	2.590	8	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<3>,2|H<1>,4|C<4>}	112.9543	2.069	4	112.2806	2.590	8	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){1|Cl<1>,1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(C[5]N[5]2H){1|C<3>,2|H<1>,4|C<4>}	111.4800	0.000	1	111.4800	0.000	1	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|C<3>,2|H<1>,4|C<4>}	112.2120	0.911	6	112.2120	0.830	6	112.2939	1.798	29	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[5]-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]2H)(C[5]C[5]CH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]C)(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]2H)(C[5]C[5]CH){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<3>,2|H<1>,3|C<4>}	113.8470	0.000	1	113.8470	0.000	1	113.8470	0.000	1	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(N[5]C[5]S)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[5]N[5]2H){1|S<4>,2|H<1>,3|C<3>,3|C<4>}	111.6250	0.000	1	111.6250	0.000	1	111.6250	0.000	1	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]C)(H){4|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH){1|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){2|C<3>,2|H<1>,3|C<4>}	110.0550	0.000	1	110.0550	0.000	1	110.0550	0.000	1	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,7|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO){7|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	115.4170	0.000	1	115.4170	0.000	1	112.3407	7.789	3	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	111.6340	0.000	1	111.6340	0.000	1	112.3407	7.789	3	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:3:4:	N[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){5|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	109.9710	0.000	1	109.9710	0.000	1	112.3407	7.789	3	112.2592	2.169	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	3:4:2:	C[6a]-3:N[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[5]-4:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]C)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH)	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[5]C)(N[5]C[5]H)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH){1|C<3>,1|N<2>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[5]N[5]2H)(N[6a]C[6a]){1|C<3>,2|H<1>,4|C<4>}	112.6135	1.182	2	112.6135	1.396	2	112.6135	1.396	2	112.6135	1.396	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:2:	N[5,6]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(N[5]C[5]C)(H)	N[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]HH)(CC[6]HH)	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]N[6a])(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]HH)(CC[6]HH){1|N<2>,3|C<3>}	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<4>,2|H<1>,3|C<3>}	114.6170	0.000	1	114.6170	0.000	1	114.6170	0.000	1	114.6170	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SC[6a]OO)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(SC[6a]OO){4|C<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,1|O<2>,1|S<4>,3|C<3>}	112.7350	0.000	1	112.7350	0.000	1	112.7350	0.000	1	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[5]-3:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]H)(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[5]C[5,6]H)(C[6a]C[6a]2)(N[5]C[5,6]S)(H){1|Br<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	112.1840	0.000	1	112.1840	0.000	1	112.1840	0.000	1	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<2>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,3|C<3>}	110.8800	0.000	1	110.8800	0.000	1	111.0035	0.031	2	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[5]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(SCOO){5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,1|S<4>,2|C<3>,2|H<1>}	111.1270	0.000	1	111.1270	0.000	1	111.0035	0.031	2	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,3|H<1>}	111.4960	0.000	1	111.4960	0.000	1	112.9077	1.567	3	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){1|S<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH){1|O<1>,1|S<4>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	113.8830	0.000	1	113.8830	0.000	1	112.9077	1.567	3	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CCHH){1|O<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	113.3440	0.000	1	113.3440	0.000	1	112.9077	1.567	3	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:P-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]P)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(PC[6a]2O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]P)(H){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(PC[6a]2O){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|P<4>,2|O<2>,3|C<3>}	112.5870	0.000	1	112.5870	0.000	1	112.5870	0.000	1	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,3|C<3>}	110.3845	1.939	6	110.3845	3.758	6	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|O<2>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	112.6970	0.000	1	112.6970	0.000	1	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,2|H<1>}	112.6890	0.000	1	113.8157	1.255	3	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,2|H<1>}	113.8290	0.000	1	113.8157	1.255	3	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,3|C<3>}	114.9290	0.000	1	113.8157	1.255	3	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,3|C<3>}	113.6740	0.000	1	113.6740	0.000	1	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|C<3>,3|H<1>}	113.6300	0.000	1	113.6300	0.000	1	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){1|S<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|C<3>,3|H<1>}	113.4945	0.315	2	113.4945	0.099	2	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|C<3>,3|H<1>}	112.6620	1.041	2	113.8642	2.288	4	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]S)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)2(SC[6a]OO){1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|C<3>,3|H<1>}	115.0665	0.021	2	113.8642	2.288	4	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]I)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]I)(N[5]C[5]S)(H){1|Br<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|I<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|I<1>,1|S<4>,2|C<3>,2|H<1>}	113.8960	0.000	1	113.8960	0.000	1	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]S)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]S)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,1|S<3>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<3>,1|S<4>,2|C<3>,2|H<1>}	114.6930	0.034	2	114.6930	0.001	2	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]S)(H)	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]C)(N[5]C[5]S)(H){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO){7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|S<4>,2|C<3>,2|H<1>}	113.6980	0.000	1	113.6980	0.000	1	112.8719	3.923	22	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO)	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5,5]C[5,5,6]C[5])(C[6a]C[6a]2)(N[5]C[5,6]S)(H){2|C<4>,4|C<3>,5|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]C[6a]H)(SC[6a]OO){1|H<1>,2|C<4>,4|C<3>}	C[6a](C[5]N[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|H<1>,3|C<4>}	114.1674	1.512	5	114.1674	2.285	5	114.1674	2.285	5	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:1:	4:4:4:	4:3:3:	N[5,6]-3:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]HH)(CC[6a]HH)	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	N[5](C[5]N[5,6]C[6a]H)(C[5]C[5,6]HH)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5]N[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){2|Cl<1>,1|C<3>,4|C<4>}	114.4680	0.000	1	114.4680	0.000	1	114.4680	0.000	1	112.9645	3.225	36	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:2:	4:2:4:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:N[5]-2:	C[5]-4:O[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]O[5]C)(N[5]C[5])	N[5](C[5]C[6a]2N[5])(O[5]C[5])(CH3)	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(N[5]O[5]C)(N[5]C[5]){1|N<3>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2N[5])(O[5]C[5])(CH3){1|N<3>,4|C<3>}	C[6a](C[5]C[6a]N[5]2)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,4|C<3>}	109.9112	1.189	6	109.9112	1.414	6	109.9112	1.414	6	109.9112	1.414	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]C[5]H)(O[5]N[5])	N[5](C[5]C[6a]2O[5])(C[5]C[6a]N[5])(H)	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(N[5]C[5]H)(O[5]N[5]){4|H<1>,5|C<3>}	N[5](C[5]C[6a]2O[5])(C[5]C[6a]N[5])(H){6|C<3>}	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]H)2{1|N<2>,3|H<1>,4|C<3>}	113.3448	0.974	4	113.3448	0.950	4	113.3448	0.950	4	113.3448	0.950	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-3:N-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]C[5]N)(O[5]N[5])	N[5](C[5]C[6a]2O[5])(C[5]C[6a]N[5])(NCH)	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)2(N[5]C[5]N)(O[5]N[5]){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]2O[5])(C[5]C[6a]N[5])(NCH){6|C<3>}	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]C)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<2>,4|C<3>}	115.7480	0.000	1	115.7480	0.000	1	111.4705	36.594	2	110.4433	21.462	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-3:N-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]C[5]N)(O[5]N[5])	N[5](C[5]C[6a]2O[5])(C[5]C[6a]N[5])(NCH)	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(N[5]C[5]N)(O[5]N[5]){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]2O[5])(C[5]C[6a]N[5])(NCH){6|C<3>}	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|H<1>,4|C<3>}	107.1930	0.000	1	107.1930	0.000	1	111.4705	36.594	2	110.4433	21.462	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:3:	4:3:3:	C[6a]-3:N[5]-3:N[5]-3:Ge-2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(GeF)	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N)	C[6a](C[5]N[5]2Ge)(C[6a]C[6a]F)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)2(GeF){2|C<3>,2|F<1>,2|H<1>}	N[5](C[5]C[6a]N[5]Ge)(C[5]C[5]H)(CC[6a]N){1|H<1>,3|C<3>}	C[6a](C[5]N[5]2Ge)(C[6a]C[6a]F)2{1|N<2>,2|F<1>,4|C<3>}	108.3890	0.000	1	108.3890	0.000	1	108.3890	0.000	1	110.4433	21.462	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:2:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)2(O[5]C[5])	N[5](C[5]C[6a]2O[5])(C[6a]C[6a]2)(C[5]C[5]HH)	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)2(O[5]C[5]){1|C<4>,6|C<3>,7|H<1>}	N[5](C[5]C[6a]2O[5])(C[6a]C[6a]2)(C[5]C[5]HH){2|C<4>,2|H<1>,6|C<3>}	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	112.3990	3.917	2	112.3990	15.346	2	112.3990	15.346	2	112.3990	15.346	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:2:	4:4:4:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]C[5]C)(O[5]C[5])	N[5](C[5]C[6a]2O[5])(C[5]C[5]HH)(CCHH)	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)2(N[5]C[5]C)(O[5]C[5]){1|Cl<1>,1|N<3>,4|C<3>,6|H<1>}	N[5](C[5]C[6a]2O[5])(C[5]C[5]HH)(CCHH){2|H<1>,4|C<3>}	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|H<1>,3|C<3>,3|C<4>}	107.3828	0.320	4	107.3828	0.102	4	111.9611	24.184	8	112.0099	21.182	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:2:	4:4:4:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]C[5]C)(O[5]C[5])	N[5](C[5]C[6a]2O[5])(C[5]C[5]HH)(CCHH)	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5](C[6a]C[6a]2)2(N[5]C[5]C)(O[5]C[5]){1|Cl<1>,1|N<3>,4|C<3>,6|H<1>}	N[5](C[5]C[6a]2O[5])(C[5]C[5]HH)(CCHH){2|H<1>,4|C<3>}	C[6a](C[5]C[6a]N[5]O[5])(C[6a]C[6a]H)(C[6a]C[6a]N){1|Cl<1>,1|H<1>,3|C<3>,3|C<4>}	116.5395	0.656	4	116.5395	0.430	4	111.9611	24.184	8	112.0099	21.182	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:2:	4:4:4:	4:3:3:	C[6a]-3:N[5]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]S)(O[5]C[5])	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]N[5]2O[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5]2)(N[5]C[5]S)(O[5]C[5]){2|C<4>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]O[5])(C[5]C[6a]C[5]H)(SC[6a]OO){7|C<3>}	C[6a](C[5]N[5]2O[5])(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,4|C<3>}	112.4000	0.000	1	112.4000	0.000	1	112.4000	0.000	1	112.0099	21.182	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|N<2>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<2>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	110.7880	2.659	2	111.2632	3.301	4	111.2632	3.301	4	111.2632	3.301	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|O<1>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<2>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	112.7210	0.000	1	111.2632	3.301	4	111.2632	3.301	4	111.2632	3.301	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]N[5]O)(N[5]C[5]H){1|O<1>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,3|H<1>,4|C<3>}	110.7560	0.000	1	111.2632	3.301	4	111.2632	3.301	4	111.2632	3.301	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:3:2:	4:3:3:	C[5,6a]-3:N[5]-3:C[6a]-3:C[6a]-3:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]O[5])(C[6a]C[6a]2)2	N[5](C[5]C[5,6a]C[6a]2)(C[6a]C[6a]2)(O[5]C[5,6a])	C[6a](C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]O[5])(C[6a]C[6a]2)2{5|H<1>,8|C<3>}	N[5](C[5]C[5,6a]C[6a]2)(C[6a]C[6a]2)(O[5]C[5,6a]){2|H<1>,8|C<3>}	C[6a](C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]H)2{1|O<2>,2|H<1>,6|C<3>}	110.0980	2.288	2	110.0980	5.236	2	110.0980	5.236	2	110.0980	5.236	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:1:	4:3:3:	C[5,6a]-3:C[6a]-3:C[6a]-3:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]S[5]H)	N[5](C[5]C[5,6a]C[6a]2)(S[5]C[5,6a]OO)(H)	C[6a](C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)2(N[5]S[5]H){2|O<1>,5|H<1>,6|C<3>}	N[5](C[5]C[5,6a]C[6a]2)(S[5]C[5,6a]OO)(H){6|C<3>}	C[6a](C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]H)2{1|S<4>,3|H<1>,5|C<3>}	109.1813	1.894	4	109.1813	3.586	4	109.1813	3.586	4	109.4928	3.175	5	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:1:	4:3:3:	C[5a]-3:C[6a]-3:C[5]-3:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[5]N[5]O)(N[5]S[5]H)	N[5](C[5]C[5a]C[6a]C[5])(S[5]N[5]OO)(H)	C[6a](C[5]C[5a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[5]N[5]O)(N[5]S[5]H){1|C<4>,1|N<3>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5a]C[6a]C[5])(S[5]N[5]OO)(H){1|C<4>,1|O<1>,4|C<3>}	C[6a](C[5]C[5a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,1|O<1>,1|S<4>,3|C<3>,3|H<1>}	110.7390	0.000	1	110.7390	0.000	1	110.7390	0.000	1	109.4928	3.175	5	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:N[5]-3:	C[5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(N[5]C[5]2)	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH)	C[6a](C[5]C[5,6a]2N[5])(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(N[5]C[5]2){2|C<4>,7|C<3>,7|H<1>}	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH){1|C<2>,1|C<4>,1|H<1>,1|O<2>,6|C<3>}	C[6a](C[5]C[5,6a]2N[5])(C[6a]C[6a]H)2{2|C<4>,2|H<1>,5|C<3>}	110.3090	0.000	1	110.5987	0.375	3	110.5987	0.375	3	110.6300	0.683	7	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:N[5]-3:	C[5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(N[5]C[5]2)	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH)	C[6a](C[5]C[5,6a]2N[5])(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(N[5]C[5]2){2|C<4>,7|C<3>,7|H<1>}	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH){1|C<4>,1|H<1>,1|N<2>,7|C<3>}	C[6a](C[5]C[5,6a]2N[5])(C[6a]C[6a]H)2{2|C<4>,2|H<1>,5|C<3>}	110.1850	0.000	1	110.5987	0.375	3	110.5987	0.375	3	110.6300	0.683	7	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:N[5]-3:	C[5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(N[5]C[5]2)	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH)	C[6a](C[5]C[5,6a]2N[5])(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(N[5]C[5]2){2|C<4>,7|C<3>,7|H<1>}	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH){1|F<1>,1|O<2>,2|H<1>,6|C<3>}	C[6a](C[5]C[5,6a]2N[5])(C[6a]C[6a]H)2{2|C<4>,2|H<1>,5|C<3>}	111.3020	0.000	1	110.5987	0.375	3	110.5987	0.375	3	110.6300	0.683	7	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C[5]-4:S[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO)	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH)	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO){1|F<1>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH){4|C<3>}	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,3|C<3>}	110.1705	0.931	2	110.1705	0.867	2	110.1997	0.436	3	110.6300	0.683	7	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C[5]-4:S[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO)	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CH3)	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO){1|F<1>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CH3){4|C<3>}	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,2|H<1>,3|C<3>}	110.2580	0.000	1	110.2580	0.000	1	110.1997	0.436	3	110.6300	0.683	7	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:3:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCC)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CH)(CH3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCC){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CH)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	110.6300	0.683	7	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	3:4:1:	4:3:3:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CC[6a]CH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CC[6a]CH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<1>,3|C<3>,3|H<1>}	114.4690	0.000	1	114.4690	0.000	1	114.4690	0.000	1	114.4690	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:2:	3:4:2:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:O-2:	C[6a]-3:C[5]-4:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(N[5]C[5]O)(CH3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(OH)	C[6a](C[6a]C[6a]H)(C[5]N[5]2C)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(N[5]C[5]O)(CH3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(OH){1|C<3>,1|N<2>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[5]N[5]2C)(N[6a]C[6a]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	109.1700	0.000	1	109.1700	0.000	1	109.1700	0.000	1	109.1700	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:3:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C[5]-4:C[5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH)	N[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[5]C[6a]N[5])(C[6a]C[6a]2){1|H<1>,1|N<3>,7|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){1|N<2>,2|H<1>,4|C<3>}	110.2110	0.000	1	110.2110	0.000	1	110.2110	0.000	1	109.5820	0.791	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:3:	3:3:4:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C[5]-4:C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH)	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH){2|H<1>,7|C<3>}	N[5](C[5]C[6a]N[5]C)(C[6a]C[6a]2)(C[5]N[5]C){1|H<1>,1|N<2>,5|C<3>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2C){1|N<2>,2|H<1>,4|C<3>}	108.9530	0.000	1	108.9530	0.000	1	108.9530	0.000	1	109.5820	0.791	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	3:4:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[6a](C[6a]C[6a]C[5])(C[5]C[5]N[5]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]N[5]N)(N[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]C[5])(C[5]C[5]N[5]C)(C[6a]C[6a]H){1|N<2>,2|C<4>,2|H<1>,2|N<3>,3|C<3>}	114.1430	0.000	1	114.1430	0.000	1	114.1430	0.000	1	114.1430	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:3:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	107.0140	0.000	1	107.0140	0.000	1	107.0140	0.000	1	107.0140	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:1:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5,6]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5,6]H)2(CF3)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]N[5]C)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(C[5]N[5]2C)	C[5](C[6a]C[6a]2)(N[5]C[5,6]H)2(CF3){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]N[5]C)(H){2|C<3>,2|C<4>,4|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(C[5]N[5]2C){2|C<4>,2|H<1>,3|C<3>}	112.0735	0.992	2	112.0735	0.984	2	112.0735	0.984	2	112.6770	1.455	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:1:	3:3:4:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]H)2(CF3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(C[5]N[5]2C)	C[5](C[6a]C[6a]2)(N[5]C[5]H)2(CF3){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(C[5]N[5]2C){2|C<4>,2|H<1>,3|C<3>}	113.2805	1.387	2	113.2805	1.923	2	113.2805	1.923	2	112.6770	1.455	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:1:	3:4:2:	C[6a]-3:N[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(N[5]C[5]O)(CH3)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H)	C[6a](C[6a]C[6a]H)(C[5]N[5]2C)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(N[5]C[5]O)(CH3){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]HH)(H){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[5]N[5]2C)(N[6a]C[6a]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	109.3830	0.000	1	109.3830	0.000	1	109.3830	0.000	1	109.3830	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:1:	4:3:3:	C[5,6a]-3:C[6a]-3:N[5]-3:C-4:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]H)(CCHH)	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H)	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]H)(CCHH){2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(H){4|C<3>}	C[6a](C[5]C[5,6a]N[5]C)(C[6a]C[6a]H)2{1|S<4>,3|C<3>,3|H<1>}	109.2880	0.000	1	109.2880	0.000	1	109.2880	0.000	1	109.8410	2.830	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:1:	4:3:3:	C[6a]-3:C[6a]-3:N[5]-3:C[5]-4:	C[5]-4:P[5,5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(N[5]P[5,5]H)(C[5]N[5]CH)	N[5](C[5]C[6a]2C[5])(P[5,5]N[5]3)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(N[5]P[5,5]H)(C[5]N[5]CH){1|C<4>,2|N<3>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(P[5,5]N[5]3)(H){2|H<1>,4|C<3>,5|C<4>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|P<4>,3|C<3>,4|H<1>}	110.1175	2.280	2	110.1175	5.200	2	110.1175	5.200	2	109.8410	2.830	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:2:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:O-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]O)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(OH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]O)(CH3){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CC)(OH){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	110.5750	0.000	1	110.5750	0.000	1	110.5750	0.000	1	110.5750	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]N)(N[5]C[5]C)(CC[6a]HH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]N)(N[5]C[5]C)(CC[6a]HH){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|N<2>,2|H<1>,3|C<4>}	113.2070	0.000	1	113.2070	0.000	1	113.2873	13.222	3	113.2873	13.222	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCHH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CH3){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCHH){1|O<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	109.6920	0.000	1	109.6920	0.000	1	113.2873	13.222	3	113.2873	13.222	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:3:4:	4:4:4:	4:3:3:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]O)(N[5]C[5]C)(CCHH)	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]O[5]H)(CC3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]O)(N[5]C[5]C)(CCHH){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]O[5]H)(CC3){1|O<1>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	116.9630	0.000	1	116.9630	0.000	1	113.2873	13.222	3	113.2873	13.222	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	3:4:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5a]-3:C[5]-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]C[5]H)(N[5]C[5]){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	113.5830	0.000	1	113.5830	0.000	1	113.5830	0.000	1	113.5830	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|O<2>,3|C<3>,3|H<1>}	112.6400	0.000	1	113.8624	0.601	7	113.8624	0.601	7	112.3675	2.916	17	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]){4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	114.0662	0.611	6	113.8624	0.601	7	113.8624	0.601	7	112.3675	2.916	17	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|O<2>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){4|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	111.1815	0.374	2	111.1815	0.140	2	111.3210	1.828	10	112.3675	2.916	17	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){2|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	111.7330	0.000	1	112.0615	0.216	2	111.3210	1.828	10	112.3675	2.916	17	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){4|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	112.3900	0.000	1	112.0615	0.216	2	111.3210	1.828	10	112.3675	2.916	17	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){5|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	110.7940	0.000	1	112.6305	6.745	2	111.3210	1.828	10	112.3675	2.916	17	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){2|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	114.4670	0.000	1	112.6305	6.745	2	111.3210	1.828	10	112.3675	2.916	17	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){1|O<2>,4|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	110.5350	0.000	1	110.6730	0.038	2	111.3210	1.828	10	112.3675	2.916	17	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){5|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	110.8110	0.000	1	110.6730	0.038	2	111.3210	1.828	10	112.3675	2.916	17	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HP)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HP)(H){1|P<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){2|P<4>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|P<4>,2|C<3>,3|H<1>}	110.0585	0.851	2	110.0585	0.724	2	111.3210	1.828	10	112.3675	2.916	17	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CC)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CC)(H){2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]C){1|C<2>,2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,2|H<1>,5|C<3>}	114.1290	0.000	1	114.1290	0.000	1	114.1405	0.000	2	112.8150	1.179	7	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]CH)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O){1|Cl<1>,1|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	114.1520	0.000	1	114.1520	0.000	1	114.1405	0.000	2	112.8150	1.179	7	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H){1|O<1>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|O<2>,3|C<3>,3|H<1>}	111.8255	0.370	2	112.2848	0.538	5	112.2848	0.538	5	112.8150	1.179	7	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H){1|O<1>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	112.5910	0.811	3	112.2848	0.538	5	112.2848	0.538	5	112.8150	1.179	7	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]2H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|C<4>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]2H){1|C<4>,5|C<3>,7|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.6540	0.000	1	113.6540	0.000	1	113.4760	0.063	2	113.4760	0.063	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:3:4:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){1|O<1>,1|O<2>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO){1|O<1>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|C<3>,4|H<1>}	113.2980	0.000	1	113.2980	0.000	1	113.4760	0.063	2	113.4760	0.063	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]2H)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]2H)(H){1|C<4>,1|N<2>,3|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	110.5195	0.651	2	110.5195	0.424	2	112.5100	5.434	4	113.4628	3.915	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HH)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HH)(H){3|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>,5|H<1>}	114.6190	0.000	1	114.6190	0.000	1	112.5100	5.434	4	113.4628	3.915	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H){3|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|O<1>,2|H<1>,2|N<3>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	114.3820	0.000	1	114.3820	0.000	1	112.5100	5.434	4	113.4628	3.915	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H)	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	111.6990	0.000	1	114.0026	4.278	5	114.0026	4.278	5	113.4628	3.915	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H)	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H){1|C<4>,1|O<1>,2|N<3>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	115.0870	2.817	2	114.0026	4.278	5	114.0026	4.278	5	113.4628	3.915	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C[5,5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H)	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5,5]C[5]3)(H){1|N<3>,1|O<1>,4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	114.0700	1.228	2	114.0026	4.278	5	114.0026	4.278	5	113.4628	3.915	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:1:	4:3:3:	C[6a]-3:N[5]-3:C[5]-4:H-1:	P[5,6]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(N[5]P[5,6]H)(C[5]O[5]HH)(H)	N[5](P[5,6]N[6]2O[5])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(N[5]P[5,6]H)(C[5]O[5]HH)(H){2|C<3>,2|H<1>,2|N<2>}	N[5](P[5,6]N[6]2O[5])(C[5]C[6a]C[5]H)(H){2|C<3>,2|H<1>,2|P<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,1|P<4>,5|H<1>}	114.0190	0.185	2	114.0190	0.034	2	114.0190	0.034	2	113.4628	3.915	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[3,6]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[3,6]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[3,6]C[3,6]C[3]C[6])(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[3,6]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[3,6]C[3,6]C[3]C[6])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.6850	0.000	2	113.6850	0.000	2	113.6850	0.000	2	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(H){2|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.1840	0.000	1	112.1840	0.000	1	111.5753	0.693	3	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(C[5]N[5]CC)(H)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5,5]C[6a])(C[6a]C[6a]2)(C[5]N[5]CC)(H){3|H<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,3|H<1>,8|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	111.2710	0.911	2	111.2710	0.829	2	111.5753	0.693	3	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<2>,1|O<2>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|O<2>,2|C<2>,3|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,2|C<3>,2|C<4>,3|H<1>}	118.3340	0.000	1	118.3340	0.000	1	116.1497	3.880	3	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H)	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CH)(H){1|C<2>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)2(C[6a]C[6a]2){1|O<2>,2|C<2>,3|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,2|C<3>,2|C<4>,3|H<1>}	115.6070	0.000	1	115.6070	0.000	1	116.1497	3.880	3	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|S<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(C[6a]C[6a]2){1|S<4>,4|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	114.5080	0.000	1	114.5080	0.000	1	116.1497	3.880	3	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)2(N[5]C[5]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){5|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(N[5]C[5]2){1|Rh<6>,1|N<2>,1|N<3>,4|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	112.5560	1.863	4	112.5560	3.472	4	112.5560	3.472	4	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N[5a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]N[5a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)2(N[5a]C[5a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]N[5a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){5|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(N[5a]C[5a]2){1|N<3>,5|C<3>,6|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	114.9510	5.818	2	114.2048	9.473	6	114.2048	9.473	6	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:N[5a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]N[5a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N[5](C[5]C[6a]C[5]H)2(N[5a]C[5a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]N[5a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(H){5|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(N[5a]C[5a]2){2|N<2>,4|C<3>,6|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	113.8317	1.987	4	114.2048	9.473	6	114.2048	9.473	6	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[5]C[6a]C[5]H)(C[6]C[6]O[6]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6]C[6]O[6]H)(C[5]O[5]O){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.6310	0.000	1	113.6310	0.000	1	113.6310	0.000	1	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(C[5]O[5]HH)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	116.8050	0.000	1	116.8050	0.000	1	116.8050	0.000	1	113.8217	6.031	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:2:	3:4:2:	4:3:3:	N[5]-3:C[6a]-3:C[5]-4:O-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(OH)	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]C[5]O)(N[5]C[5])	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(OH){1|N<2>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]C[5]O)(N[5]C[5]){3|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]O)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	111.5290	0.000	1	111.5290	0.000	1	111.5290	0.000	1	111.5290	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:3:	4:4:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]C[5]HN)(N[5]C[5]H)	N[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]C[5]HN)(N[5]C[5]H){6|C<3>,6|H<1>}	N[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(H){1|N<3>,2|H<1>,5|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|N<3>,2|C<4>,3|C<3>,4|H<1>}	109.7287	0.959	4	109.7287	0.919	4	109.7287	0.919	4	109.6377	1.356	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:3:4:3:	4:4:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)2(C[5]O[5]HH)(N[5]S[5]H)	N[5](C[5]C[6a]2C[5])(S[5]O[5]OO)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)2(C[5]O[5]HH)(N[5]S[5]H){2|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]2C[5])(S[5]O[5]OO)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|O<2>,1|S<4>,3|C<3>,5|H<1>}	109.4555	1.981	2	109.4555	3.923	2	109.4555	3.923	2	109.6377	1.356	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	3:4:3:	3:4:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5,6a]-3:C[5]-4:N-3:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]N)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]N)(H){1|O<2>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH){2|H<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]O){1|N<3>,3|H<1>,6|C<3>}	112.5425	0.547	2	112.5425	0.299	2	112.5425	0.299	2	112.5425	0.299	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:1:	3:4:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:H-1:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]N[5]H)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(N[5]N[5]H)(H){1|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(H){2|H<1>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H){1|N<2>,4|C<3>,5|H<1>}	114.5590	0.035	2	114.5590	0.001	2	114.5590	0.001	2	113.7220	1.654	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:1:	3:4:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:H-1:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]H)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(H)	C[6a](C[6a]C[6a,6a]H)(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]H)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(H){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[5]C[5]N[5]H)(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>}	112.8850	1.469	2	112.8850	2.159	2	112.8850	2.159	2	113.7220	1.654	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]H)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]H)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(H){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|O<2>,2|C<3>,4|H<1>}	113.5190	0.000	1	113.5190	0.000	1	113.5190	0.000	1	110.8510	14.236	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]H)(H)	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]O[5]H)(H){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|O<2>,5|H<1>}	108.1830	0.000	1	108.1830	0.000	1	108.1830	0.000	1	110.8510	14.236	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,2|O<2>,3|C<3>}	113.7990	0.000	1	113.7990	0.000	1	113.4700	0.216	2	113.4700	0.216	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CNO){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|C<3>,4|H<1>}	113.1410	0.000	1	113.1410	0.000	1	113.4700	0.216	2	113.4700	0.216	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CH3){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	111.2310	0.000	1	111.2310	0.000	1	110.6125	0.765	2	111.6682	2.134	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]C)(H){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5])(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>}	109.9940	0.000	1	109.9940	0.000	1	110.6125	0.765	2	111.6682	2.134	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CH3){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	112.9255	0.313	2	112.9255	0.098	2	112.1960	2.188	4	111.6682	2.134	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]O[5]C)(H){2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC3){1|S<4>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,1|S<4>,2|C<4>,3|H<1>}	112.9390	0.000	1	112.9390	0.000	1	112.1960	2.188	4	111.6682	2.134	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:2:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]O[5]C)(H){2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(O[5]C[5])(CCHH){1|S<4>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,1|S<4>,2|C<4>,3|H<1>}	109.9940	0.000	1	109.9940	0.000	1	112.1960	2.188	4	111.6682	2.134	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	113.5560	0.812	2	113.9110	0.708	3	113.9110	0.708	3	113.5812	0.907	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]CH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,3|C<3>,4|H<1>}	114.6210	0.000	1	113.9110	0.708	3	113.9110	0.708	3	113.5812	0.907	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]H)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]H)(H){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,5|H<1>}	112.5920	0.000	1	112.5920	0.000	1	112.5920	0.000	1	113.5812	0.907	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:2:	4:3:3:	N[5]-3:C[5]-4:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]O[5])(C[5]C[5,5]HH)(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5,5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](N[5]C[6a]O[5])(C[5]C[5,5]HH)(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5,5]){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,4|H<1>}	112.3710	0.000	1	112.3710	0.000	1	112.3710	0.000	1	112.3710	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(SC[6a]OO){2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,3|C<3>,4|H<1>}	109.9810	0.000	1	109.9810	0.000	1	110.8240	1.421	2	110.5178	0.840	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|S<2>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5])(SC[6a]OO){1|S<2>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,3|C<3>,4|H<1>}	111.6670	0.000	1	111.6670	0.000	1	110.8240	1.421	2	110.5178	0.840	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]2H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]2H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	110.8130	0.000	1	110.8130	0.000	1	110.8130	0.000	1	110.5178	0.840	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:N[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(H)	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|N<3>,1|S<4>,4|H<1>}	109.6100	0.000	1	109.6100	0.000	1	109.6100	0.000	1	110.5178	0.840	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	3:4:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a,6a]-3:C[5]-4:C[6a]-3:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]CC)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]CC)(N[5]C[5]H)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|H<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(C[6a]C[6a]H){2|C<4>,3|H<1>,5|C<3>}	111.5540	0.000	1	111.5540	0.000	1	111.5540	0.000	1	111.5540	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:2:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(N[5]C[5]H)(H){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|C<2>,1|C<3>,1|N<2>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,2|C<4>,4|H<1>}	111.9150	0.000	1	111.9150	0.000	1	111.9150	0.000	1	111.9150	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]H)(H){1|Cl<1>,1|Si<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|Si<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|C<4>,3|C<3>,3|H<1>}	111.4230	0.000	1	111.4230	0.000	1	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){1|N<3>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]N){2|C<3>,2|C<4>,4|H<1>}	109.6710	0.000	1	109.6710	0.000	1	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){2|H<1>,3|C<3>,3|C<4>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.2540	0.000	1	112.3813	2.454	6	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.2523	1.512	4	112.3813	2.454	6	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Cl<1>,2|C<3>,2|C<4>,3|H<1>}	111.0250	0.000	1	112.3813	2.454	6	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	113.5800	0.000	1	113.5800	0.000	1	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){1|S<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|S<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.9170	0.000	1	112.3402	3.040	10	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|H<1>,2|C<3>,3|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	111.7170	0.000	1	112.3402	3.040	10	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|C<2>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,1|C<3>,2|C<4>,4|H<1>}	112.5400	0.000	1	112.3402	3.040	10	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.2350	0.000	1	112.3402	3.040	10	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	111.9988	2.112	6	112.3402	3.040	10	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]H)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,3|C<4>,3|H<1>}	115.1370	0.000	1	115.1370	0.000	1	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]FN)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]FN)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|F<1>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|F<1>,1|N<3>,2|C<4>,3|H<1>}	115.9130	0.000	1	115.9130	0.000	1	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]N[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]H)(H){1|C<3>,1|N<2>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(H){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]N[6a]H){1|C<3>,2|C<4>,4|H<1>}	112.0010	0.000	1	112.0010	0.000	1	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)2(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]H)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)2(H){1|C<4>,2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>,5|H<1>}	112.9980	0.753	3	112.9980	0.566	3	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H){1|Br<1>,1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	112.7340	0.000	1	112.7340	0.000	1	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	112.7460	0.000	1	112.7460	0.000	1	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H){1|N<3>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>,2|N<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	111.9860	0.000	1	113.4027	8.234	3	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	114.1110	3.668	2	113.4027	8.234	3	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]H)(H){1|S<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>,2|S<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	112.2260	0.000	1	112.2260	0.000	1	112.6556	2.979	31	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]S[5]H)(H)	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]S[5]H)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|N<3>,1|S<4>,4|H<1>}	113.2375	0.052	2	112.5843	1.281	3	112.8475	1.131	4	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]S[5]H)(H)	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]S[5]H)(H){2|C<3>,2|O<1>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|N<3>,1|S<4>,4|H<1>}	111.2780	0.000	1	112.5843	1.281	3	112.8475	1.131	4	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HP)(N[5]S[5]H)(H)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HP)(N[5]S[5]H)(H){2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H){1|H<1>,1|P<4>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,1|P<4>,1|S<4>,4|H<1>}	113.6370	0.000	1	113.6370	0.000	1	112.8475	1.131	4	112.6775	2.732	35	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CN[5a]HH)(N[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(CN[5a]HH)(N[5]C[5]){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,4|H<1>}	113.3880	0.000	1	113.3880	0.000	1	113.3880	0.000	1	110.8540	1.647	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]2H)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]2H)(N[5]O[5]C)(H){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	110.5260	0.000	1	110.5260	0.000	1	110.5931	1.341	8	110.8540	1.647	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]O[5]C)(H){1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	111.3470	0.000	1	111.3470	0.000	1	110.5931	1.341	8	110.8540	1.647	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]O[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(CC[6a]HH)(O[5]C[5]){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	110.4787	1.322	6	110.4787	1.747	6	110.5931	1.341	8	110.8540	1.647	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:O-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(OC)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]O)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(OC){1|O<2>,3|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	110.7200	0.000	1	110.7200	0.000	1	110.7200	0.000	1	110.8540	1.647	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]O[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]O[5]S)(H){2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|S<4>,2|O<2>,3|H<1>}	110.5410	0.000	1	110.5410	0.000	1	110.5410	0.000	1	110.8540	1.647	11	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]C)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	115.1700	0.161	2	115.1700	0.026	2	114.2284	0.860	5	113.4521	1.897	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.9850	0.000	1	113.9850	0.000	1	114.2284	0.860	5	113.4521	1.897	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.0650	0.000	1	113.0650	0.000	1	114.2284	0.860	5	113.4521	1.897	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	113.7520	0.000	1	113.7520	0.000	1	114.2284	0.860	5	113.4521	1.897	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:N-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]N)(H)	N[5](C[5]C[6a]C[5]H)2(NCH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]N)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(NCH){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	112.6975	1.101	2	112.6975	1.212	2	113.8820	3.784	6	113.4521	1.897	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:N-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]N)(H)	N[5](C[5]C[6a]C[5]H)2(NPdC)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]N)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(NPdC){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	114.4742	2.121	4	114.4742	4.499	4	113.8820	3.784	6	113.4521	1.897	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]O){1|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<3>,3|C<3>,3|H<1>}	112.8648	0.367	5	112.8648	0.134	5	112.7341	0.616	9	113.4521	1.897	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SCO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<3>,2|C<4>,4|H<1>}	112.0110	0.467	3	112.0110	0.218	3	112.7341	0.616	9	113.4521	1.897	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(SCO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(H){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(SCO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|N<3>,1|S<3>,4|H<1>}	114.2500	0.000	1	114.2500	0.000	1	112.7341	0.616	9	113.4521	1.897	20	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HH){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>,5|C<4>}	113.1060	0.000	1	113.1060	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(CCCH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(CCCH){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|H<1>,3|C<3>,3|C<4>}	110.9820	0.000	1	110.9820	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)2(CC[6a]HH){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,3|C<4>,5|C<3>}	113.6120	0.000	1	113.6120	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|C<2>,2|C<3>,2|F<1>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC3){2|C<3>,2|F<1>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	112.6445	0.343	2	112.6445	0.118	2	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]2H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]2H){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	112.8120	0.000	1	112.8120	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){1|I<1>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HH){1|I<1>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	112.3050	0.000	1	112.3050	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(CCCH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)2(CCCH){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	112.9160	0.000	1	112.9160	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(CC[6a]HH){4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	114.2660	2.076	2	113.2010	5.558	3	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)2(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(H){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)2(CC[6a]HH){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	111.0710	0.000	1	113.2010	5.558	3	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CH3){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,3|C<4>,3|H<1>}	112.6740	0.000	1	112.6740	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]C)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CH3){2|C<3>,2|H<1>,2|O<2>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	116.5830	0.000	1	116.5830	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH){1|C<4>,1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	113.2220	0.000	1	112.8020	0.353	2	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]CH)(N[5]C[5]C)(H){3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CCHH){1|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	112.3820	0.000	1	112.8020	0.353	2	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]C)(H){1|S<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]HH){1|S<4>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,4|H<1>}	113.1980	0.000	1	113.1980	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CCHH){2|C<2>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<2>,2|C<4>,2|O<2>}	114.3427	0.798	3	114.3427	0.637	3	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CC[6a]HH){2|C<2>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[5,6a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<2>,2|C<4>,2|O<2>}	111.3580	0.000	1	111.3580	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]CC)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]H)(CH3){2|C<2>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,2|C<2>,2|C<4>,2|H<1>}	115.8290	0.000	1	115.8290	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5]C)(H){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]C)(CC[6a]HH){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	111.9300	0.000	1	111.9300	0.000	1	113.2195	2.261	22	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<4>,2|H<1>,3|C<3>}	112.2770	0.000	1	112.3070	0.002	2	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<4>,2|H<1>,3|C<3>}	112.3370	0.000	1	112.3070	0.002	2	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|C<4>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	113.9457	1.320	3	112.7530	2.662	6	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<4>,2|H<1>,3|C<3>}	111.1015	0.177	2	112.7530	2.662	6	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]S)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	112.4780	0.000	1	112.7530	2.662	6	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){1|C<4>,1|S<2>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|S<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,3|H<1>}	114.0390	0.000	1	113.6974	0.736	5	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){1|N<3>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,3|H<1>}	112.7885	0.206	2	113.6974	0.736	5	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,3|H<1>}	114.4355	0.209	2	113.6974	0.736	5	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|S<4>,3|C<4>,3|H<1>}	112.4100	0.158	2	112.4100	0.025	2	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,3|H<1>}	112.2960	0.000	1	112.2960	0.000	1	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]S)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|N<3>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	113.8150	0.000	1	113.8150	0.000	1	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	113.0440	0.000	1	113.0440	0.000	1	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|F<1>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<3>,1|F<1>,1|S<4>,2|C<4>,3|H<1>}	110.9200	0.000	1	110.9200	0.000	1	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|F<1>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|F<1>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	113.5930	0.638	2	113.5930	0.407	2	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(H){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	114.4850	0.000	1	114.4850	0.000	1	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|S<4>,2|C<4>,3|H<1>}	112.8760	0.000	1	113.0620	0.069	2	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,1|S<4>,2|C<4>,3|H<1>}	113.2480	0.000	1	113.0620	0.069	2	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HO)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,1|S<4>,2|C<4>,3|H<1>}	112.7685	0.302	2	112.7685	0.091	2	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(H){1|N<3>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>,2|S<4>,3|H<1>}	112.2410	0.000	1	112.2410	0.000	1	112.9662	1.168	27	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]S[5]C)(H)	N[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]S[5]C)(H){2|C<3>,2|O<1>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CH3){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	111.8610	0.000	1	111.8610	0.000	1	112.2430	0.292	2	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]S[5]C)(H)	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]S[5]C)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]C[5]H)(S[5]N[5]OO)(CC3){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Br<1>,1|C<3>,1|C<4>,1|N<3>,1|S<4>,3|H<1>}	112.6250	0.000	1	112.6250	0.000	1	112.2430	0.292	2	113.0471	1.605	51	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:3:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]H)(COO){1|S<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(H){1|C<4>,1|S<4>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	110.4150	0.000	1	110.4150	0.000	1	110.4150	0.000	1	110.4150	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:3:	4:4:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CCH)	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CCH){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,2|C<3>,4|H<1>}	110.4490	0.000	1	110.4490	0.000	1	110.4490	0.000	1	110.4490	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:1:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]S[5]H)(CH3)	N[5](C[5]C[6a]C[5]C)(S[5]O[5]OO)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]S[5]H)(CH3){2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]C[5]C)(S[5]O[5]OO)(H){2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,1|S<4>,5|H<1>}	109.9290	0.000	1	109.9290	0.000	1	109.9290	0.000	1	109.9290	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:2:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:S-4:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CH3)	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CH3){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,2|C<3>,4|H<1>}	111.9030	0.000	1	111.9030	0.000	1	111.9030	0.000	1	111.9030	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:3:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:S-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(SCO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(N[5]C[5]S)(CH3){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(SCO){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|N<3>,1|S<3>,4|H<1>}	109.7080	1.006	2	109.7080	1.011	2	109.7080	1.011	2	109.7080	1.011	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(CH3)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]S)(CH3){1|O<2>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|C<2>,1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<2>,1|C<4>,1|S<4>,2|C<3>,3|H<1>}	113.1700	0.000	2	113.1700	0.000	2	112.3935	1.231	4	112.3935	1.231	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrHH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrHH){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	110.8170	0.000	1	110.8170	0.000	1	112.3935	1.231	4	112.3935	1.231	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:3:4:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(CBrHH)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(CBrHH){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){1|S<2>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|S<2>,1|S<4>,2|C<4>,3|H<1>}	112.4170	0.000	1	112.4170	0.000	1	112.3935	1.231	4	112.3935	1.231	4	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	3:4:4:3:	4:4:4:	4:3:3:	C[6a]-3:C[5]-4:C-4:N[5]-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(N[5]C[5]S)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(N[5]C[5]S){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(SC[6a]OO){2|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	110.0160	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]N[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]N[5,5]S[5])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]N[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	N[5](C[5,5]N[5,5]S[5])(C[5]C[6a]C[5]H)(H){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,5|H<1>}	114.2730	0.000	1	114.2730	0.000	1	114.2730	0.000	1	114.5927	1.624	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:1:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(C[6a]C[6a]2)(H){1|N<2>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(H){1|C<2>,1|H<1>,1|N<2>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,3|H<1>,4|C<3>}	115.6085	0.750	2	114.6566	1.999	5	114.6566	1.999	5	114.5927	1.624	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:1:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(H){1|C<2>,1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,3|H<1>,4|C<3>}	115.5370	0.000	1	114.6566	1.999	5	114.6566	1.999	5	114.5927	1.624	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:1:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(C[6a]C[6a]2)(H){2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(H){1|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{3|H<1>,5|C<3>}	113.2645	0.985	2	114.6566	1.999	5	114.6566	1.999	5	114.5927	1.624	6	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:2:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:O-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]O)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(OH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]O)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(OH){1|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|H<1>,5|C<3>}	112.5245	0.883	2	112.5245	0.780	2	112.5245	0.780	2	112.5245	0.780	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5,6]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(N[5]N[5,6]C)(H)	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(N[5]N[5,6]C)(H){1|C<4>,3|C<3>,3|H<1>}	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CC[6a]O){1|C<4>,4|C<3>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	112.3590	0.000	1	112.3590	0.000	1	112.3590	0.000	1	112.8535	0.489	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]Pd)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|Pd<5>,2|H<1>,7|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[6a]C[5]H)(C[5]N[5]Pd){1|C<4>,1|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	113.3480	0.000	1	113.3480	0.000	1	113.3480	0.000	1	112.8535	0.489	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	N[5,6]-3:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]CN)(C[6a]C[6a]2)(N[5]N[5,6]S)(H)	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]CN)(C[6a]C[6a]2)(N[5]N[5,6]S)(H){3|H<1>,4|C<3>}	N[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,2|H<1>,2|N<3>}	112.1795	0.681	2	112.1795	0.464	2	112.1795	0.464	2	111.9421	1.062	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CH3){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|H<1>,4|C<3>}	112.9500	0.000	1	112.9500	0.000	1	113.3065	0.254	2	111.9421	1.062	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(C[6a]C[6a]2)(H){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CH3){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,3|H<1>,4|C<3>}	113.6630	0.000	1	113.6630	0.000	1	113.3065	0.254	2	111.9421	1.062	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|S<4>,2|H<1>,3|C<3>}	110.9300	0.000	1	111.2173	0.121	3	111.1412	0.104	4	111.9421	1.062	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<4>,3|C<3>,3|H<1>}	111.3610	0.344	2	111.2173	0.121	3	111.1412	0.104	4	111.9421	1.062	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H)	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]C[5]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,3|C<3>,4|H<1>}	110.9130	0.000	1	110.9130	0.000	1	111.1412	0.104	4	111.9421	1.062	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:4:	4:3:3:	C[3,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[6a]C[3])(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](C[5]C[3,5]C[6a]H)(O[5]C[3,5])(CH3)	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[3,5]C[3,5]C[6a]C[3])(C[6a]C[6a]2)(N[5]O[5]C)(H){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[3,5]C[6a]H)(O[5]C[3,5])(CH3){1|C<4>,4|C<3>}	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|H<1>,3|C<4>}	110.7100	0.000	1	110.7100	0.000	1	110.7100	0.000	1	112.3600	2.500	10	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](C[5]C[5,5]C[6a]H)(O[5]C[5,5])(CH3)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]O[5]C)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,5]C[6a]H)(O[5]C[5,5])(CH3){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	115.8900	0.000	1	115.8900	0.000	1	115.8900	0.000	1	112.3600	2.500	10	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:N[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CH3)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CH3){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<2>,1|N<2>,2|C<3>,2|C<4>,2|H<1>}	112.8585	0.326	2	112.5682	0.226	6	112.5682	0.226	6	112.3600	2.500	10	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:N[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CH3)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]N[5]C)(H){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(CH3){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|C<4>,3|H<1>}	112.4230	0.507	4	112.5682	0.226	6	112.5682	0.226	6	112.3600	2.500	10	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]O[5]S)(H)	N[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(SC[6a]OO)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]O[5]S)(H){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|S<4>,2|C<3>,3|H<1>}	110.0780	0.000	1	110.0780	0.000	1	110.0780	0.000	1	112.3600	2.500	10	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:2:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:O[5]-2:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(N[5]O[5]C)(H)	N[5](C[5]C[6a]C[5]H)(O[5]C[5,5])(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(N[5]O[5]C)(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(O[5]C[5,5])(CC3){1|N<3>,1|O<2>,2|C<3>,2|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<2>,2|H<1>,4|C<4>}	111.5130	0.000	1	111.5130	0.000	1	111.5130	0.000	1	112.3600	2.500	10	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H){2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|C<3>,4|H<1>}	113.6250	0.034	2	113.6250	0.001	2	113.6250	0.001	2	112.8340	1.878	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:1:	4:3:3:	P[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:N[5]-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](P[5]C[6a]C[5]Rh)(C[6a]C[6a]2)(N[5]N[5]H)(H)	N[5](C[5]C[6a]P[5]H)(N[5]C[5]C)(H)	C[6a](C[5]N[5]P[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](P[5]C[6a]C[5]Rh)(C[6a]C[6a]2)(N[5]N[5]H)(H){1|O<2>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]P[5]H)(N[5]C[5]C)(H){1|Rh<6>,1|H<1>,4|C<3>}	C[6a](C[5]N[5]P[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Rh<6>,1|C<4>,1|N<3>,2|C<3>,3|H<1>}	111.2520	0.000	1	111.2520	0.000	1	111.2520	0.000	1	112.8340	1.878	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[4,5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[4,5]C[6a]H)(C[6a]C[6a]2)(O[5]C[4,5])	C[6a](C[5]C[4,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|N<3>,4|C<3>,5|H<1>}	N[5](C[5]C[4,5]C[6a]H)(C[6a]C[6a]2)(O[5]C[4,5]){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C[6a](C[5]C[4,5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	111.3290	0.000	1	111.3290	0.000	1	111.3290	0.000	1	112.3058	3.765	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,3|H<1>,7|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(O[5]C[5]){3|H<1>,7|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,4|C<3>}	112.9630	0.000	1	112.9630	0.000	1	114.8805	7.354	2	112.3058	3.765	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|C<4>,1|O<2>,5|H<1>,6|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	116.7980	0.000	1	116.7980	0.000	1	114.8805	7.354	2	112.3058	3.765	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,6])	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]N[5])(C[6a]C[6a]2)(H){1|Cl<1>,1|N<3>,3|H<1>,5|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,6]){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	111.7210	0.000	1	111.7210	0.000	1	112.2840	0.634	2	112.3058	3.765	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5])	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(C[6a]C[6a]2)(H){2|N<3>,2|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5]){3|H<1>,6|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|N<2>,2|H<1>,5|C<3>}	112.8470	0.000	1	112.8470	0.000	1	112.2840	0.634	2	112.3058	3.765	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5,6]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|C<4>,1|N<3>,1|O<1>,5|C<3>,5|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,3|H<1>,6|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<4>,2|H<1>,3|C<3>}	112.1490	0.000	1	112.1490	0.000	1	112.1490	0.000	1	112.3058	3.765	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5,6])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]C[6a]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|S<2>,2|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5,6]){1|S<2>,3|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	111.9560	0.000	1	111.9560	0.000	1	110.9817	1.317	3	112.3058	3.765	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]F)(C[6a]C[6a]H)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|C<4>,1|F<1>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){1|C<4>,4|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]F)(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	109.7170	0.000	1	109.7170	0.000	1	110.9817	1.317	3	112.3058	3.765	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:2:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]O[5])(C[6a]C[6a]2)(H){1|N<2>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(O[5]C[5]){5|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	111.2720	0.000	1	111.2720	0.000	1	110.9817	1.317	3	112.3058	3.765	9	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:N-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]N)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(NCH)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]N)(H){1|N<3>,1|O<1>,1|S<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]N[5]S)(NCH){1|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|H<1>,2|N<3>,4|C<3>}	114.6910	0.000	1	114.6910	0.000	1	114.6910	0.000	1	113.6980	2.645	5	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|H<1>,4|C<3>}	111.1550	0.000	1	111.1550	0.000	1	111.1550	0.000	1	113.6980	2.645	5	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){1|Pd<4>,2|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2){1|Pd<4>,3|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,3|H<1>,4|C<3>}	114.3730	1.475	2	114.2147	1.163	3	114.2147	1.163	3	113.6980	2.645	5	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){2|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2){3|H<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,3|H<1>,4|C<3>}	113.8980	0.000	1	114.2147	1.163	3	114.2147	1.163	3	113.6980	2.645	5	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]N)(CCCH)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|N<2>,1|O<2>,3|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]N)(CCCH){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]2S[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(C[5]S[5]CC)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]2S[5])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){10|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(C[5]S[5]CC){2|H<1>,6|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|S<2>,2|H<1>,4|C<3>}	112.7230	0.000	1	112.7230	0.000	1	112.7230	0.000	1	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[6a]N[5])(CC[6a]HH)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(N[5]C[5]C)(H){1|Br<1>,1|H<1>,2|N<3>,2|O<1>,3|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[6a]N[5])(CC[6a]HH){6|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	111.8500	0.000	1	111.8500	0.000	1	111.8500	0.000	1	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CCCH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]C)(H){2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]C)(CCCH){5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,2|H<1>,5|C<3>}	113.5800	0.000	1	113.5800	0.000	1	113.4559	0.961	11	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CC[6a]HH){1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,3|C<3>,3|H<1>}	113.4185	1.118	4	113.4185	1.250	4	113.4559	0.961	11	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]N)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]N)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	113.1142	1.152	4	113.1142	1.327	4	113.4559	0.961	11	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,3|C<3>,3|H<1>}	114.1520	0.649	2	114.1520	0.421	2	113.4559	0.961	11	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Fe<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|S<4>,3|C<3>,3|H<1>}	113.9165	0.260	2	112.8527	3.429	3	112.5628	2.982	5	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5])(SC[6a]OO){1|Ru<10>,1|Pd<4>,1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|S<4>,3|C<3>,3|H<1>}	110.7250	0.000	1	112.8527	3.429	3	112.5628	2.982	5	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(SCOO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Pd<4>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6]N[5])(SCOO){1|Pd<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,1|S<4>,3|C<3>,3|H<1>}	110.6380	0.000	1	110.6380	0.000	1	112.5628	2.982	5	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(SC[6a]OO){1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|S<4>,3|C<3>,3|H<1>}	113.6180	0.000	1	113.6180	0.000	1	112.5628	2.982	5	113.1667	1.598	19	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	3:3:4:	N[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[5]CuC)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H)	C[5](N[5]C[5]CuC)(C[6a]C[6a]2)(N[5]C[5]H)(H){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H){1|Cu<5>,1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(C[5]N[5]2H){1|Cu<5>,2|C<3>,2|H<1>,3|C<4>}	113.8680	0.000	1	113.8680	0.000	1	114.0087	0.056	3	114.0087	0.056	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	3:3:4:	N[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[5]CuC)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H)	C[5](N[5]C[5]CuC)(C[6a]C[6a]2)(N[5]C[5]H)(H){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H){1|Cu<5>,1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(C[5]N[5]2H){1|Cu<5>,1|C<3>,3|C<4>,3|H<1>}	114.2810	0.000	1	114.2810	0.000	1	114.0087	0.056	3	114.0087	0.056	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	3:3:4:	N[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[5]MoC)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[5]N[5]2H)	C[5](N[5]C[5]MoC)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|Mo<6>,1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[5]N[5]2H){1|Mo<6>,1|C<3>,3|C<4>,3|H<1>}	113.8770	0.000	1	113.8770	0.000	1	114.0087	0.056	3	114.0087	0.056	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:2:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:N[6a]-2:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]N[6a])(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a])	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]N[6a])(N[5]C[5]H)(H){1|N<3>,1|O<1>,3|C<3>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(H){1|N<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)(N[6a]C[6a]){2|C<3>,2|C<4>,4|H<1>}	114.7740	0.000	1	114.7740	0.000	1	114.7740	0.000	1	114.7740	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|N<3>,1|O<1>,3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,7|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	113.4190	0.000	1	113.4190	0.000	1	113.4190	0.000	1	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6]C[5]2)(C[6a]C[6a]2)(N[5]C[5,6]H)(H)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]C[6a]H)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,5]C[5,6]C[5]2)(C[6a]C[6a]2)(N[5]C[5,6]H)(H){1|O<2>,2|H<1>,2|O<1>,7|C<3>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]C[6a]H)(H){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,2|C<4>,2|H<1>,3|C<3>}	113.1580	0.000	1	113.1580	0.000	1	113.1580	0.000	1	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5,5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]3)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,6|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5,5]C[5]3)(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	112.3000	0.000	1	112.3000	0.000	1	112.3000	0.000	1	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H)	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|Cl<1>,1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]Cl)(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	112.5480	0.000	1	112.5480	0.000	1	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.7007	2.348	3	112.7007	5.513	3	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H)	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]C)(C[6a]C[6a]H){2|C<3>,2|C<4>,4|H<1>}	111.6870	0.000	1	111.6870	0.000	1	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.5370	0.000	1	113.7135	0.451	4	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.3410	0.000	1	113.7135	0.451	4	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.9880	1.015	2	113.7135	0.451	4	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]O[5]N)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]O[5]N)(C[6a]C[6a]2)(N[5]C[5]H)(H){4|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|Cl<1>,1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	114.9460	0.000	1	114.9460	0.000	1	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]S[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]S[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){2|O<1>,4|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){1|S<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	111.5190	0.000	1	111.5190	0.000	1	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>,6|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CC)(H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<4>,3|C<3>,3|H<1>}	114.3640	0.000	1	114.3640	0.000	1	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|Cl<1>,2|C<4>,2|H<1>,3|C<3>}	115.4830	0.000	1	115.2370	0.121	2	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|N<3>,1|O<1>,4|H<1>,6|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H){1|H<1>,5|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	114.9910	0.000	1	115.2370	0.121	2	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]S[5])(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]S[5])(C[6a]C[6a]2)(N[5]C[5]H)(H){1|N<3>,2|O<1>,4|H<1>,6|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H){1|H<1>,1|S<4>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|C<4>,3|H<1>}	111.4950	0.000	1	111.4950	0.000	1	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5]3)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,2|O<1>,3|H<1>,6|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CC)(H){1|H<1>,5|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	114.8470	0.000	1	114.8470	0.000	1	113.4273	2.489	16	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[3x5,6]C[6,6a]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[3x5,6]C[5]C)(C[5]C[5,6]C[6a]H)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,6]C[3x5,6]C[6,6a]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,1|H<1>,1|O<2>,7|C<3>}	N[5](C[5,5]C[3x5,6]C[5]C)(C[5]C[5,6]C[6a]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	111.8280	0.000	1	111.8280	0.000	1	111.8280	0.000	1	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5,6]H)(H)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5,6]H)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6a]H)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	115.6190	0.000	1	115.6190	0.000	1	115.6190	0.000	1	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,2|O<2>,3|C<3>,5|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	113.7240	0.000	1	113.7240	0.000	1	113.0241	3.192	13	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>,2|O<2>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	111.0400	0.000	1	111.8030	0.441	3	113.0241	3.192	13	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,2|H<1>,2|O<2>,5|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	112.2520	0.000	1	111.8030	0.441	3	113.0241	3.192	13	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|S<1>,2|H<1>,2|O<2>,5|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	112.1170	0.000	1	111.8030	0.441	3	113.0241	3.192	13	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	109.5950	0.000	1	109.5950	0.000	1	113.0241	3.192	13	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.8470	0.000	1	113.9712	1.940	4	113.0241	3.192	13	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.3460	1.438	3	113.9712	1.940	4	113.0241	3.192	13	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<2>,4|H<1>,6|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,3|C<4>,3|H<1>}	116.2540	0.000	1	114.2510	8.024	2	113.0241	3.192	13	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<2>,5|C<3>,5|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|N<3>,3|C<4>,3|H<1>}	112.2480	0.000	1	114.2510	8.024	2	113.0241	3.192	13	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5]CH)(H)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<1>,1|O<2>,5|C<3>,6|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	113.0990	0.495	2	113.0990	0.245	2	113.0241	3.192	13	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[3x5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[3x5]H)(H)	N[5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[3x5]H)(H){2|C<4>,2|H<1>,6|C<3>}	N[5](C[3x5]C[5,5,6]C[5,5]C[5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.3510	0.438	2	113.3510	0.192	2	113.4086	0.200	5	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[3x5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[3x5]H)(H)	N[5](C[3x5]C[5,5,6]C[5,6a]C[5,5])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[3x5]H)(H){2|C<4>,2|H<1>,6|C<3>}	N[5](C[3x5]C[5,5,6]C[5,6a]C[5,5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.4470	0.547	3	113.4470	0.299	3	113.4086	0.200	5	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	111.0610	0.000	1	111.0610	0.000	1	112.8556	1.366	5	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[6a]C[5]H)(H){1|C<4>,1|S<2>,2|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|C<4>,5|H<1>}	114.1530	0.000	1	114.1530	0.000	1	112.8556	1.366	5	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.8940	0.000	1	112.7515	0.041	2	112.8556	1.366	5	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|C<4>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]C[5]H)(H){1|C<4>,1|H<1>,1|O<1>,7|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	112.6090	0.000	1	112.7515	0.041	2	112.8556	1.366	5	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){3|H<1>,7|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]H)(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	113.5610	0.000	1	113.5610	0.000	1	112.8556	1.366	5	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,6]H)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]C[6a]H)(C[6a]C[6a]2)(N[5]C[5,6]H)(H){4|H<1>,6|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(H){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,2|C<4>,4|H<1>}	114.7970	0.000	1	114.7970	0.000	1	114.7970	0.000	1	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[4,5]CH)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[4,5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[4,5]CH)(C[6a]C[6a]2)(N[5]C[5]H)(H){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[4,5]CH)(H){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,1|C<3>,2|C<4>,4|H<1>}	113.5345	2.156	2	113.5345	4.648	2	112.7336	3.228	10	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]H)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|Fe<10>,2|C<3>,3|H<1>,4|C<4>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]H)(H){1|Fe<10>,1|H<1>,2|C<3>,4|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<2>,1|N<3>,2|C<4>,4|H<1>}	110.4540	0.000	1	110.4540	0.000	1	112.7336	3.228	10	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|C<4>,4|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|C<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,2|C<3>,2|C<4>,3|H<1>}	113.0220	0.000	1	111.6030	1.715	3	112.7336	3.228	10	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H){4|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){2|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,3|C<3>,3|H<1>}	110.8935	0.640	2	111.6030	1.715	3	112.7336	3.228	10	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)2(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]H)(H){5|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)2(H){1|C<4>,2|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	113.0163	0.152	3	113.0163	0.023	3	112.7336	3.228	10	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(H){5|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(H){3|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<4>,2|C<3>,4|H<1>}	115.9550	0.000	1	115.9550	0.000	1	112.7336	3.228	10	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]S[5]H)(H)	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]S[5]H)(H){2|H<1>,2|O<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(S[5]O[5]OO)(H){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,1|S<4>,2|C<3>,4|H<1>}	113.9630	0.000	1	113.9630	0.000	1	113.9630	0.000	1	113.1766	2.307	56	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:2:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:S-4:O[5]-2:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]BrH)(C[6a]C[6a]2)(N[5]O[5]S)(H)	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5])	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5]BrH)(C[6a]C[6a]2)(N[5]O[5]S)(H){2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(SC[6a]OO)(O[5]C[5]){1|Br<1>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Br<1>,1|C<3>,1|C<4>,1|O<2>,1|S<4>,3|H<1>}	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[3,5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[3,5]C[6a]H)(C[5]N[3,5]C[6a]H)(C[6a]C[6a]2)	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[6a]C[5])(C[6a]C[6a]2)(H){5|H<1>,7|C<3>}	N[5](C[5]C[3,5]C[6a]H)(C[5]N[3,5]C[6a]H)(C[6a]C[6a]2){1|C<4>,1|H<1>,1|O<2>,7|C<3>}	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<4>,2|H<1>,3|C<3>}	113.8350	0.000	1	113.8350	0.000	1	113.8350	0.000	1	114.1533	0.831	15	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5,5]-4:N[5]-3:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,5]C[6a])(C[6a]C[6a]2)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,5]C[6a])(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,5]C[6a]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,4|H<1>,8|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	115.6595	0.064	2	115.6595	0.004	2	115.6595	0.004	2	114.1533	0.831	15	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]ClC)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5]ClC)(C[6a]C[6a]2)(N[5]C[5]C)(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|Cl<1>,1|C<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Cl<1>,1|C<2>,2|C<3>,2|C<4>,2|H<1>}	115.2500	0.000	1	115.2500	0.000	1	115.2500	0.000	1	114.1533	0.831	15	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]2)(H){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(C[5]O[5]O){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	114.7180	0.000	1	114.7180	0.000	1	114.7180	0.000	1	114.1533	0.831	15	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:N-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]N)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NCH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(N[5]C[5]N)(H){1|C<4>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NCH){1|C<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<2>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	113.6857	0.624	8	113.6857	0.389	8	113.6857	0.389	8	114.1533	0.831	15	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:Si[5]-4:C[6a]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(N[5]C[6a]Si[5])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(Si[5]O[5]CC)(C[6a]C[6a]2)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(N[5]C[6a]Si[5])(C[6a]C[6a]2)(H){2|C<4>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(Si[5]O[5]CC)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Si<4>,1|O<2>,3|C<3>,3|H<1>}	114.4800	0.000	1	114.4800	0.000	1	114.4800	0.000	1	114.1533	0.831	15	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C[6])(C[6a]C[6a]2)(H)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C[6])(C[6a]C[6a]2)(H){1|O<1>,2|C<4>,3|H<1>,4|C<3>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	113.2120	0.000	1	113.2120	0.000	1	113.2120	0.000	1	114.1533	0.831	15	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	3:3:4:	N[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C[5]-4:	C[5](N[5]C[5]MgH)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[5]N[5]2H)	C[5](N[5]C[5]MgH)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<3>,2|C<3>,5|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(CH3){1|Mg<6>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[5]N[5]2H){1|Mg<6>,1|C<3>,3|C<4>,3|H<1>}	115.7140	0.000	1	115.7140	0.000	1	115.7140	0.000	1	115.7140	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	3:4:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[4,5]-4:C[5]-4:S-4:	C[6a]-3:C[5]-4:C[6a]-3:	C[5](C[5]N[4,5]CH)(C[6a]C[6a]2)(N[5]C[4,5]S)(H)	N[5](C[4,5]N[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[6a]C[6a,6a]H)(C[5]C[5]N[5]H)(C[6a]C[6a]H)	C[5](C[5]N[4,5]CH)(C[6a]C[6a]2)(N[5]C[4,5]S)(H){1|C<4>,3|C<3>,3|H<1>}	N[5](C[4,5]N[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO){3|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[5]C[5]N[5]H)(C[6a]C[6a]H){1|C<4>,1|N<3>,1|S<4>,2|H<1>,3|C<3>}	112.6020	0.000	1	112.6020	0.000	1	112.6020	0.000	1	112.6020	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[3,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(SC[6a]OO)	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[3,5]C[3,5]C[3]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){2|C<3>,7|H<1>}	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[3,5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|H<1>,3|C<4>}	113.0160	0.000	1	113.0160	0.000	1	113.0160	0.000	1	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[3x5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[3x5,6]C[6a]H)(C[5]C[5,5,6]HH)(SC[6a]OO)	C[6a](C[5]C[3x5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,5|C<3>,5|H<1>}	N[5](C[5]C[3x5,6]C[6a]H)(C[5]C[5,5,6]HH)(SC[6a]OO){1|O<2>,5|C<3>}	C[6a](C[5]C[3x5,6]N[5]H)(C[6a]C[6a]H)2{1|O<2>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	112.7260	0.000	1	112.7260	0.000	1	112.7260	0.000	1	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[4,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[4,5]C[4]2S[5])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[4,5]C[6a]H)(C[5]C[6a]S[5]H)(CH3)	C[6a](C[5]C[4,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[4,5]C[4]2S[5])(C[6a]C[6a]2)(N[5]C[5]C)(H){3|C<3>,3|H<1>,5|C<4>}	N[5](C[5]C[4,5]C[6a]H)(C[5]C[6a]S[5]H)(CH3){2|C<4>,4|C<3>}	C[6a](C[5]C[4,5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<2>,2|H<1>,4|C<4>}	114.6380	0.000	1	114.6380	0.000	1	114.6380	0.000	1	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5,6,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5,6,6]C[6a]H)(C[5]C[5,5,6,6]HH)(CH3)	C[6a](C[5]C[5,5,6,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]P)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|P<4>,1|W<7>,3|H<1>,7|C<3>}	N[5](C[5]C[5,5,6,6]C[6a]H)(C[5]C[5,5,6,6]HH)(CH3){1|C<4>,5|C<3>}	C[6a](C[5]C[5,5,6,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]P){2|C<3>,2|H<1>,4|C<4>}	117.0090	0.000	1	116.6877	0.450	3	116.6877	0.450	3	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5,6,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5,6,6]C[6a]H)(C[5]C[5,5,6,6]HH)(CH3)	C[6a](C[5]C[5,5,6,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]P)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[6a]C[6a]2)(N[5]C[5]C)(H){1|Re<6>,1|C<4>,1|P<4>,3|H<1>,7|C<3>}	N[5](C[5]C[5,5,6,6]C[6a]H)(C[5]C[5,5,6,6]HH)(CH3){1|C<4>,5|C<3>}	C[6a](C[5]C[5,5,6,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]P){2|C<3>,2|H<1>,4|C<4>}	115.9170	0.000	1	116.6877	0.450	3	116.6877	0.450	3	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5,6,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5,6,6]C[6a]H)(C[5]C[5,5,6,6]HH)(CH3)	C[6a](C[5]C[5,5,6,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]P)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]C[5,6,6])(C[6a]C[6a]2)(N[5]C[5]C)(H){1|Re<7>,1|C<4>,1|P<4>,3|H<1>,7|C<3>}	N[5](C[5]C[5,5,6,6]C[6a]H)(C[5]C[5,5,6,6]HH)(CH3){1|C<4>,5|C<3>}	C[6a](C[5]C[5,5,6,6]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]P){2|C<3>,2|H<1>,4|C<4>}	117.1370	0.000	1	116.6877	0.450	3	116.6877	0.450	3	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[3x5,6]HH)(SC[6a]OO)	C[6a](C[5]C[5,5,6]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H)	C[5](C[5,5,6]C[3x5,6]C[5,6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|Br<1>,1|C<4>,1|O<2>,3|C<3>,5|H<1>}	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[3x5,6]HH)(SC[6a]OO){1|C<4>,1|O<2>,4|C<3>}	C[6a](C[5]C[5,5,6]N[5]H)(C[6a]C[6a]Br)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>,3|C<4>}	112.9210	0.000	1	112.9210	0.000	1	112.9210	0.000	1	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CC[5a]HH)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|H<1>,2|N<3>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CC[5a]HH){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,3|C<3>,3|C<4>,3|H<1>}	117.3570	0.000	1	117.3570	0.000	1	116.1250	1.222	3	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(CC[6a]HH)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){2|C<3>,3|C<4>,6|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(CC[6a]HH){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|H<1>,4|C<4>}	115.2190	0.000	1	115.2190	0.000	1	116.1250	1.222	3	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CCHH)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|N<3>,1|O<1>,5|C<3>,5|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CCHH){2|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{2|H<1>,3|C<3>,3|C<4>}	115.7990	0.000	1	115.7990	0.000	1	116.1250	1.222	3	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,2|O<2>,4|C<3>,4|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,2|O<2>,3|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|H<1>,3|C<4>}	114.3360	0.000	1	114.3360	0.000	1	113.5744	3.297	9	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<3>,1|O<1>,3|C<3>,5|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|H<1>,3|C<4>}	115.1960	0.000	1	113.7363	1.920	3	113.5744	3.297	9	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,5]C[5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|S<2>,3|C<3>,6|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<4>,2|H<1>,3|C<3>}	113.0065	0.803	2	113.7363	1.920	3	113.5744	3.297	9	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|H<1>,3|C<4>}	111.7870	0.000	1	111.5655	0.098	2	113.5744	3.297	9	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5,5]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<3>,3|H<1>,6|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|H<1>,3|C<4>}	111.3440	0.000	1	111.5655	0.098	2	113.5744	3.297	9	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<2>,5|C<3>,6|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,5|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<4>,2|H<1>,3|C<3>}	113.1895	0.937	2	113.1895	0.878	2	113.5744	3.297	9	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO)	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(N[5]C[5]S)(H){1|N<3>,1|O<1>,3|H<1>,6|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(SC[6a]OO){7|C<3>}	C[6a](C[5]C[5,5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|S<4>,2|H<1>,3|C<3>}	117.1150	0.000	1	117.1150	0.000	1	113.5744	3.297	9	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5,5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5,5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5,5]C[5]3)(CH3)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5]C[6]2)(C[6a]C[6a]2)(N[5]C[5,5]C)(H){2|N<3>,2|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5,5]C[5]3)(CH3){2|H<1>,2|O<1>,6|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{2|H<1>,3|C<3>,3|C<4>}	114.3160	0.000	1	114.3160	0.000	1	114.3160	0.000	1	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,3|C<3>,7|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|S<4>,2|H<1>,3|C<4>}	113.1640	0.000	1	112.9838	1.829	4	112.8586	1.450	5	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,3|C<3>,7|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<3>,2|H<1>,3|C<4>}	112.0185	0.726	2	112.9838	1.829	4	112.8586	1.450	5	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]S)(H){4|C<3>,6|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]HH)(SC[6a]OO){1|C<4>,4|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|S<4>,2|C<4>,2|H<1>,3|C<3>}	114.7340	0.000	1	112.9838	1.829	4	112.8586	1.450	5	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|O<2>,4|C<3>,5|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,3|C<4>,3|H<1>}	112.3580	0.000	1	112.3580	0.000	1	112.8586	1.450	5	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:P[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]P[5]C)(H)	N[5](C[5]C[5,6]C[6a]H)(P[5]C[5,6]C[6a]O)(CCHH)	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2	C[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]P[5]C)(H){1|O<1>,4|H<1>,5|C<3>}	N[5](C[5]C[5,6]C[6a]H)(P[5]C[5,6]C[6a]O)(CCHH){2|H<1>,6|C<3>}	C[6a](C[5]C[5,6]N[5]H)(C[6a]C[6a]H)2{1|P<4>,2|C<3>,2|C<4>,3|H<1>}	112.1310	0.000	1	112.1310	0.000	1	112.1310	0.000	1	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]C)(H)	N[5](C[5,5]C[5,5]O[5]H)(C[5]C[6a]C[5]H)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]C)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,5]O[5]H)(C[5]C[6a]C[5]H)(CC[6a]HH){2|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	112.5967	0.720	3	112.5967	0.518	3	113.0283	2.211	7	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]C)(H)	N[5](C[5,5]C[5,5]O[5]H)(C[5]C[6a]C[5]H)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]C)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5,5]C[5,5]O[5]H)(C[5]C[6a]C[5]H)(CH3){2|C<4>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	112.0310	0.206	2	112.0310	0.043	2	113.0283	2.211	7	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5,5]C)(H)	N[5](C[5,5]N[5]2O[5])(C[5]C[6a]C[5]H)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5,5]C)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5,5]N[5]2O[5])(C[5]C[6a]C[5]H)(CH3){1|H<1>,3|C<3>,4|C<4>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	114.6730	2.056	2	114.6730	4.228	2	113.0283	2.211	7	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]C)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(CCHH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]C)(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[6a]C[5]H)(CCHH){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,3|C<4>,4|H<1>}	111.2570	0.033	2	111.2570	0.001	2	111.8967	1.228	3	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]HO)(C[6a]C[6a]2)(N[5]C[5,6]C)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]HO)(C[6a]C[6a]2)(N[5]C[5,6]C)(H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(CC[6a]HH){1|O<1>,2|C<3>,2|O<2>,4|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|O<1>,3|C<4>,3|H<1>}	113.1760	0.000	1	113.1760	0.000	1	111.8967	1.228	3	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){2|C<3>,2|C<4>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	113.6220	0.000	1	113.6220	0.000	1	113.5320	0.016	2	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]N[5,6]CH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]N[5,6]CH)(C[6a]C[6a]2)(N[5]C[5,6]S)(H){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]C[5]H)(SC[6a]OO){1|C<4>,1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|S<4>,2|C<3>,3|H<1>}	113.4420	0.000	1	113.4420	0.000	1	113.5320	0.016	2	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]HH)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]HH)(CH3){2|C<2>,4|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,2|C<2>,2|H<1>,3|C<4>}	115.1185	0.931	4	115.1185	0.867	4	113.7255	2.425	11	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CH3){1|C<4>,1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	113.4865	0.317	2	113.4865	0.101	2	113.7255	2.425	11	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CC[6a]HH)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){2|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|C<4>,3|H<1>}	113.2240	1.020	4	113.2240	1.041	4	113.7255	2.425	11	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]HH)(CH3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(H){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]HH)(CH3){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	110.6370	0.000	1	110.6370	0.000	1	113.7255	2.425	11	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Br<1>,1|C<3>,1|S<4>,2|C<4>,3|H<1>}	113.5630	0.000	1	112.7508	0.686	4	112.6492	0.566	5	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	111.9380	0.000	1	112.7508	0.686	4	112.6492	0.566	5	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5]S)(H){1|O<2>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<3>,1|S<4>,2|C<4>,4|H<1>}	112.7510	0.858	2	112.7508	0.686	4	112.6492	0.566	5	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]BrH)(C[6a]C[6a]2)(N[5]C[5]S)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5]BrH)(C[6a]C[6a]2)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,2|C<3>,3|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|Br<1>,1|C<3>,1|S<4>,2|C<4>,3|H<1>}	112.2430	0.000	1	112.2430	0.000	1	112.6492	0.566	5	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:P[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]P[5]C)(H)	N[5](C[5]C[6a]C[5]H)(P[5]O[5]CO)(CC3)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]P[5]C)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(P[5]O[5]CO)(CC3){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,1|P<4>,2|C<3>,3|H<1>}	113.8880	0.000	1	113.8880	0.000	1	113.8880	0.000	1	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:H-1:	C[5]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]C[6])(C[6a]C[6a]2)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5,6]CH)(C[6]C[6]2H)	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]C[6])(C[6a]C[6a]2)(H){3|C<4>,4|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5,6]CH)(C[6]C[6]2H){3|C<4>,4|C<3>,5|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{2|C<3>,3|C<4>,3|H<1>}	113.7913	1.024	3	113.7913	1.048	3	113.7913	1.048	3	113.5877	2.659	58	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:2:	4:4:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:O[5]-2:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5])	N[5](C[5]C[6a]C[5]O[5])(C[5]C[5]HH)(CC[6a]HH)	C[6a](C[5]C[5]N[5]O[5])(C[6a]C[6a]H)2	C[5](C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(N[5]C[5]C)(O[5]C[5]){3|C<4>,4|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]O[5])(C[5]C[5]HH)(CC[6a]HH){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]O[5])(C[6a]C[6a]H)2{1|C<3>,1|N<2>,1|N<3>,1|O<2>,2|H<1>,3|C<4>}	114.2210	0.000	1	114.2210	0.000	1	114.2210	0.000	1	114.2210	0.000	1	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:3:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:B[5]-3:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(B[5]O[5]2)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5]C[5])(CH3)	C[6a](C[5]B[5]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(B[5]O[5]2){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5]C[5])(CH3){1|H<1>,2|C<4>,2|O<2>,4|C<3>}	C[6a](C[5]B[5]C[5]N[5])(C[6a]C[6a]H)2{2|H<1>,2|O<2>,3|C<3>,3|C<4>}	111.0030	0.000	1	111.0030	0.000	1	111.0030	0.000	1	111.5650	1.596	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:3:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[6a]HH)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|O<2>,2|C<4>,2|H<1>,3|C<3>}	110.6800	0.000	1	110.6800	0.000	1	111.8460	2.719	2	111.5650	1.596	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:3:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CHN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CH3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CHN){2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CH3){1|C<4>,1|H<1>,5|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{2|C<4>,2|H<1>,4|C<3>}	113.0120	0.000	1	113.0120	0.000	1	111.8460	2.719	2	111.5650	1.596	3	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:3:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:N[5]-3:	C[5]-4:P[5,5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6]N[5]H)(C[6a]C[6a]2)2(N[5]P[5,5]H)	N[5](C[5]C[6a]2C[5])(P[5,5]N[5]3)(H)	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2	C[5](C[5]C[6]N[5]H)(C[6a]C[6a]2)2(N[5]P[5,5]H){2|N<3>,3|C<4>,4|C<3>,5|H<1>}	N[5](C[5]C[6a]2C[5])(P[5,5]N[5]3)(H){2|H<1>,4|C<3>,5|C<4>}	C[6a](C[5]C[6a]C[5]N[5])(C[6a]C[6a]H)2{1|C<4>,1|N<3>,1|P<4>,3|C<3>,4|H<1>}	110.1522	0.789	4	110.1522	0.622	4	110.1522	0.622	4	109.8516	0.380	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:3:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5]C)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(COO){2|H<1>,2|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5]C)(H){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|F<1>,2|C<4>,4|H<1>}	109.4170	0.000	2	109.5510	0.024	4	109.5510	0.024	4	109.8516	0.380	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:3:	4:4:1:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5]C)(H)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]C[6a]N)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(COO){2|H<1>,2|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5]C)(H){2|H<1>,6|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,3|C<4>,4|H<1>}	109.6850	0.000	2	109.5510	0.024	4	109.5510	0.024	4	109.8516	0.380	8	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:4:	4:3:4:	4:3:3:	C[5,6]-4:C[6a]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[6,6a]C[6]N[5])(C[6a]C[6a]2)(N[5]C[5]C)(CH3)	N[5](C[5]C[5,6]C[6a]C)(C[5]N[5]O)(CH3)	C[6a](C[5]C[5,6]N[5]C)(C[6a]C[6a]H)2	C[5](C[5,6]C[6,6a]C[6]N[5])(C[6a]C[6a]2)(N[5]C[5]C)(CH3){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	N[5](C[5]C[5,6]C[6a]C)(C[5]N[5]O)(CH3){1|C<4>,4|C<3>}	C[6a](C[5]C[5,6]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	110.1340	0.000	1	110.1340	0.000	1	110.1340	0.000	1	110.7430	0.742	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	0:SP3_SP2_SP3	C[5]	N[5]	C[6a]	4:3:3:4:	4:3:4:	4:3:3:	C[5]-4:C[6a]-3:N[5]-3:C-4:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(CHHO)	N[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(CH3)	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2	C[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(N[5]C[5]C)(CHHO){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(CH3){1|H<1>,3|C<3>}	C[6a](C[5]C[5]N[5]C)(C[6a]C[6a]H)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	111.3520	0.000	1	111.3520	0.000	1	111.3520	0.000	1	110.7430	0.742	2	112.6794	3.719	677	112.5447	3.986	1024
474	542	643	6:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C[6,6a]	3:4:3:3:	4:4:2:	4:3:3:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:C[5]-3:	C[5,5,6]-4:C[6]-4:N[5]-2:	C[5,5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5]N[5]H)(N[5,6]C[6]N[5])(C[5]C[5]O)	N[5,6](C[5,5,6]C[6,6a]C[5,5]C[5])(C[6]C[6]HH)(N[5]N[5])	C[6,6a](C[5,5,6]C[5,5]N[5,6]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H)	C[5,5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5]N[5]H)(N[5,6]C[6]N[5])(C[5]C[5]O){1|C<4>,2|C<3>,7|H<1>}	N[5,6](C[5,5,6]C[6,6a]C[5,5]C[5])(C[6]C[6]HH)(N[5]N[5]){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[6,6a](C[5,5,6]C[5,5]N[5,6]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|C<3>,1|O<1>,1|O<2>,2|N<2>,3|C<4>,4|H<1>}	113.0140	0.000	1	113.0140	0.000	1	113.0140	0.000	1	113.0140	0.000	1	113.0140	0.000	1	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	C[6,6a]	3:4:3:3:	4:4:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6,6]-3:C[5]-3:	C[5,6,6]-4:C[5,6]-4:C[5,6]-3:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6,6]C[5,6]2)(C[5]C[5]H)	N[5,6,6](C[5,6,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5])	C[6,6a](C[5,6,6]N[5,6,6]C[5,6]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6,6]C[5,6]2)(C[5]C[5]H){1|O<2>,2|C<3>,3|C<4>,7|H<1>}	N[5,6,6](C[5,6,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]){2|C<4>,3|C<3>,8|H<1>}	C[6,6a](C[5,6,6]N[5,6,6]C[5,6]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|C<4>,5|H<1>}	107.1900	0.000	1	107.1900	0.000	1	107.1900	0.000	1	107.1900	0.000	1	107.1900	0.000	1	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6,6a]	4:3:3:4:	4:4:3:	4:3:3:	C[5,6]-4:C[6,6,6a]-3:N[5,6]-3:C-4:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6,6a]-3:C[6,6a]-3:	C[5,6,6](C[5,6]C[6,6a]O[5]H)(C[6,6,6a]C[6,6a]2)(N[5,6]C[5]C[6])(CH3)	N[5,6](C[5,6,6]C[6,6,6a]C[5,6]C)(C[6]C[6]HH)(C[5]O[5]O)	C[6,6,6a](C[5,6,6]C[5,6]N[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6a]C[6])	C[5,6,6](C[5,6]C[6,6a]O[5]H)(C[6,6,6a]C[6,6a]2)(N[5,6]C[5]C[6])(CH3){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5,6](C[5,6,6]C[6,6,6a]C[5,6]C)(C[6]C[6]HH)(C[5]O[5]O){3|C<3>,3|H<1>}	C[6,6,6a](C[5,6,6]C[5,6]N[5,6]C)(C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6a]C[6]){1|C<4>,2|O<2>,4|C<3>,4|H<1>}	113.8020	0.000	1	113.8020	0.000	1	113.8020	0.000	1	113.8020	0.000	1	113.8020	0.000	1	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6a]	3:4:3:4:	4:4:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:C[6]-4:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(C[6]C[6]HH){1|C<4>,1|O<1>,4|C<3>,7|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,4|C<3>,6|H<1>}	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|C<4>,6|H<1>}	108.9380	0.000	1	108.1228	0.503	5	108.1228	0.503	5	108.1228	0.503	5	108.1228	0.503	5	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6a]	3:4:3:4:	4:4:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:C[6]-4:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(C[6]C[6]HH){1|O<1>,1|O<2>,2|C<4>,3|C<3>,7|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,4|C<4>,6|H<1>}	107.1510	0.000	1	108.1228	0.503	5	108.1228	0.503	5	108.1228	0.503	5	108.1228	0.503	5	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6a]	3:4:3:4:	4:4:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:C[6]-4:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(C[6]C[6]HH){1|Si<4>,1|O<1>,2|C<3>,2|C<4>,8|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,2|C<4>,7|H<1>}	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,4|C<4>,6|H<1>}	107.9290	0.177	2	108.1228	0.503	5	108.1228	0.503	5	108.1228	0.503	5	108.1228	0.503	5	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6,6]	N[5,6]	C[6,6a]	3:4:3:4:	4:4:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:C[6]-4:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(C[6]C[6]HH){2|C<3>,2|C<4>,2|O<1>,7|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,3|C<3>,7|H<1>}	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|C<4>,6|H<1>}	108.6670	0.000	1	108.1228	0.503	5	108.1228	0.503	5	108.1228	0.503	5	108.1228	0.503	5	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6,6]	C[6,6a]	3:3:3:1:	4:4:3:	4:3:3:	N[5,6,6]-3:C[6,6a]-3:C[5]-3:H-1:	C[5,6]-4:C[5,6]-4:C[6,6,6a]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](N[5,6,6]C[6,6,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(H)	N[5,6,6](C[5,6]C[6,6a]C[5]H)2(C[6,6,6a]C[6,6a]2)	C[6,6a](C[5,6]N[5,6,6]C[5]H)(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)	C[5,6](N[5,6,6]C[6,6,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]C)(H){2|H<1>,6|C<3>}	N[5,6,6](C[5,6]C[6,6a]C[5]H)2(C[6,6,6a]C[6,6a]2){8|C<3>}	C[6,6a](C[5,6]N[5,6,6]C[5]H)(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	112.8475	0.409	2	112.8475	0.168	2	112.8475	0.168	2	112.8475	0.168	2	112.8475	0.168	2	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:2:3:	4:3:2:	4:3:3:	C[6,6a]-3:N[5,6]-3:S[5]-2:C-3:	C[5,6]-4:C[6]-3:N[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(S[5]C[5])(COO)	N[5,6](C[5,6]C[6,6a]S[5]C)(C[6]N[6]C)(N[5]C[5])	C[6,6a](C[5,6]N[5,6]S[5]C)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(S[5]C[5])(COO){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5,6](C[5,6]C[6,6a]S[5]C)(C[6]N[6]C)(N[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	C[6,6a](C[5,6]N[5,6]S[5]C)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>}	110.2120	0.000	1	110.2120	0.000	1	110.2120	0.000	1	110.2120	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:N[5]-3:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(N[5]N[5]C)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(N[5]C[6a]N[5])(C[6]C[6]H)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(N[5]N[5]C)(H){2|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]N[5]H)(N[5]C[6a]N[5])(C[6]C[6]H){1|H<1>,6|C<3>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|N<3>,3|C<3>,3|H<1>}	113.6560	0.000	1	113.6560	0.000	1	113.6560	0.000	1	113.6560	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:H-1:	C[5,6]-4:S[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]S[5])(H)	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]N[6]O)	C[6,6a](C[5,6]C[5,6a]N[5,6]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]S[5])(H){1|N<3>,2|H<1>,3|O<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]N[6]O){1|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6a]N[5,6]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|S<4>,3|H<1>,4|C<3>}	107.9580	0.000	1	107.9580	0.000	1	107.9580	0.000	1	111.7687	10.891	3	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:S[5]-3:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(S[5]C[5]O)(H)	N[5,6](C[5,6]C[6,6a]S[5]H)(C[6]C[6]HH)(C[5]C[5]O)	C[6,6a](C[5,6]N[5,6]S[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(S[5]C[5]O)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]S[5]H)(C[6]C[6]HH)(C[5]C[5]O){1|O<1>,2|C<3>,4|H<1>}	C[6,6a](C[5,6]N[5,6]S[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	113.6740	0.000	2	113.6740	0.000	2	113.6740	0.000	2	111.7687	10.891	3	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6a]N[5,6]O)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6a]N[5,6]O)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	109.0775	0.979	2	109.1718	1.319	5	108.8058	1.063	8	108.8058	1.063	8	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6a]N[5,6]O)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6a]N[5,6]O)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,4|C<3>,4|H<1>}	109.2347	1.464	3	109.1718	1.319	5	108.8058	1.063	8	108.8058	1.063	8	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6a]N[5,6]O)(C[6,6a]C[6a]C[6])(C[6a]C[6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6a]N[5,6]O)(C[6,6a]C[6a]C[6])(C[6a]C[6a]O){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	108.2905	0.569	2	108.1957	0.189	3	108.8058	1.063	8	108.8058	1.063	8	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6a]N[5,6]O)(C[6,6a]C[6a]C[6])(C[6a]C[6a]O)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6a]N[5,6]O)(C[6,6a]C[6a]C[6])(C[6a]C[6a]O){1|C<4>,4|C<3>,4|H<1>}	108.0060	0.000	1	108.1957	0.189	3	108.8058	1.063	8	108.8058	1.063	8	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:2:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[6a]-3:O[5]-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[5]C[5])	N[5,6](C[5,6]C[6,6a]C[6a]O[5])(C[5]C[5]CC)(C[6]C[6]C)	C[6,6a](C[5,6]N[5,6]C[6a]O[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[5]C[5]){3|C<4>,5|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[6a]O[5])(C[5]C[5]CC)(C[6]C[6]C){3|H<1>,4|C<3>}	C[6,6a](C[5,6]N[5,6]C[6a]O[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	112.1320	0.000	1	112.1320	0.000	1	112.1320	0.000	1	112.1320	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:3:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]N[6]C)	C[6,6a](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|N<2>,3|H<1>,7|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]N[6]C){1|H<1>,1|O<1>,6|C<3>}	C[6,6a](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<1>,6|C<3>}	107.2450	0.000	1	107.2450	0.000	1	107.2450	0.000	1	107.2450	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:3:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:C[5a]-3:N[5,6]-3:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5,6]C[5]C[6])	N[5,6](C[5,6]C[5,6a]C[6,6a]C[5a])(C[5]C[5,6a]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6a]N[5,6]C[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5,6]C[5]C[6]){1|C<4>,1|N<3>,1|O<1>,5|H<1>,6|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]C[5a])(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,6a]N[5,6]C[5a])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|H<1>,6|C<3>}	108.8440	0.000	1	108.8440	0.000	1	108.8440	0.000	1	109.8195	1.903	2	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:3:	4:3:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:C[6a]-3:	C[5,6]-4:C[5,6a]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CC)	C[6,6a](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2){3|C<4>,3|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CC){1|O<1>,3|H<1>,6|C<3>}	C[6,6a](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<1>,2|C<4>,3|H<1>,5|C<3>}	110.7950	0.000	1	110.7950	0.000	1	110.7950	0.000	1	109.8195	1.903	2	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:4:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:C-4:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(CH3)	N[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6a]N[5,6]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(CH3){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6a]N[5,6]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	109.0970	0.000	1	109.0970	0.000	1	109.0970	0.000	1	109.0970	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:4:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:C-4:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CF3)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]N[6]O)	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CF3){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]HH)(C[6]N[6]O){1|C<4>,1|H<1>,3|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,2|C<4>,4|C<3>}	109.7750	0.000	2	109.7750	0.000	2	109.7750	0.000	2	110.6740	2.425	3	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:3:4:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:S[5]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(S[5]C[5]O)(CH3)	N[5,6](C[5,6]C[6,6a]S[5]C)(C[6]C[6]HH)(C[5]C[5]O)	C[6,6a](C[5,6]N[5,6]S[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(S[5]C[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]S[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|O<1>,2|C<3>,4|H<1>}	C[6,6a](C[5,6]N[5,6]S[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	112.4720	0.000	1	112.4720	0.000	1	112.4720	0.000	1	110.6740	2.425	3	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	3:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(H)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]H)(C[6]C[6]CH)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(H){2|C<4>,2|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]H)(C[6]C[6]CH){3|H<1>,6|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,4|H<1>,5|C<3>}	110.8590	0.000	1	110.8590	0.000	1	110.8590	0.000	1	110.8590	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:3:2:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:N[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]O[6]O)(N[5]C[5])	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]HH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]O[6]O)(N[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>}	107.7160	0.000	1	107.7160	0.000	1	107.7160	0.000	1	107.7160	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]C)(C[6]C[6]H)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H){2|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]C)(C[6]C[6]H){2|H<1>,4|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){4|H<1>,5|C<3>}	110.2940	0.000	1	110.2940	0.000	1	110.2940	0.000	1	111.5215	3.014	2	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CN)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]N[6]N)(N[5]C[5]S)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CN)(H){1|N<2>,1|N<3>,1|S<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]N[6]N)(N[5]C[5]S){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	112.7490	0.000	1	112.7490	0.000	1	112.7490	0.000	1	111.5215	3.014	2	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:2:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:N[6]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]N[6])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(N[6]C[6])	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]N[6])(C[5]C[5]HH)(H){1|H<1>,2|C<2>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(N[6]C[6]){3|C<3>,3|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,5|H<1>}	106.8590	0.410	2	106.8590	0.168	2	106.8590	0.168	2	110.0896	8.970	5	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:2:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:N[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6a]N[6]H)(N[5]C[5])	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]HH)(H){1|N<3>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6a]N[6]H)(N[5]C[5]){3|H<1>,5|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,5|H<1>}	112.6345	0.067	2	112.6345	0.005	2	112.2433	0.461	3	110.0896	8.970	5	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:2:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:N[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6a]O[6]H)(N[5]C[5])	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]HH)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6a]O[6]H)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	111.4610	0.000	1	111.4610	0.000	1	112.2433	0.461	3	110.0896	8.970	5	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	3:4:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[6,6a,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6,6a]C[6a]H)(C[5]C[5]O)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5,6]N[5,6]C[5]H)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(H){1|O<1>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6,6a]C[6a]H)(C[5]C[5]O){4|H<1>,5|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[5,6]N[5,6]C[5]H)(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	111.3070	0.000	1	111.3070	0.000	1	111.3070	0.000	1	111.3070	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]N[6]O)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H){1|N<3>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]N[6]O){1|C<4>,2|C<3>,4|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){3|C<3>,3|C<4>,3|H<1>}	113.1610	0.000	1	113.1610	0.000	1	111.8755	3.305	2	111.5612	1.220	5	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]O[5]CC)(C[6]C[6]O)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]O[5]HH)(H){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]O[5]CC)(C[6]C[6]O){1|S<4>,2|C<3>,3|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,1|S<4>,2|C<3>,5|H<1>}	110.5900	0.000	1	110.5900	0.000	1	111.8755	3.305	2	111.5612	1.220	5	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(C[5]C[5]O){3|C<3>,5|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|Br<1>,2|C<4>,3|C<3>,4|H<1>}	111.1600	0.000	1	111.1600	0.000	1	110.9180	0.117	2	111.5612	1.220	5	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]CH)(C[5]C[5]O)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]CH)(C[5]C[5]O){2|C<3>,6|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	110.6760	0.000	1	110.6760	0.000	1	110.9180	0.117	2	111.5612	1.220	5	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:S[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]N[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(S[6]O[6]OO)(C[5]N[5]H)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]N[5]CH)(H){1|O<2>,2|C<3>,2|H<1>,2|O<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(S[6]O[6]OO)(C[5]N[5]H){1|H<1>,3|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|N<2>,1|S<4>,3|C<3>,3|H<1>}	112.2190	0.000	1	112.2190	0.000	1	112.2190	0.000	1	111.5612	1.220	5	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5,5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5,5]C[5]3)(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5,5]C[5]3)(H){1|C<2>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH){1|N<2>,2|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H){3|C<4>,3|H<1>,4|C<3>}	108.2510	0.000	1	108.2510	0.000	1	108.2510	0.000	1	108.2510	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:4:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CH3)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]CH)(C[5]C[5]O)	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]CH)(C[5]C[5]O){2|C<3>,6|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	110.6240	0.205	2	110.4770	0.086	3	110.4770	0.086	3	110.4770	0.086	3	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:3:4:4:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CH3)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]CH)(C[5]C[5]O)	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]CH)(C[5]C[5]O){2|C<3>,6|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,6|H<1>}	110.1830	0.000	1	110.4770	0.086	3	110.4770	0.086	3	110.4770	0.086	3	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:3:2:	4:3:3:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:H-1:	C[5,6]-4:C[6]-3:N[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[6]N[5])(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]C[6])(N[5]C[5])	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[6]N[5])(H){1|H<1>,1|N<3>,1|O<1>,7|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]C[6])(N[5]C[5]){1|H<1>,7|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|F<1>,1|N<2>,2|H<1>,5|C<3>}	111.4840	0.000	1	111.4840	0.000	1	111.4840	0.000	1	111.4840	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:3:3:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:H-1:	C[5,6]-4:N[5]-3:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]C)(N[5,6]C[6]N[5])(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5,6]S)(C[6]N[6]H)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]C)(N[5,6]C[6]N[5])(H){1|C<4>,1|N<2>,1|S<4>,2|C<3>,2|O<2>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5,6]S)(C[6]N[6]H){1|H<1>,2|C<4>,3|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	109.7300	0.000	1	109.7300	0.000	1	109.7300	0.000	1	109.7300	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:H-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(H){1|O<1>,1|S<2>,2|C<3>,3|C<4>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH){1|S<2>,2|C<4>,2|H<1>,3|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|C<4>,3|H<1>}	110.9980	0.657	3	110.5810	0.984	4	110.4709	0.915	7	110.4709	0.915	7	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:H-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(H){1|O<1>,2|C<4>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	109.3300	0.000	1	110.5810	0.984	4	110.4709	0.915	7	110.4709	0.915	7	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:H-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]S)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(H){1|S<1>,2|C<4>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]S)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	111.5960	0.000	1	111.5960	0.000	1	110.4709	0.915	7	110.4709	0.915	7	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:H-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]H)(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]H)(N[5,6]C[5]C[6])(H){1|O<1>,2|C<3>,3|C<4>,6|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH){2|C<3>,2|C<4>,4|H<1>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	109.6880	0.013	2	109.6880	0.000	2	110.4709	0.915	7	110.4709	0.915	7	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6]HH)(C[5]C[5]H)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5]C[6])(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6]HH)(C[5]C[5]H){2|H<1>,5|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	110.9805	0.610	2	110.9805	0.372	2	110.9805	0.372	2	110.9805	0.372	2	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:2:	4:3:3:	4:3:3:	C[6,6a]-3:C[5]-4:N[5,6]-3:C-2:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])(CN)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]O)(C[6]C[6]H)	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])(CN){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]O)(C[6]C[6]H){1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,4|C<3>,4|H<1>}	109.8460	0.000	1	109.8460	0.000	1	109.8460	0.000	1	109.8460	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:3:	4:4:3:	4:3:3:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]2C[5])(N[5,6]C[5]C[6])(CCH)	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[6]C[6]HH)(C[5]C[5]C)	C[6,6a](C[5,6]C[5,5]N[5,6]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]2C[5])(N[5,6]C[5]C[6])(CCH){1|C<4>,3|H<1>,8|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[6]C[6]HH)(C[5]C[5]C){2|H<1>,5|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	109.9320	0.000	1	109.9320	0.000	1	109.9320	0.000	1	109.9320	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:4:	4:3:3:	4:3:3:	C[6,6a]-3:C[5]-4:N[5,6]-3:C-4:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(N[5,6]C[5]C[6])(CF3)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]N[5]H)(C[6]N[6]O)	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(N[5,6]C[5]C[6])(CF3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]N[5]H)(C[6]N[6]O){1|C<4>,4|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,5|C<3>}	110.4830	0.000	1	110.4830	0.000	1	110.4830	0.000	1	110.4830	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:4:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:C-4:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,5]O[5]H)(N[5,6]C[5]C[6])(CF3)	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[5]C[5,5]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,5]N[5,6]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,5]O[5]H)(N[5,6]C[5]C[6])(CF3){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[5]C[5,5]O)(C[6]C[6]HH){2|C<3>,2|O<2>,4|H<1>}	C[6,6a](C[5,6]C[5,5]N[5,6]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	111.7100	0.000	1	112.0230	0.232	3	112.0230	0.232	3	112.0230	0.232	3	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:4:	4:3:4:	4:3:3:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:C-4:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,5]O[5]H)(N[5,6]C[5]C[6])(CF3)	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[5]C[5,5]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,5]N[5,6]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,5]O[5]H)(N[5,6]C[5]C[6])(CF3){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[5]C[5,5]O)(C[6]C[6]HH){2|C<3>,2|O<2>,4|H<1>}	C[6,6a](C[5,6]C[5,5]N[5,6]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|Cl<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	112.1795	0.564	2	112.0230	0.232	3	112.0230	0.232	3	112.0230	0.232	3	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	3:4:3:4:	4:4:3:	4:3:3:	C[6,6a]-3:C[5]-4:N[5,6]-3:C-4:	C[5,6]-4:S[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]S[6])(CF3)	N[5,6](C[5,6]C[6,6a]C[5]C)(S[6]O[6]OO)(C[5]C[5]O)	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]S[6])(CF3){1|O<2>,3|H<1>,3|O<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]C)(S[6]O[6]OO)(C[5]C[5]O){3|C<3>,3|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	111.8670	0.000	1	111.8670	0.000	1	111.8670	0.000	1	111.8670	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,6]-4:C[6,6a]-3:N[5,6]-3:H-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5,6]H)(C[6]C[6]CC)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(H){2|H<1>,4|C<3>,4|C<4>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5,6]H)(C[6]C[6]CC){1|C<4>,3|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	110.3165	1.573	2	110.3165	2.475	2	110.4482	0.948	6	110.4482	0.948	6	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,6]-4:C[6,6a]-3:N[5,6]-3:H-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5,6]H)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(H){2|C<4>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5,6]H)(C[6]C[6]HH){1|C<4>,3|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	110.4335	0.023	2	110.4335	0.001	2	110.4482	0.948	6	110.4482	0.948	6	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,6]-4:C[6,6a]-3:N[5,6]-3:H-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5,6]Ir)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,6]C[6,6a]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(H){1|Ir<6>,2|C<4>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5,6]Ir)(C[6]C[6]HH){1|C<4>,3|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	110.5945	1.479	2	110.5945	2.186	2	110.4482	0.948	6	110.4482	0.948	6	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP2	C[5,6]	N[5,6]	C[6,6a]	4:3:3:1:	4:4:3:	4:3:3:	C[5,5]-4:C[6,6a]-3:N[5,6]-3:H-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,5]C[5,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6]HH)(C[5]C[5]O)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,5]C[5,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(H){1|O<1>,2|C<4>,5|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6]HH)(C[5]C[5]O){1|N<3>,3|C<3>,4|H<1>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<4>,3|C<3>,3|H<1>}	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	111.5300	0.000	1	110.4539	2.809	65	110.3976	3.361	75
474	542	643	6:SP3_SP2_SP3	C[5,3x6]	N[5,6,6]	C[6,6,6a]	3:3:3:4:	4:2:3:	4:3:3:	C[6,6,6a]-3:C[6,6,6a]-3:N[5,6,6]-3:C[5]-4:	C[5,3x6]-4:O[6,6]-2:C[5]-3:	C[5,3x6]-4:C[6,6,6a]-3:C[6a]-3:	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(N[5,6,6]O[6,6]C[5])(C[5]C[5]HH)	N[5,6,6](C[5,3x6]C[6,6,6a]2C[5])(O[6,6]C[3x6])(C[5]C[5]O)	C[6,6,6a](C[5,3x6]C[6,6,6a]N[5,6,6]C[5])(C[6,6,6a]C[3x6]C[6a])(C[6a]C[6a]H)	C[5,3x6](C[6,6,6a]C[6,6,6a]C[6a])2(N[5,6,6]O[6,6]C[5])(C[5]C[5]HH){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5,6,6](C[5,3x6]C[6,6,6a]2C[5])(O[6,6]C[3x6])(C[5]C[5]O){1|C<4>,4|C<3>,4|H<1>}	C[6,6,6a](C[5,3x6]C[6,6,6a]N[5,6,6]C[5])(C[6,6,6a]C[3x6]C[6a])(C[6a]C[6a]H){1|O<2>,2|C<4>,4|C<3>,4|H<1>}	104.2595	1.184	2	104.2595	1.403	2	104.2595	1.403	2	104.2595	1.403	2	104.2595	1.403	2	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6,6a]	3:3:3:3:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-3:N[5,6]-3:C[6]-3:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[6]C[6]H)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH)	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[6]C[6]H){1|C<4>,3|C<3>,9|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH){4|C<3>,5|H<1>}	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){3|C<3>,3|C<4>,5|H<1>}	112.7860	0.000	1	112.7860	0.000	1	112.7860	0.000	1	112.7860	0.000	1	111.9880	0.288	4	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6,6]	N[5,6]	C[6,6a]	3:3:3:4:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-3:N[5,6]-3:C[6]-4:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[6]C[6]HH)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH)	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(N[5,6]C[5]C[6])(C[6]C[6]HH){1|C<4>,1|O<2>,3|C<3>,8|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,3|C<3>,5|H<1>}	C[6,6a](C[5,6,6]C[5,6]N[5,6]C[6])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|C<4>,5|H<1>}	111.7220	0.083	3	111.7220	0.007	3	111.7220	0.007	3	111.7220	0.007	3	111.9880	0.288	4	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	N[5,5,6]-3:C[6,6a]-3:N[5]-3:H-1:	C[5,6]-4:C[5,6]-4:C[5,5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](N[5,5,6]C[5,5]C[5,6])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)(H)	N[5,5,6](C[5,6]C[6,6a]N[5]H)(C[5,6]C[5,5]C[6]H)(C[5,5]C[5]2H)	C[6,6a](C[5,6]N[5,5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](N[5,5,6]C[5,5]C[5,6])(C[6,6a]C[6,6a]C[6a])(N[5]C[5]H)(H){3|C<3>,3|C<4>,3|H<1>}	N[5,5,6](C[5,6]C[6,6a]N[5]H)(C[5,6]C[5,5]C[6]H)(C[5,5]C[5]2H){4|H<1>,6|C<3>}	C[6,6a](C[5,6]N[5,5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,5|H<1>}	114.3290	0.000	1	114.3290	0.000	1	114.3290	0.000	1	114.3290	0.000	1	114.3290	0.000	1	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	N[5,6,6]-3:C[6,6a]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6,6,6a]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](N[5,6,6]C[6,6,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(H)	N[5,6,6](C[5,6]C[6,6a]C[5]H)2(C[6,6,6a]C[6,6a]2)	C[6,6a](C[5,6]N[5,6,6]C[5]H)(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)	C[5,6](N[5,6,6]C[6,6,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(H){3|H<1>,8|C<3>}	N[5,6,6](C[5,6]C[6,6a]C[5]H)2(C[6,6,6a]C[6,6a]2){2|H<1>,8|C<3>}	C[6,6a](C[5,6]N[5,6,6]C[5]H)(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	112.4730	0.093	2	112.4730	0.009	2	112.4730	0.009	2	112.4730	0.009	2	112.4730	0.009	2	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:O[5]-2:H-1:	C[5,6]-4:C[5,6]-4:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]S)(O[5]C[5])(H)	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO)	C[6,6a](C[5,6]N[5,6]O[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]S)(O[5]C[5])(H){1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5,6]C[5]O[6]H)(SC[6a]OO){3|C<3>}	C[6,6a](C[5,6]N[5,6]O[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	105.8450	0.000	1	105.8450	0.000	1	105.8450	0.000	1	112.7246	18.137	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:O[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(O[5]C[5])(H)	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]O[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(O[5]C[5])(H){1|C<4>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6,6a](C[5,6]N[5,6]O[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,3|C<4>,4|H<1>}	115.9600	0.000	1	115.4840	0.209	3	115.4840	0.209	3	112.7246	18.137	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:O[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(O[5]C[5])(H)	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]O[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(O[5]C[5])(H){2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH){2|C<3>,4|H<1>}	C[6,6a](C[5,6]N[5,6]O[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,3|C<4>,4|H<1>}	115.2460	0.280	2	115.4840	0.209	3	115.4840	0.209	3	112.7246	18.137	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:2:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:O[5]-2:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(O[5]C[5])(H)	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	C[6,6a](C[5,6]N[5,6]O[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(O[5]C[5])(H){1|O<2>,2|O<1>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(S[6]O[6]OO){2|C<3>,2|H<1>}	C[6,6a](C[5,6]N[5,6]O[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,1|H<1>,1|S<4>,3|C<4>}	111.3260	0.000	1	111.3260	0.000	1	111.3260	0.000	1	112.7246	18.137	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:2:3:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:O[5]-2:C-3:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(O[5]C[5])(CCH)	N[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[6a]C[5]C)(S[6]O[6]OO)	C[6,6a](C[5,6]N[5,6]O[5]C)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(O[5]C[5])(CCH){1|C<4>,1|O<2>,2|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[6a]C[5]C)(S[6]O[6]OO){2|H<1>,4|C<3>}	C[6,6a](C[5,6]N[5,6]O[5]C)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,1|S<4>,2|C<4>,2|H<1>}	110.9520	0.000	1	110.9520	0.000	1	110.9520	0.000	1	110.9520	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:2:4:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:O[5]-2:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(O[5]C[5])(CClHH)	N[5,6](C[5,6]C[6,6a]O[5]C)(C[6]C[6]HH)(C[5]C[5]C)	C[6,6a](C[5,6]N[5,6]O[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(O[5]C[5])(CClHH){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]O[5]C)(C[6]C[6]HH)(C[5]C[5]C){1|O<1>,2|C<3>,2|H<1>}	C[6,6a](C[5,6]N[5,6]O[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,3|C<3>,4|H<1>}	114.6440	0.000	1	114.6440	0.000	1	114.6440	0.000	1	114.6440	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:3:	4:3:3:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:H-1:	C[5,6]-4:S[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]S[5])(H)	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]C[6a]N[6])	C[6,6a](C[5,6]C[5,6a]N[5,6]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]S[5])(H){1|N<2>,2|H<1>,2|O<1>,5|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(S[5]C[5,6a]OO)(C[6]C[6a]N[6]){6|C<3>}	C[6,6a](C[5,6]C[5,6a]N[5,6]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|S<4>,2|H<1>,4|C<3>}	109.8890	0.116	2	109.8890	0.013	2	109.8890	0.013	2	110.7600	2.283	3	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:H-1:	C[5,6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]C)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]C)(H){1|C<4>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C){2|H<1>,4|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	112.5020	0.000	1	112.5020	0.000	1	112.5020	0.000	1	110.7600	2.283	3	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(H)	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5,6a]CH)(S[6]O[6]OO)	C[6,6a](C[5,6]C[5,6a]N[5,6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(H){1|C<4>,1|O<2>,2|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]H)(C[5]C[5,6a]CH)(S[6]O[6]OO){4|C<3>}	C[6,6a](C[5,6]C[5,6a]N[5,6]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	113.0295	0.708	4	113.0295	0.501	4	113.0295	0.501	4	113.7398	1.390	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]H)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]H)(H){2|C<4>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,5|H<1>}	115.0450	0.000	1	115.0450	0.000	1	115.0450	0.000	1	113.7398	1.390	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-3:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]C[5]C)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(S[6]O[6]OO)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]C[5]C)(H){1|O<2>,2|C<3>,2|O<1>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(S[6]O[6]OO){1|H<1>,3|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|H<1>,1|S<4>,2|C<4>,3|C<3>}	112.6870	0.205	2	112.6870	0.042	2	112.6870	0.042	2	113.7398	1.390	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<4>,4|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH){1|S<4>,3|C<3>,3|H<1>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,1|S<4>,3|C<4>,4|H<1>}	114.5800	0.000	1	114.5800	0.000	1	114.9343	0.473	3	113.7398	1.390	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[5]S)(H){1|C<4>,3|C<3>,6|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|S<4>,4|C<3>,4|H<1>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,1|S<4>,3|C<4>,4|H<1>}	114.4960	0.000	1	114.4960	0.000	1	114.9343	0.473	3	113.7398	1.390	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(H){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|O<1>,2|H<1>,5|C<3>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,3|C<3>,4|H<1>}	115.7270	0.000	1	115.7270	0.000	1	114.9343	0.473	3	113.7398	1.390	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>,3|O<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO){1|O<1>,1|O<2>,2|C<3>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>,1|S<4>,2|C<3>}	115.1610	0.000	1	115.1610	0.000	1	113.7593	1.983	3	113.7398	1.390	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(S[6]O[6]OO)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]O)(H){1|O<2>,2|C<3>,3|H<1>,3|O<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]HH)(S[6]O[6]OO){1|O<1>,1|O<2>,2|C<3>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>,1|S<4>,2|C<3>}	113.7720	0.000	1	113.7720	0.000	1	113.7593	1.983	3	113.7398	1.390	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]S)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(N[5]C[5]S)(H){1|C<4>,1|O<2>,2|C<3>,2|O<1>,4|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(S[6]O[6]OO){1|S<4>,2|C<3>,2|H<1>}	C[6,6a](C[5,6]N[5,6]N[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|S<4>}	112.3450	0.000	1	112.3450	0.000	1	113.7593	1.983	3	113.7398	1.390	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:2:	4:3:4:	4:3:3:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6a]N[5,6]O)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6a]N[5,6]O)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	108.6930	0.000	1	108.6930	0.000	1	108.6930	0.000	1	108.6930	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:2:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[6a]-3:O[5]-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[5]C[5])	N[5,6](C[5,6]C[6,6a]C[6a]O[5])(C[5]C[5]CC)(C[6]C[6]C)	C[6,6a](C[5,6]N[5,6]C[6a]O[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(O[5]C[5]){3|C<4>,5|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[6a]O[5])(C[5]C[5]CC)(C[6]C[6]C){3|H<1>,4|C<3>}	C[6,6a](C[5,6]N[5,6]C[6a]O[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	112.9830	0.000	1	112.9830	0.000	1	112.9830	0.000	1	112.9830	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:3:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[6a]-3:C[5]-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]O)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[6]C[6]HH)(C[5]C[5]C)	C[6,6a](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,5|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[6]C[6]HH)(C[5]C[5]C){1|O<1>,2|H<1>,5|C<3>}	C[6,6a](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|O<1>,4|H<1>,5|C<3>}	110.4340	0.000	1	110.4340	0.000	1	110.4340	0.000	1	110.4340	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:3:3:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:N[5]-3:C[6a]-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]C[6a]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(N[5]C[6a]C[5])(C[6a]C[6a]2){1|C<4>,1|O<1>,6|H<1>,7|C<3>}	N[5,6](C[5,6]C[6,6a]C[6a]N[5])(C[5]C[6a]C[5]H)(C[6]C[6]HH){1|O<1>,2|H<1>,7|C<3>}	C[6,6a](C[5,6]N[5,6]C[6a]N[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,4|H<1>,5|C<3>}	113.2670	0.000	1	113.2670	0.000	1	113.2670	0.000	1	113.2670	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:2:2:	3:4:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:O[5]-2:O[6]-2:	C[6a,6a]-3:C[5,6]-4:C[6,6a]-3:	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,6]O[5]O[6])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(O[5]C[5])(O[6]C[6])	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,6]O[5]O[6])(C[5]C[5]CH)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(O[5]C[5])(O[6]C[6]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6]){1|O<1>,2|C<3>,3|C<4>,3|H<1>,3|O<2>}	109.3920	0.000	1	109.3920	0.000	1	110.0073	0.284	3	110.0073	0.284	3	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:2:2:	3:4:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:O[5]-2:O[6]-2:	C[6a,6a]-3:C[5,6]-4:C[6,6a]-3:	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,6]O[5]O[6])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(O[5]C[5])(O[6]C[6])	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])	C[5,6](C[6,6a]C[6a,6a]C[6,6a])(N[5,6]O[5]O[6])(C[5]C[5]HH)(H){1|H<1>,2|C<4>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(O[5]C[5])(O[6]C[6]){2|C<3>,2|C<4>,4|H<1>}	C[6,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6]){1|O<1>,2|C<3>,2|C<4>,3|O<2>,4|H<1>}	110.3150	0.004	2	110.3150	0.000	2	110.0073	0.284	3	110.0073	0.284	3	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:3:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CN)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]N[6]N)(N[5]C[5]S)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CN)(H){1|N<2>,1|N<3>,1|S<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]N[6]N)(N[5]C[5]S){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	112.0330	0.000	1	112.0330	0.000	1	112.0330	0.000	1	112.0330	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:3:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5,5]-4:H-1:	C[5,6]-4:C[6,6a]-3:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6,6a]C[5])(C[5,5]C[5]3)(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6,6a]C[5])(C[5,5]C[5]3)(H){2|O<1>,5|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]HH){3|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	112.0970	0.000	1	112.0970	0.000	1	112.0970	0.000	1	112.0970	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:2:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:O-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]O)(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(OC)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]O)(C[5]C[5]CH)(H){1|C<4>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(OC){1|O<2>,3|C<3>,4|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|O<2>,4|H<1>}	104.1460	0.000	1	104.1460	0.000	1	104.1460	0.000	1	107.7190	25.533	2	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:2:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:N[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6a]N[6]H)(N[5]C[5])	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]HH)(H){1|N<3>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6a]N[6]H)(N[5]C[5]){3|H<1>,5|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,5|H<1>}	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	107.7190	25.533	2	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	3:4:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-3:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5]O[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5,6]C[5]H)(C[5]O[5]O)	C[6,6a](C[6,6a]C[5,6]C[6a])(C[5,6]N[5,6]C[5]H)(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5]O[5]HH)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5,6]C[5]H)(C[5]O[5]O){4|C<3>,5|H<1>}	C[6,6a](C[6,6a]C[5,6]C[6a])(C[5,6]N[5,6]C[5]H)(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>,5|H<1>}	109.0240	0.000	2	109.0240	0.000	2	109.0240	0.000	2	109.0240	0.000	2	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6a])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6a])(C[5]C[5]CH)(H){3|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(C[6a]C[6a]2){1|O<1>,4|H<1>,6|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	110.5740	0.000	1	110.5740	0.000	1	110.5740	0.000	1	111.6612	3.289	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]H)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H){2|C<2>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]H){3|H<1>,4|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,3|C<3>,4|H<1>}	108.2750	0.000	1	108.2750	0.000	1	109.6160	8.859	3	111.6612	3.289	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CS)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(C[6]C[6]H)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CS)(H){1|C<4>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(C[6]C[6]H){1|C<4>,1|S<3>,2|H<1>,3|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|S<3>,2|C<4>,3|C<3>,3|H<1>}	113.0270	0.000	1	113.0270	0.000	1	109.6160	8.859	3	111.6612	3.289	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]H)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(H){1|N<3>,2|C<2>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]H){1|N<3>,2|C<3>,4|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,5|H<1>}	107.5460	0.000	1	107.5460	0.000	1	109.6160	8.859	3	111.6612	3.289	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|Br<1>,1|N<3>,2|C<3>,2|C<4>,4|H<1>}	112.5060	0.000	2	112.4637	0.278	9	112.4637	0.278	9	111.6612	3.289	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C){1|O<1>,3|C<3>,3|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	112.1470	0.000	1	112.4637	0.278	9	112.4637	0.278	9	111.6612	3.289	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H){1|C<4>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C){1|C<2>,2|C<3>,5|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<2>,1|C<3>,1|N<3>,2|C<4>,5|H<1>}	113.0525	0.392	2	112.4637	0.278	9	112.4637	0.278	9	111.6612	3.289	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H){1|C<4>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C){4|C<3>,4|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	112.7210	0.000	1	112.4637	0.278	9	112.4637	0.278	9	111.6612	3.289	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H){2|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C){2|C<3>,2|C<4>,4|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|N<3>,3|C<4>,4|H<1>}	112.2430	0.000	1	112.4637	0.278	9	112.4637	0.278	9	111.6612	3.289	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:3:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CH)(H){2|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C){2|C<3>,2|C<4>,4|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	111.9725	0.821	2	112.4637	0.278	9	112.4637	0.278	9	111.6612	3.289	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5,5]-4:H-1:	C[5,6]-4:C[5,5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,5]C[6])(C[5,5]C[5]3)(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]C[5,6a]C[5]2)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,5]C[6])(C[5,5]C[5]3)(H){1|C<4>,1|N<3>,1|O<1>,6|C<3>,6|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]C[5,6a]C[5]2)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,4|C<4>,4|H<1>}	110.2720	0.000	1	110.2720	0.000	1	110.2720	0.000	1	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5,5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5,5]C[5]3)(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5,5]C[5]3)(H){1|C<2>,1|C<4>,1|O<2>,2|O<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH){1|N<2>,2|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H){3|C<4>,3|H<1>,4|C<3>}	114.5080	0.000	1	113.9873	0.337	4	113.9873	0.337	4	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5,5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5,5]C[5]3)(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(C[5,5]C[5]3)(H){1|C<2>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH){1|N<2>,2|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H){3|C<4>,3|H<1>,4|C<3>}	113.8137	0.570	3	113.9873	0.337	4	113.9873	0.337	4	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,5]C[6])(C[5]C[5,5]HH)(H)	N[5,6](C[5,5]C[5,5a]C[5,5]H)(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,5]C[6])(C[5]C[5,5]HH)(H){2|C<4>,3|C<3>,5|H<1>}	N[5,6](C[5,5]C[5,5a]C[5,5]H)(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	110.2420	0.000	1	110.2420	0.000	1	110.2420	0.000	1	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6]CH)(H){2|C<4>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH){1|C<4>,4|H<1>,5|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,3|C<4>,5|H<1>}	113.5420	0.000	1	113.5420	0.000	1	113.6405	0.019	2	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(H){2|C<4>,3|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH){1|C<4>,4|C<3>,5|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,3|C<4>,6|H<1>}	113.7390	0.000	1	113.7390	0.000	1	113.6405	0.019	2	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5,6]-4:S-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]S)(C[5]C[5]CC)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]S)(C[5]C[5]CC)(H){3|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(SC[6a]OO){2|H<1>,5|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|S<4>,2|C<4>,2|H<1>,4|C<3>}	110.0250	0.000	1	110.0250	0.000	1	110.0250	0.000	1	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]CH)(H){1|C<4>,4|C<3>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH){4|C<3>,4|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,3|C<4>,5|H<1>}	114.4150	0.000	1	114.4150	0.000	1	111.9995	11.669	2	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HS)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HS)(H){1|C<4>,1|S<4>,2|C<3>,6|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]HH)(C[6]C[6]HH){2|C<3>,2|S<4>,4|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<3>,1|O<2>,1|S<4>,3|C<4>,4|H<1>}	109.5840	0.000	1	109.5840	0.000	1	111.9995	11.669	2	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]C[5]CC)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]C[5]CC)(H){1|O<2>,2|O<1>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO){2|C<2>,2|C<3>,2|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|C<3>,1|S<4>,2|C<2>,2|C<4>,2|H<1>}	115.6480	0.000	1	115.6480	0.000	1	113.8515	6.455	2	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:1:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(C[5]C[5]CH)(H){1|C<4>,1|O<2>,2|C<3>,2|O<1>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO){3|C<3>,3|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]C[6a]H){1|Br<1>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	112.0550	0.000	1	112.0550	0.000	1	113.8515	6.455	2	112.7285	4.189	13	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:3:4:3:	4:4:4:	4:3:3:	C[6,6a]-3:N[5,6]-3:C[5]-4:C[6a]-3:	C[5,6]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6]CH)(C[6a]C[6a]2)	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6]C[6,6a]C[5,6]H)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[6])(C[5]C[5,6]CH)(C[6a]C[6a]2){2|C<4>,5|C<3>,7|H<1>}	N[5,6](C[5,6]C[6,6a]C[6a]C[5])(C[5,6]C[6,6a]C[5,6]H)(C[6]C[6]HH){1|C<4>,4|H<1>,7|C<3>}	C[6,6a](C[5,6]N[5,6]C[6a]C[5])(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){3|C<4>,4|C<3>,5|H<1>}	112.3250	0.000	1	112.3250	0.000	1	112.3250	0.000	1	112.3250	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:2:	4:3:3:	C[6,6a]-3:C[3,5]-4:N[5,6]-3:H-1:	C[5,6]-4:C[6]-4:O[5]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[3]C)(N[5,6]C[6]O[5])(H)	N[5,6](C[5,6]C[6,6a]C[3,5]H)(C[6]C[6a]N[6]H)(O[5]C[3,5])	C[6,6a](C[5,6]C[3,5]N[5,6]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[3,5]C[3,5]C[3]C)(N[5,6]C[6]O[5])(H){1|N<3>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[3,5]H)(C[6]C[6a]N[6]H)(O[5]C[3,5]){2|C<4>,6|C<3>}	C[6,6a](C[5,6]C[3,5]N[5,6]H)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	110.8950	0.000	1	110.8950	0.000	1	110.8950	0.000	1	110.8950	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5]CH)(C[6]C[6]H)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5]C[6])(H){1|N<3>,1|O<1>,4|H<1>,7|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5]CH)(C[6]C[6]H){2|H<1>,5|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<4>,3|H<1>,4|C<3>}	113.3360	0.000	2	113.3360	0.000	2	113.3360	0.000	2	112.5932	0.637	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6,6a]-3:C[5]-4:N[5,6]-3:H-1:	C[5,6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[6]N[5])(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[6]N[5])(H){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C){1|O<1>,3|C<3>,3|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|C<4>,1|N<3>,3|C<3>,5|H<1>}	112.4340	0.177	2	112.0980	0.354	3	112.0980	0.354	3	112.5932	0.637	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:3:	4:3:3:	C[6,6a]-3:C[5]-4:N[5,6]-3:H-1:	C[5,6]-4:C[6]-4:N[5]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[6]N[5])(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[6]N[5])(H){2|C<4>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(N[5]C[5]C){1|C<4>,3|C<3>,4|H<1>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|C<4>,5|H<1>}	111.4260	0.000	1	112.0980	0.354	3	112.0980	0.354	3	112.5932	0.637	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:H-1:	C[5,6]-4:C[5,5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]C[5,6a]C[5]2)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,5]C[6])(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>,7|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]C[5,6a]C[5]2)(C[6]C[6]HH){1|N<3>,1|O<1>,3|H<1>,7|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){3|C<3>,3|C<4>,4|H<1>}	109.4980	0.000	1	109.4980	0.000	1	109.4980	0.000	1	109.6332	0.846	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C[5])(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C[5])(H){1|C<2>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH){1|N<2>,2|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H){3|C<4>,3|H<1>,4|C<3>}	109.3210	0.000	1	108.8225	0.497	2	108.8225	0.497	2	109.6332	0.846	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C[5])(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(N[5,6]C[5,6]C[5])(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH){1|N<2>,2|H<1>,6|C<3>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[5,6]C[6a])(C[6a]C[6a]H){3|C<4>,3|H<1>,4|C<3>}	108.3240	0.000	1	108.8225	0.497	2	108.8225	0.497	2	109.6332	0.846	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5,6]-4:N[5,6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(H)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]HH)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]C)(N[5,6]C[5]C[6])(H){2|C<4>,3|C<3>,7|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]HH)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|C<4>,3|H<1>}	110.5900	0.000	1	110.5900	0.000	1	110.5900	0.000	1	109.6332	0.846	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:1:	4:4:4:	4:3:3:	C[6,6a]-3:C[5]-4:N[5,6]-3:H-1:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,5]C[6a]H)(N[5,6]C[5,5]C[6])(H)	N[5,6](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[5,5]C[6a]H)(N[5,6]C[5,5]C[6])(H){2|C<4>,3|H<1>,7|C<3>}	N[5,6](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,3|C<4>,5|H<1>}	110.4330	0.000	1	110.4330	0.000	1	110.4330	0.000	1	109.6332	0.846	5	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:4:	4:3:2:	4:3:3:	C[6,6a]-3:C[5]-4:N[5,6]-3:C-4:	C[5,6]-4:C[5]-3:N[6]-2:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]N[6])(CH3)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[6a]C[5])(N[6]C[6])	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]C[5]H)(N[5,6]C[5]N[6])(CH3){2|H<1>,6|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[6a]C[5])(N[6]C[6]){3|H<1>,5|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){1|N<2>,4|C<3>,4|H<1>}	110.4590	0.000	1	110.4590	0.000	1	110.4590	0.000	1	110.4590	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	3:4:3:4:	4:3:3:	4:3:3:	C[6,6a]-3:C[5]-4:N[5,6]-3:C-4:	C[5,6]-4:C[5]-3:C[6]-3:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(N[5,6]C[5]C[6])(CF3)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]N[5]H)(C[6]N[6]O)	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5]C[6a]N[5]C)(N[5,6]C[5]C[6])(CF3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]N[5]H)(C[6]N[6]O){1|C<4>,4|C<3>}	C[6,6a](C[5,6]N[5,6]C[5]C)(C[6,6a]C[6a]N[6])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,5|C<3>}	111.2290	0.000	1	111.2290	0.000	1	111.2290	0.000	1	111.2290	0.000	1	111.9417	5.214	77	111.8053	6.133	86
474	542	643	6:SP3_SP2_SP3	C[5,6]	N[5,6]	C[6,6a]	4:3:3:1:	4:3:4:	4:3:3:	C[5,5]-4:C[6,6a]-3:N[5,6]-3:H-1:	C[5,6]-4:N[5]-3:C[6]-4:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[5,6](C[5,5]C[5,6a]C[5,5]N)(C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(N[5]C[5,5]S)(C[6]C[6]HH)	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H)	C[5,6](C[5,5]C[5,6a]C[5,5]N)(C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(H){1|C<4>,1|N<3>,1|S<4>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(N[5]C[5,5]S)(C[6]C[6]HH){2|N<3>,3|C<3>,3|H<1>}	C[6,6a](C[5,6]C[5,5]N[5,6]H)(C[6,6a]C[6a]C[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,2|N<3>,4|H<1>}	113.2720	0.000	1	113.2720	0.000	1	113.2720	0.000	1	113.2720	0.000	1	111.9417	5.214	77	111.8053	6.133	86